Mercurial > repos > recetox > matchms_networking
changeset 5:8147d93d372d draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/formatter.py Tue Jun 27 14:29:16 2023 +0000 @@ -0,0 +1,49 @@ +import click +from matchms.importing import scores_from_json +from pandas import DataFrame + + +def scores_to_dataframe(scores): + """Unpack scores from matchms.scores into two dataframes of scores and matches. + + Args: + scores (matchms.scores): matchms.scores object. + + Returns: + DataFrame: Scores + DataFrame: Matches + """ + dataframe = DataFrame(columns=['query', 'reference', *scores.scores.score_names]) + + for i, (row, col) in enumerate(zip(scores.scores.row, scores.scores.col)): + dataframe.loc[i] = [scores.queries[col].metadata['compound_name'], scores.references[row].metadata['compound_name'], *scores.scores.data[i]] + + return dataframe + + +def load_data(scores_filename: str) -> DataFrame: + """Load data from filenames and join on compound id. + + Args: + scores_filename (str): Path to json file with serialized scores. + + Returns: + DataFrame: Joined dataframe on compounds containing scores and matches in long format. + """ + scores = scores_from_json(scores_filename) + scores = scores_to_dataframe(scores) + + return scores + + +@click.group(invoke_without_command=True) +@click.option('--sf', 'scores_filename', type=click.Path(exists=True), required=True) +@click.option('--o', 'output_filename', type=click.Path(writable=True), required=True) +def cli(scores_filename, output_filename): + result = load_data(scores_filename) + result.to_csv(output_filename, sep="\t", index=False) + pass + + +if __name__ == '__main__': + cli()
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/help.xml Tue Jun 27 14:29:16 2023 +0000 @@ -0,0 +1,58 @@ +<macros> + <token name="@HELP_matchms@"> + Documentation + The Python library matchms provides functions to convert, filter and compare mass spectrometry data. + For an overview of the different galaxy modules, see the figure below. + For detailed documentation on the tool, see https://github.com/matchms/matchms/blob/master/README.rst + and https://matchms.readthedocs.io/en/latest/ for the Python API. + + To get more familiar with the library, there is a `tutorial`_ available which explains how to build a mass spectrometry data processing + pipeline with matchms. + + .. _tutorial: https://medium.com/escience-center/build-your-own-mass-spectrometry-analysis-pipeline-in-python-using-matchms-part-i-d96c718c68ee + + Overview + .. image:: https://github.com/RECETOX/galaxytools/raw/29e54e69dab6ab1263f56d35ea19f5d7f284d728/tools/matchms/images/matchms_galaxytools.png + :width: 3120 + :height: 1686 + :scale: 30 + :alt: Overview of different matchms galaxytools and how they are connected. + </token> + <token name="@HELP_matchms_networking@"> + <![CDATA[ + Documentation + For documentation on the tool see https://github.com/matchms/matchms/blob/master/README.rst + and https://matchms.readthedocs.io/en/latest/. + + **Upstream Tools** + + matchms similarity + + **Downstream Tools** + + The output is a network-graph file that can be visualized using graph visualization software (e.g., Cytoscape). + ]]> + </token> + + <token name="@HELP_formatter@"> + <![CDATA[ + Usage + This tool creates user friendly tables from the similarity scores produced by **matchms similarity**. + The tool can be operated on two modes based on (i) thresholds or (ii) top k matches. + + Input Table Format + The tool expects a JSON file containing serialized matchms Scores object. + + Output Table Format + +----------+-----------+---------+--------+ + | query | reference | matches | scores | + +==========+===========+=========+========+ + | C001 | Glycine | 6 | 0.5 | + +----------+-----------+---------+--------+ + | C002 | Glycine | 3 | 0.34 | + +----------+-----------+---------+--------+ + | ... | ... | ... | ... | + +----------+-----------+---------+--------+ + ]]> + </token> +</macros> \ No newline at end of file
--- a/macros.xml Thu May 25 09:06:20 2023 +0000 +++ b/macros.xml Tue Jun 27 14:29:16 2023 +0000 @@ -1,5 +1,5 @@ <macros> - <token name="@TOOL_VERSION@">0.17.0</token> + <token name="@TOOL_VERSION@">0.20.0</token> <xml name="creator"> <creator> @@ -31,69 +31,75 @@ </creator> </xml> - <token name="@HELP_matchms@"> - <![CDATA[ - Documentation - For documentation on the tool see https://github.com/matchms/matchms/blob/master/README.rst - and https://matchms.readthedocs.io/en/latest/. + <xml name="bio.tools"> + <xrefs> + <xref type="bio.tools">matchms</xref> + </xrefs> + </xml> - Upstream Tools - +-----------+---------------+--------+-----------+ - | Name | Output File | Format | Parameter | - +===========+===============+========+===========+ - | RAMClustR | Mass spectra | msp | references| - +-----------+---------------+--------+-----------+ - | RAMClustR | Mass spectra | msp | queries | - +-----------+---------------+--------+-----------+ + <xml name="similarity_metrics"> + <option value="CosineGreedy" selected="true">CosineGreedy</option> + <option value="CosineHungarian">CosineHungarian</option> + <option value="ModifiedCosine">ModifiedCosine</option> + <option value="NeutralLossesCosine">NeutralLossesCosine</option> + </xml> - Downstream Tools - The output is a JSON file containing serialized matchMS Scores object. The file can be processed by **matchMS output formatter**. - ]]> - </token> - - <token name="@HELP_matchms_networking@"> - <![CDATA[ - Documentation - For documentation on the tool see https://github.com/matchms/matchms/blob/master/README.rst - and https://matchms.readthedocs.io/en/latest/. - - **Upstream Tools** + <xml name="similarity_algorithm_params"> + <section name="algorithm" title="Algorithm Parameters" expanded="true"> + <param label="tolerance [Da]" name="tolerance" type="float" value="0.1" + help="Peaks will be considered a match when less than tolerance apart. Absolute m/z value, not in ppm."/> + <param label="mz_power" name="mz_power" type="float" value="0.0" + help="The power to raise mz to in the cosine function."/> + <param label="intensity_power" name="intensity_power" type="float" value="1.0" + help="The power to raise intensity to in the cosine function."/> + </section> + </xml> - matchMS similarity - - **Downstream Tools** - - The output is a network-graph file that can be visualized using graph visualization software (e.g., Cytoscape). - ]]> - </token> - - <token name="@HELP_formatter@"> - <![CDATA[ - Usage - This tool creates user friendly tables from the similarity scores produced by **matchMS similarity**. - The tool can be operated on two modes based on (i) thresholds or (ii) top k matches. - - Input Table Format - The tool expects a JSON file containing serialized matchMS Scores object. + <xml name="input_param"> + <conditional name="scores"> + <param name="use_scores" label="Use Scores Object" type="boolean" truevalue="TRUE" falsevalue="FALSE" + checked="false"/> + <when value="TRUE"> + <param label="Scores object" name="scores_in" type="data" format="json" + help="Scores objects calculated previously using one of the matchms similarity tools." /> + <param label="join type" name="join_type" type="select" display="radio" + help="The join type to use for appending scores - see [1] for details."> + <option value="left" selected="true">left</option> + <option value="inner">inner</option> + <option value="right">right</option> + <option value="outer">outer</option> + </param> + </when> + <when value="FALSE"> + <param label="Queries spectra" name="queries" type="data" format="msp" + help="Query mass spectra to match against references."/> + <param label="Reference spectra" name="references" type="data" format="msp" + help="Reference mass spectra to match against as library."/> + </when> + </conditional> + </xml> - Output Table Format - +----------+-----------+---------+--------+ - | query | reference | matches | scores | - +==========+===========+=========+========+ - | C001 | Glycine | 6 | 0.5 | - +----------+-----------+---------+--------+ - | C002 | Glycine | 3 | 0.34 | - +----------+-----------+---------+--------+ - | ... | ... | ... | ... | - +----------+-----------+---------+--------+ - ]]> - </token> - - <xml name="citations"> - <citations> - <citation type="doi">10.5281/zenodo.7178586</citation> - <citation type="doi">10.21105/joss.02411</citation> - </citations> - </xml> + <xml name="citations"> + <citations> + <citation type="doi">10.5281/zenodo.7178586</citation> + <citation type="doi">10.21105/joss.02411</citation> + </citations> + </xml> +<token name="@init_scores@"> +from matchms.importing import load_from_msp, scores_from_json +from matchms import Scores +#if $scores.use_scores +scores = scores_from_json("$scores_in") +join_type = "$scores.join_type" +#else +scores = Scores(references=list(load_from_msp("$references")), queries=list(load_from_msp("$queries")), is_symmetric=False) +join_type = "left" +#end if +</token> + +<token name="@init_logger@"> +from matchms import set_matchms_logger_level +set_matchms_logger_level("WARNING") +</token> </macros>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/matchms_filtering_wrapper.py Tue Jun 27 14:29:16 2023 +0000 @@ -0,0 +1,77 @@ +import argparse +import sys + +from matchms.exporting import save_as_mgf, save_as_msp +from matchms.filtering import add_compound_name, add_fingerprint, add_losses, add_parent_mass, add_precursor_mz,\ + add_retention_index, add_retention_time, clean_compound_name +from matchms.filtering import default_filters, normalize_intensities, select_by_mz, select_by_relative_intensity +from matchms.importing import load_from_mgf, load_from_msp + + +def main(argv): + parser = argparse.ArgumentParser(description="Compute MSP similarity scores") + parser.add_argument("--spectra", type=str, required=True, help="Mass spectra file to be filtered.") + parser.add_argument("--spectra_format", type=str, required=True, help="Format of spectra file.") + parser.add_argument("--output", type=str, required=True, help="Filtered mass spectra file.") + parser.add_argument("-normalise_intensities", action='store_true', + help="Normalize intensities of peaks (and losses) to unit height.") + parser.add_argument("-default_filters", action='store_true', + help="Collection of filters that are considered default and that do no require any (factory) arguments.") + parser.add_argument("-clean_metadata", action='store_true', + help="Apply all adding and cleaning filters if possible, so that the spectra have canonical metadata.") + parser.add_argument("-relative_intensity", action='store_true', + help="Keep only peaks within set relative intensity range (keep if to_intensity >= intensity >= from_intensity).") + parser.add_argument("--from_intensity", type=float, help="Lower bound for intensity filter") + parser.add_argument("--to_intensity", type=float, help="Upper bound for intensity filter") + parser.add_argument("-mz_range", action='store_true', + help="Keep only peaks between set m/z range (keep if to_mz >= m/z >= from_mz).") + parser.add_argument("--from_mz", type=float, help="Lower bound for m/z filter") + parser.add_argument("--to_mz", type=float, help="Upper bound for m/z filter") + args = parser.parse_args() + + if not (args.normalise_intensities + or args.default_filters + or args.clean_metadata + or args.relative_intensity + or args.mz_range): + raise ValueError('No filter selected.') + + if args.spectra_format == 'msp': + spectra = list(load_from_msp(args.spectra)) + elif args.queries_format == 'mgf': + spectra = list(load_from_mgf(args.spectra)) + else: + raise ValueError(f'File format {args.spectra_format} not supported for mass spectra file.') + + filtered_spectra = [] + for spectrum in spectra: + if args.normalise_intensities: + spectrum = normalize_intensities(spectrum) + + if args.default_filters: + spectrum = default_filters(spectrum) + + if args.clean_metadata: + filters = [add_compound_name, add_precursor_mz, add_fingerprint, add_losses, add_parent_mass, + add_retention_index, add_retention_time, clean_compound_name] + for metadata_filter in filters: + spectrum = metadata_filter(spectrum) + + if args.relative_intensity: + spectrum = select_by_relative_intensity(spectrum, args.from_intensity, args.to_intensity) + + if args.mz_range: + spectrum = select_by_mz(spectrum, args.from_mz, args.to_mz) + + filtered_spectra.append(spectrum) + + if args.spectra_format == 'msp': + save_as_msp(filtered_spectra, args.output) + else: + save_as_mgf(filtered_spectra, args.output) + + return 0 + + +if __name__ == "__main__": + main(argv=sys.argv[1:])
--- a/matchms_networking.xml Thu May 25 09:06:20 2023 +0000 +++ b/matchms_networking.xml Tue Jun 27 14:29:16 2023 +0000 @@ -1,10 +1,16 @@ -<tool id="matchms_networking" name="matchMS networking" version="@TOOL_VERSION@+galaxy0" python_template_version="3.5"> - <description>create similarity network graph from matchMS similarity scores</description> +<tool id="matchms_networking" name="matchms networking" version="@TOOL_VERSION@+galaxy0" profile="21.09"> + <description>create similarity network graph from matchms similarity scores</description> <macros> <import>macros.xml</import> + <import>help.xml</import> </macros> <expand macro="creator"/> + <edam_operations> + <edam_operation>operation_3927</edam_operation> + <edam_operation>operation_3925</edam_operation> + </edam_operations> + <expand macro="bio.tools"/> <requirements> <requirement type="package" version="@TOOL_VERSION@">matchms</requirement> @@ -22,23 +28,29 @@ <configfiles> <configfile name="matchms_networking_cli"> python3 ${__tool_directory__}/matchms_networking_wrapper.py \ - --graph_format "$graph_format" \ - --identifier "$identifier_key" \ - --top_n "$top_n" \ - --max_links "$max_links" \ - --score_cutoff "$score_cutoff" \ - --link_method "$link_method" \ + --score_name '${score_layer_name}_score' \ + --graph_format '$graph_format' \ + --identifier '$identifier_key' \ + --top_n '$top_n' \ + --max_links '$max_links' \ + --score_cutoff '$score_cutoff' \ + --link_method '$link_method' \ #if $keep_unconnected_nodes --keep_unconnected_nodes \ #end if - "$scores" \ - "$similarity_network_file" + '$scores' \ + '$similarity_network_file' </configfile> </configfiles> <inputs> <param label="Similarity scores" name="scores" type="data" format="json" - help="matchMS similarity-scores file."/> + help="matchms similarity-scores file."/> + <param label="Score Layer" name="score_layer_name" type="select" help="Metric of the score layer to create a network from."> + <expand macro="similarity_metrics"/> + </param> + <param label="Identifier key" name="identifier_key" type="text" value="compound_name" + help="Unique metadata identifier of each spectrum from which scores are computed."/> <param label="Network-graph format" name="graph_format" type="select" help="Output format of the similarity network."> <option value="graphml">graphml</option> @@ -47,8 +59,6 @@ <option value="gml">gml</option> <option value="json">json</option> </param> - <param label="Identifier key" name="identifier_key" type="text" - help="Unique metadata identifier of each spectrum from which scores are computed."/> <param label="Number of top edges to keep" name="top_n" type="integer" value="20" help="The number of highest-score edges to keep between a pair of nodes. Depending on 'Link method' parameter the top N edges will be selected either from disjoined sets of individual specta or joined subset of scores between the given pair of spectra. This value has to be higher than the 'Maximum number of links'."/> @@ -87,9 +97,9 @@ <output name="similarity_network_file" ftype="graphml"> <assert_contents> <is_valid_xml /> - <has_line_matching expression='.*node id="C[0-9]*"\/.' n="138"/> - <has_line_matching expression='.*edge source="C[0-9]*" target="C[0-9]*".' n="16"/> - <has_line_matching expression='\s*.data key="d0".0\.[0-9]*.*' n="16"/> + <has_line_matching expression='.*node id="C[0-9]*"\/.' n="51"/> + <has_line_matching expression='.*edge source="C[0-9]*" target="C[0-9]*".' n="4"/> + <has_line_matching expression='\s*.data key="d0".0\.[0-9]*.*' n="4"/> </assert_contents> </output> </test> @@ -99,8 +109,8 @@ <param name="identifier_key" value="compound_name"/> <output name="similarity_network_file" ftype="cyjs"> <assert_contents> - <has_text_matching expression='{"data": {"id": "C[0-9]*", "value": "C[0-9]*", "name": "C[0-9]*"}}' n="138"/> - <has_text_matching expression='{"data": {"weight": 0\.[0-9]*, "source": "C[0-9]*", "target": "C[0-9]*"}}' n="16"/> + <has_text_matching expression='{"data": {"id": "C[0-9]*", "value": "C[0-9]*", "name": "C[0-9]*"}}' n="51"/> + <has_text_matching expression='{"data": {"weight": 0\.[0-9]*, "source": "C[0-9]*", "target": "C[0-9]*"}}' n="4"/> </assert_contents> </output> </test> @@ -111,8 +121,8 @@ <output name="similarity_network_file" ftype="gexf"> <assert_contents> <is_valid_xml /> - <has_line_matching expression='.*node id="C[0-9]*" label="C[0-9]*" \/.' n="138"/> - <has_line_matching expression='\s*.edge source="C[0-9]*" target="C[0-9]*" id="[0-9]*" weight="0.[0-9]*" \/.' n="16"/> + <has_line_matching expression='.*node id="C[0-9]*" label="C[0-9]*" \/.' n="51"/> + <has_line_matching expression='\s*.edge source="C[0-9]*" target="C[0-9]*" id="[0-9]*" weight="0.[0-9]*" \/.' n="4"/> </assert_contents> </output> </test> @@ -122,8 +132,8 @@ <param name="identifier_key" value="compound_name"/> <output name="similarity_network_file" ftype="gml"> <assert_contents> - <has_line_matching expression='\s*node \[\n\s*id [0-9]*\n\s*label "C[0-9]*"\n\s*\]' n="138"/> - <has_line_matching expression='\s*edge \[\n\s*source [0-9]*\n\s*target [0-9]*\n\s*weight 0\.[0-9]*\n\s*\]' n="16"/> + <has_line_matching expression='\s*node \[\n\s*id [0-9]*\n\s*label "C[0-9]*"\n\s*\]' n="51"/> + <has_line_matching expression='\s*edge \[\n\s*source [0-9]*\n\s*target [0-9]*\n\s*weight 0\.[0-9]*\n\s*\]' n="4"/> </assert_contents> </output> </test> @@ -133,8 +143,8 @@ <param name="identifier_key" value="compound_name"/> <output name="similarity_network_file" ftype="json"> <assert_contents> - <has_text_matching expression='{"id": "C[0-9]*"}' n="138"/> - <has_text_matching expression='{"weight": 0\.[0-9]*, "source": "C[0-9]*", "target": "C[0-9]*"}' n="16"/> + <has_text_matching expression='{"id": "C[0-9]*"}' n="51"/> + <has_text_matching expression='{"weight": 0\.[0-9]*, "source": "C[0-9]*", "target": "C[0-9]*"}' n="4"/> </assert_contents> </output> </test> @@ -146,9 +156,9 @@ <output name="similarity_network_file" ftype="graphml"> <assert_contents> <is_valid_xml /> - <has_line_matching expression='.*node id="C[0-9]*"\/.' n="25"/> - <has_line_matching expression='.*edge source="C[0-9]*" target="C[0-9]*".' n="16"/> - <has_line_matching expression='\s*.data key="d0".0\.[0-9]*.*' n="16"/> + <has_line_matching expression='.*node id="C[0-9]*"\/.' n="8"/> + <has_line_matching expression='.*edge source="C[0-9]*" target="C[0-9]*".' n="4"/> + <has_line_matching expression='\s*.data key="d0".0\.[0-9]*.*' n="4"/> </assert_contents> </output> </test> @@ -161,9 +171,9 @@ <output name="similarity_network_file" ftype="graphml"> <assert_contents> <is_valid_xml /> - <has_line_matching expression='.*node id="C[0-9]*"\/.' n="59"/> - <has_line_matching expression='.*edge source="C[0-9]*" target="C[0-9]*".' n="52"/> - <has_line_matching expression='\s*.data key="d0".0\.[0-9]*.*' n="52"/> + <has_line_matching expression='.*node id="C[0-9]*"\/.' n="20"/> + <has_line_matching expression='.*edge source="C[0-9]*" target="C[0-9]*".' n="13"/> + <has_line_matching expression='\s*.data key="d0".0\.[0-9]*.*' n="13"/> </assert_contents> </output> </test> @@ -176,16 +186,17 @@ <param name="keep_unconnected_nodes" value="false"/> <output name="similarity_network_file" ftype="cyjs"> <assert_contents> - <has_text_matching expression='{"data": {"id": "C[0-9]*", "value": "C[0-9]*", "name": "C[0-9]*"}}' n="18"/> - <has_text_matching expression='{"data": {"weight": 0\.[0-9]*, "source": "C[0-9]*", "target": "C[0-9]*"}}' n="9"/> + <has_text_matching expression='{"data": {"id": "C[0-9]*", "value": "C[0-9]*", "name": "C[0-9]*"}}' n="6"/> + <has_text_matching expression='{"data": {"weight": 0\.[0-9]*, "source": "C[0-9]*", "target": "C[0-9]*"}}' n="3"/> </assert_contents> </output> </test> </tests> - <help><![CDATA[ + <help> @HELP_matchms_networking@ - ]]></help> + @HELP_matchms@ + </help> <expand macro="citations"/>
--- a/matchms_networking_wrapper.py Thu May 25 09:06:20 2023 +0000 +++ b/matchms_networking_wrapper.py Tue Jun 27 14:29:16 2023 +0000 @@ -8,13 +8,14 @@ def main(argv): parser = argparse.ArgumentParser(description="Create network-graph from similarity scores.") parser.add_argument("--graph_format", type=str, help="Format of the output similarity network.") + parser.add_argument("--score_name", type=str, help="Name of the score layer to use for creating the network graph.") parser.add_argument("--identifier", type=str, help="Unique metadata identifier of each spectrum from which scores are computed.") parser.add_argument("--top_n", type=int, help="Number of highest-score edges to keep.") parser.add_argument("--max_links", type=int, help="Maximum number of links to add per node.") parser.add_argument("--score_cutoff", type=float, help="Minimum similarity score value to link two spectra.") parser.add_argument("--link_method", type=str, help="Method for selecting top N edges for each node.") parser.add_argument("--keep_unconnected_nodes", help="Keep unconnected nodes in the network.", action="store_true") - parser.add_argument("scores", type=str, help="Path to matchMS similarity-scores .json file.") + parser.add_argument("scores", type=str, help="Path to matchms similarity-scores .json file.") parser.add_argument("output_filename", type=str, help="Path where to store the output similarity network.") args = parser.parse_args() @@ -27,7 +28,7 @@ link_method=args.link_method, keep_unconnected_nodes=args.keep_unconnected_nodes) - network.create_network(scores) + network.create_network(scores, args.score_name) network.export_to_file(filename=args.output_filename, graph_format=args.graph_format) return 0
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/matchms_similarity_wrapper.py Tue Jun 27 14:29:16 2023 +0000 @@ -0,0 +1,136 @@ +import argparse +import json +import sys + +from matchms import calculate_scores +from matchms.importing import load_from_mgf, load_from_msp +from matchms.similarity import (CosineGreedy, CosineHungarian, MetadataMatch, + ModifiedCosine, NeutralLossesCosine) +from spec2vec import Spec2Vec +from spec2vec.serialization.model_importing import load_weights, Word2VecLight + + +def convert_precursor_mz(spectrum): + """ + Check the presence of precursor m/z since it is needed for ModifiedCosine similarity metric. Convert to float if + needed, raise error if missing. + """ + + if "precursor_mz" in spectrum.metadata: + metadata = spectrum.metadata + metadata["precursor_mz"] = float(metadata["precursor_mz"]) + spectrum.metadata = metadata + return spectrum + else: + raise ValueError("Precursor_mz missing. Apply 'add_precursor_mz' filter first.") + + +def load_model(model_file, weights_file) -> Word2VecLight: + """ + Read a lightweight version of a :class:`~gensim.models.Word2Vec` model from disk. + + Parameters + ---------- + model_file: + A path of json file to load the model. + weights_file: + A path of `.npy` file to load the model's weights. + + Returns + ------- + :class:`~spec2vec.serialization.model_importing.Word2VecLight` – a lightweight version of a + :class:`~gensim.models.Word2Vec` + """ + with open(model_file, "r", encoding="utf-8") as f: + model: dict = json.load(f) + del (model["mapfile_path"]) + + weights = load_weights(weights_file, model["__weights_format"]) + return Word2VecLight(model, weights) + + +def main(argv): + parser = argparse.ArgumentParser(description="Compute MSP similarity scores") + parser.add_argument("-r", dest="ri_tolerance", type=float, help="Use RI filtering with given tolerance.") + parser.add_argument("-s", dest="symmetric", action='store_true', help="Computation is symmetric.") + parser.add_argument("--array_type", type=str, help="Type of array to use for storing scores (numpy or sparse).") + parser.add_argument("--ref", dest="references_filename", type=str, help="Path to reference spectra library.") + parser.add_argument("--ref_format", dest="references_format", type=str, help="Reference spectra library file format.") + parser.add_argument("--spec2vec_model", dest="spec2vec_model", type=str, help="Path to spec2vec model.") + parser.add_argument("--spec2vec_weights", dest="spec2vec_weights", type=str, help="Path to spec2vec weights.") + parser.add_argument("--allow_missing_percentage", dest="allowed_missing_percentage", type=lambda x: float(x) * 100.0, help="Maximum percentage of missing peaks in model corpus.") + parser.add_argument("queries_filename", type=str, help="Path to query spectra.") + parser.add_argument("queries_format", type=str, help="Query spectra file format.") + parser.add_argument("similarity_metric", type=str, help='Metric to use for matching.') + parser.add_argument("tolerance", type=float, help="Tolerance to use for peak matching.") + parser.add_argument("mz_power", type=float, help="The power to raise mz to in the cosine function.") + parser.add_argument("intensity_power", type=float, help="The power to raise intensity to in the cosine function.") + parser.add_argument("output_filename_scores", type=str, help="Path where to store the output .json scores.") + args = parser.parse_args() + + if args.queries_format == 'msp': + queries_spectra = list(load_from_msp(args.queries_filename)) + elif args.queries_format == 'mgf': + queries_spectra = list(load_from_mgf(args.queries_filename)) + else: + raise ValueError(f'File format {args.queries_format} not supported for query spectra.') + + if args.symmetric: + reference_spectra = queries_spectra.copy() + else: + if args.references_format == 'msp': + reference_spectra = list(load_from_msp(args.references_filename)) + elif args.references_format == 'mgf': + reference_spectra = list(load_from_mgf(args.references_filename)) + else: + raise ValueError(f'File format {args.references_format} not supported for reference spectra library.') + + if args.similarity_metric == 'CosineGreedy': + similarity_metric = CosineGreedy(args.tolerance, args.mz_power, args.intensity_power) + elif args.similarity_metric == 'CosineHungarian': + similarity_metric = CosineHungarian(args.tolerance, args.mz_power, args.intensity_power) + elif args.similarity_metric == 'ModifiedCosine': + similarity_metric = ModifiedCosine(args.tolerance, args.mz_power, args.intensity_power) + reference_spectra = list(map(convert_precursor_mz, reference_spectra)) + queries_spectra = list(map(convert_precursor_mz, queries_spectra)) + elif args.similarity_metric == 'NeutralLossesCosine': + similarity_metric = NeutralLossesCosine(args.tolerance, args.mz_power, args.intensity_power) + reference_spectra = list(map(convert_precursor_mz, reference_spectra)) + queries_spectra = list(map(convert_precursor_mz, queries_spectra)) + elif args.similarity_metric == 'Spec2Vec': + model = load_model(args.spec2vec_model, args.spec2vec_weights) + similarity_metric = Spec2Vec(model, intensity_weighting_power=args.intensity_power, allowed_missing_percentage=args.allowed_missing_percentage) + else: + return -1 + + print("Calculating scores...") + scores = calculate_scores( + references=reference_spectra, + queries=queries_spectra, + array_type=args.array_type, + similarity_function=similarity_metric, + is_symmetric=args.symmetric + ) + + if args.ri_tolerance is not None: + print("RI filtering with tolerance ", args.ri_tolerance) + ri_matches = calculate_scores(references=reference_spectra, + queries=queries_spectra, + similarity_function=MetadataMatch("retention_index", "difference", args.ri_tolerance), + array_type="numpy", + is_symmetric=args.symmetric).scores + scores.scores.add_coo_matrix(ri_matches, "MetadataMatch", join_type="inner") + + write_outputs(args, scores) + return 0 + + +def write_outputs(args, scores): + """Write Scores to json file.""" + print("Storing outputs...") + scores.to_json(args.output_filename_scores) + + +if __name__ == "__main__": + main(argv=sys.argv[1:]) + pass
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/matchms_split.py Tue Jun 27 14:29:16 2023 +0000 @@ -0,0 +1,90 @@ +import argparse +import itertools +import os +from typing import List + +from matchms.exporting import save_as_msp +from matchms.importing import load_from_msp + + +def get_spectra_names(spectra: list) -> List[str]: + """Read the keyword 'compound_name' from a spectra. + + Args: + spectra (list): List of individual spectra. + + Returns: + List[str]: List with 'compoud_name' of individual spectra. + """ + return [x.get("compound_name") for x in spectra] + + +def make_outdir(outdir: str): + """Create destination directory. + + Args: + outdir (str): Path to destination directory where split spectra files are generated. + """ + return os.mkdir(outdir) + + +def write_spectra(spectra, outdir): + """Generates MSP files of individual spectra. + + Args: + spectra (List[Spectrum]): Spectra to write to file + outdir (str): Path to destination directory. + """ + names = get_spectra_names(spectra) + for i in range(len(spectra)): + outpath = assemble_outpath(names[i], outdir) + save_as_msp(spectra[i], outpath) + + +def assemble_outpath(name, outdir): + """Filter special chracteres from name. + + Args: + name (str): Name to be filetered. + outdir (str): Path to destination directory. + """ + filename = ''.join(filter(str.isalnum, name)) + outfile = str(filename) + ".msp" + outpath = os.path.join(outdir, outfile) + return outpath + + +def split_round_robin(iterable, num_chunks): + chunks = [list() for _ in range(num_chunks)] + index = itertools.cycle(range(num_chunks)) + for value in iterable: + chunks[next(index)].append(value) + chunks = filter(lambda x: len(x) > 0, chunks) + return chunks + + +listarg = argparse.ArgumentParser() +listarg.add_argument('--filename', type=str) +listarg.add_argument('--method', type=str) +listarg.add_argument('--outdir', type=str) +listarg.add_argument('--parameter', type=int) +args = listarg.parse_args() +outdir = args.outdir +filename = args.filename +method = args.method +parameter = args.parameter + + +if __name__ == "__main__": + spectra = load_from_msp(filename, metadata_harmonization=True) + make_outdir(outdir) + + if method == "one-per-file": + write_spectra(list(spectra), outdir) + else: + if method == "chunk-size": + chunks = iter(lambda: list(itertools.islice(spectra, parameter)), []) + elif method == "num-chunks": + chunks = split_round_robin(spectra, parameter) + for i, x in enumerate(chunks): + save_as_msp(x, os.path.join(outdir, f"chunk_{i}.msp"))
--- a/test-data/convert/harmonized_msp_out.msp Thu May 25 09:06:20 2023 +0000 +++ b/test-data/convert/harmonized_msp_out.msp Tue Jun 27 14:29:16 2023 +0000 @@ -3,18 +3,15 @@ SPECTRUMTYPE: Centroid FORMULA: C4H10NO3PS INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N -INCHI: SMILES: COP(=O)(N=C(O)C)SC AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Acephate RETENTION_TIME: 1.232997 PRECURSOR_MZ: 184.0194 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 16 90.09368 1128.0 @@ -39,18 +36,15 @@ SPECTRUMTYPE: Centroid FORMULA: C12H11NO2 INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N -INCHI: SMILES: CN=C(Oc1cccc2c1cccc2)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Carbaryl RETENTION_TIME: 5.259445 PRECURSOR_MZ: 202.0863 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 1 145.06491 1326147.0 @@ -60,18 +54,15 @@ SPECTRUMTYPE: Centroid FORMULA: C8H16NO5P INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N -INCHI: SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Dicrotophos RETENTION_TIME: 2.025499 PRECURSOR_MZ: 238.0844 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 112.074 102027.0 @@ -85,18 +76,15 @@ SPECTRUMTYPE: Centroid FORMULA: C5H12NO3PS2 INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N -INCHI: SMILES: CN=C(CSP(=S)(OC)OC)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Dimethoate RETENTION_TIME: 2.866696 PRECURSOR_MZ: 230.0072 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 88.0219 548446.0 @@ -113,18 +101,15 @@ SPECTRUMTYPE: Centroid FORMULA: C21H22NO4Cl INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N -INCHI: SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Dimethomorph RETENTION_TIME: 7.060486 PRECURSOR_MZ: 388.1316 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 114.05532 468862.0 @@ -155,18 +140,15 @@ SPECTRUMTYPE: Centroid FORMULA: C2H8NO2PS INCHIKEY: NNKVPIKMPCQWCG-ZCFIWIBFSA-N -INCHI: SMILES: COP(=O)(SC)N AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Methamidophos RETENTION_TIME: 1.153307 PRECURSOR_MZ: 142.0089 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 98.00042 37721.0 @@ -179,18 +161,15 @@ SPECTRUMTYPE: Centroid FORMULA: C7H13O6P INCHIKEY: GEPDYQSQVLXLEU-UHFFFAOYSA-N -INCHI: SMILES: COC(=O)C=C(OP(=O)(OC)OC)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Mevinphos RETENTION_TIME: 2.876307 PRECURSOR_MZ: 225.0525 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 99.04416 295529.0 @@ -203,18 +182,15 @@ SPECTRUMTYPE: Centroid FORMULA: C5H12NO4PS INCHIKEY: PZXOQEXFMJCDPG-UHFFFAOYSA-N -INCHI: SMILES: CN=C(CSP(=O)(OC)OC)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Omethoate RETENTION_TIME: 1.33423 PRECURSOR_MZ: 214.0303 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 104.01654 86844.0 @@ -228,18 +204,15 @@ SPECTRUMTYPE: Centroid FORMULA: C16H20O6P2S3 INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N -INCHI: SMILES: COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Temephos RETENTION_TIME: 7.736881 PRECURSOR_MZ: 466.9978 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 44 124.98233 218400.0 @@ -292,18 +265,15 @@ SPECTRUMTYPE: Centroid FORMULA: C4H8O4Cl3P INCHIKEY: NFACJZMKEDPNKN-VKHMYHEASA-N -INCHI: SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Trichlorfon RETENTION_TIME: 2.242985 PRECURSOR_MZ: 256.9308 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 93.01007 104589.0 @@ -316,18 +286,15 @@ SPECTRUMTYPE: Centroid FORMULA: C8H18NO4PS2 INCHIKEY: LESVOLZBIFDZGS-ZETCQYMHSA-N -INCHI: SMILES: CN=C(C(SCCSP(=O)(OC)OC)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Vamidothion RETENTION_TIME: 2.914602 PRECURSOR_MZ: 288.0491 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 118.03215 464396.0 @@ -339,18 +306,15 @@ SPECTRUMTYPE: Centroid FORMULA: C7H14N2O4S INCHIKEY: YRRKLBAKDXSTNC-UHFFFAOYSA-N -INCHI: SMILES: CN=C(ON=CC(S(=O)(=O)C)(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Aldicarb sulfone RETENTION_TIME: 1.483623 PRECURSOR_MZ: 223.075 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 9 86.06018 763151.0 @@ -368,18 +332,15 @@ SPECTRUMTYPE: Centroid FORMULA: C20H30N2O5S INCHIKEY: FYZBOYWSHKHDMT-UHFFFAOYSA-N -INCHI: SMILES: CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Benfuracarb RETENTION_TIME: 7.163228 PRECURSOR_MZ: 411.1956 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 90.03748 30498.0 @@ -410,18 +371,15 @@ SPECTRUMTYPE: Centroid FORMULA: C7H14N2O4S INCHIKEY: CTJBHIROCMPUKL-HOITVRGQSA-N -INCHI: SMILES: CN=C(ON=C(C(S(=O)(=O)C)C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Butoxycarboxim RETENTION_TIME: 1.483623 PRECURSOR_MZ: 223.075 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 9 86.06018 763151.0 @@ -439,18 +397,15 @@ SPECTRUMTYPE: Centroid FORMULA: C18H26N2O5S INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N -INCHI: SMILES: CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Furathiocarb RETENTION_TIME: 7.19165 PRECURSOR_MZ: 383.1642 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 49 87.02665 170322.0 @@ -508,18 +463,15 @@ SPECTRUMTYPE: Centroid FORMULA: C10H11N3OS INCHIKEY: RRVIAQKBTUQODI-UHFFFAOYSA-N -INCHI: SMILES: CN=C(N(c1nc2c(s1)cccc2)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Methabenzthiazuron RETENTION_TIME: 6.711947 PRECURSOR_MZ: 222.0702 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 92.0498 456372.0 @@ -536,18 +488,15 @@ SPECTRUMTYPE: Centroid FORMULA: C9H16N4OS INCHIKEY: HBPDKDSFLXWOAE-UHFFFAOYSA-N -INCHI: SMILES: CN=C(N(c1nnc(s1)C(C)(C)C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Tebuthiuron RETENTION_TIME: 4.241355 PRECURSOR_MZ: 229.1121 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 9 88.0219 230604.0 @@ -565,18 +514,15 @@ SPECTRUMTYPE: Centroid FORMULA: C9H8N4OS INCHIKEY: HFCYZXMHUIHAQI-UHFFFAOYSA-N -INCHI: SMILES: OC(=Nc1ccccc1)Nc1cnns1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Thidiazuron RETENTION_TIME: 4.909884 PRECURSOR_MZ: 221.0497 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 92.04957 154355.0 @@ -592,18 +538,15 @@ SPECTRUMTYPE: Centroid FORMULA: C11H15NO2S INCHIKEY: HEZNVIYQEUHLNI-UHFFFAOYSA-N -INCHI: SMILES: CCSCc1ccccc1OC(=NC)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Ethiofencarb RETENTION_TIME: 5.074083 PRECURSOR_MZ: 226.09 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 6 95.04929 42106.0 @@ -618,18 +561,15 @@ SPECTRUMTYPE: Centroid FORMULA: C11H15NO2S INCHIKEY: YFBPRJGDJKVWAH-UHFFFAOYSA-N -INCHI: SMILES: CN=C(Oc1cc(C)c(c(c1)C)SC)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Methiocarb RETENTION_TIME: 6.352629 PRECURSOR_MZ: 226.0899 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 121.06488 799606.0 @@ -642,18 +582,15 @@ SPECTRUMTYPE: Centroid FORMULA: C12H15NO3 INCHIKEY: DUEPRVBVGDRKAG-UHFFFAOYSA-N -INCHI: SMILES: CN=C(Oc1cccc2c1OC(C2)(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Carbofuran RETENTION_TIME: 4.14677 PRECURSOR_MZ: 222.1128 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 10 91.05442 804154.0 @@ -672,18 +609,15 @@ SPECTRUMTYPE: Centroid FORMULA: C15H15N2O2Cl INCHIKEY: IVUXTESCPZUGJC-UHFFFAOYSA-N -INCHI: SMILES: Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Chloroxuron RETENTION_TIME: 6.824893 PRECURSOR_MZ: 291.09 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 34 94.04169 27706.0 @@ -726,18 +660,15 @@ SPECTRUMTYPE: Centroid FORMULA: C10H13N2OCl INCHIKEY: JXCGFZXSOMJFOA-UHFFFAOYSA-N -INCHI: SMILES: OC(=Nc1ccc(c(c1)Cl)C)N(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Chlortoluron RETENTION_TIME: 5.193264 PRECURSOR_MZ: 213.0795 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 14 89.03883 57032.0 @@ -760,18 +691,15 @@ SPECTRUMTYPE: Centroid FORMULA: C11H22N2O INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N -INCHI: SMILES: CN(C(=NC1CCCCCCC1)O)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Cycluron RETENTION_TIME: 5.00998 PRECURSOR_MZ: 199.1809 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 89.07108 1303776.0 @@ -784,18 +712,15 @@ SPECTRUMTYPE: Centroid FORMULA: C14H21NO4 INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N -INCHI: SMILES: CCOc1cc(ccc1OCC)N=C(OC(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Diethofencarb RETENTION_TIME: 6.124817 PRECURSOR_MZ: 268.1547 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 152.07103 98482.0 @@ -811,18 +736,15 @@ SPECTRUMTYPE: Centroid FORMULA: C14H9N2O2ClF2 INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N -INCHI: SMILES: O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Diflubenzuron RETENTION_TIME: 6.959446 PRECURSOR_MZ: 311.0396 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 141.01498 340685.0 @@ -834,18 +756,15 @@ SPECTRUMTYPE: Centroid FORMULA: C9H10N2OCl2 INCHIKEY: XMTQQYYKAHVGBJ-UHFFFAOYSA-N -INCHI: SMILES: OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Diuron RETENTION_TIME: 5.711479 PRECURSOR_MZ: 233.0248 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 123.99487 30141.0 @@ -862,18 +781,15 @@ SPECTRUMTYPE: Centroid FORMULA: C11H13NO4 INCHIKEY: SDKQRNRRDYRQKY-UHFFFAOYSA-N -INCHI: SMILES: CN=C(Oc1ccccc1C1OCCO1)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Dioxacarb RETENTION_TIME: 2.808769 PRECURSOR_MZ: 224.092 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 6 95.04929 26554.0 @@ -888,18 +804,15 @@ SPECTRUMTYPE: Centroid FORMULA: C11H13NO4 INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N -INCHI: SMILES: CN=C(Oc1cccc2c1OC(O2)(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Bendiocarb RETENTION_TIME: 4.036841 PRECURSOR_MZ: 224.092 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 109.02843 576717.0 @@ -912,18 +825,15 @@ SPECTRUMTYPE: Centroid FORMULA: C12H17NO2 INCHIKEY: DIRFUJHNVNOBMY-VIFPVBQESA-N -INCHI: SMILES: CCC(c1ccccc1OC(=NC)O)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Fenobucarb RETENTION_TIME: 5.279047 PRECURSOR_MZ: 208.1339 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 95.04929 2304002.0 @@ -937,18 +847,15 @@ SPECTRUMTYPE: Centroid FORMULA: C21H11N2O3ClF6 INCHIKEY: RYLHNOVXKPXDIP-UHFFFAOYSA-N -INCHI: SMILES: OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Flufenoxuron RETENTION_TIME: 7.258582 PRECURSOR_MZ: 489.044 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 9 140.03102 198040.0 @@ -966,18 +873,15 @@ SPECTRUMTYPE: Centroid FORMULA: C10H11N2OF3 INCHIKEY: RZILCCPWPBTYDO-UHFFFAOYSA-N -INCHI: SMILES: OC(=Nc1cccc(c1)C(F)(F)F)N(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Fluometuron RETENTION_TIME: 4.295248 PRECURSOR_MZ: 233.0903 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 14 133.02617 72647.0 @@ -1000,18 +904,15 @@ SPECTRUMTYPE: Centroid FORMULA: C12H10N3OCl INCHIKEY: GPXLRLUVLMHHIK-UHFFFAOYSA-N -INCHI: SMILES: OC(=Nc1ccccc1)Nc1ccnc(c1)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Forchlorfenuron RETENTION_TIME: 6.068144 PRECURSOR_MZ: 248.0593 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 6 93.04498 1144138.0 @@ -1026,18 +927,15 @@ SPECTRUMTYPE: Centroid FORMULA: C12H15NO4 INCHIKEY: RHSUJRQZTQNSLL-JTQLQIEISA-N -INCHI: SMILES: CN=C(Oc1cccc2c1OC(C2O)(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: 3-Hydroxycarbofuran RETENTION_TIME: 2.534817 PRECURSOR_MZ: 238.1075 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 135.08051 61121.0 @@ -1053,18 +951,15 @@ SPECTRUMTYPE: Centroid FORMULA: C22H17N3O7ClF3 INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N -INCHI: SMILES: COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Indoxacarb RETENTION_TIME: 7.23968 PRECURSOR_MZ: 528.0795 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 38 104.04956 303700.0 @@ -1111,18 +1006,15 @@ SPECTRUMTYPE: Centroid FORMULA: C18H28N2O3 INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N -INCHI: SMILES: CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Iprovalicarb RETENTION_TIME: 6.291288 PRECURSOR_MZ: 321.218 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 9 116.07085 2061421.0 @@ -1140,18 +1032,15 @@ SPECTRUMTYPE: Centroid FORMULA: C12H18N2O INCHIKEY: PUIYMUZLKQOUOZ-UHFFFAOYSA-N -INCHI: SMILES: O=C(N(C)C)Nc1ccc(cc1)C(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Isoproturon RETENTION_TIME: 4.953308 PRECURSOR_MZ: 207.1494 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 27 91.05442 804905.0 @@ -1187,18 +1076,15 @@ SPECTRUMTYPE: Centroid FORMULA: C9H10N2O2Cl2 INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N -INCHI: SMILES: CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Linuron RETENTION_TIME: 6.428301 PRECURSOR_MZ: 249.0202 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 17 123.99524 160993.0 @@ -1224,18 +1110,15 @@ SPECTRUMTYPE: Centroid FORMULA: C9H11N2O2Br INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N -INCHI: SMILES: CON(C(=O)Nc1ccc(cc1)Br)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Metobromuron RETENTION_TIME: 5.555997 PRECURSOR_MZ: 259.0081 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 90.03403 60649.0 @@ -1259,18 +1142,15 @@ SPECTRUMTYPE: Centroid FORMULA: C9H11N2O2Cl INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N -INCHI: SMILES: CON(C(=O)Nc1ccc(cc1)Cl)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Monolinuron RETENTION_TIME: 5.086284 PRECURSOR_MZ: 215.0587 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 16 90.03403 245033.0 @@ -1295,18 +1175,15 @@ SPECTRUMTYPE: Centroid FORMULA: C17H19NO4 INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N -INCHI: SMILES: CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Fenoxycarb RETENTION_TIME: 7.007411 PRECURSOR_MZ: 302.1392 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 88.03963 3398675.0 @@ -1319,18 +1196,15 @@ SPECTRUMTYPE: Centroid FORMULA: C9H12N2O INCHIKEY: XXOYNJXVWVNOOJ-UHFFFAOYSA-N -INCHI: SMILES: CN(C(=Nc1ccccc1)O)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Fenuron RETENTION_TIME: 2.603287 PRECURSOR_MZ: 165.1026 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 90.94795 13666.0 @@ -1347,18 +1221,15 @@ SPECTRUMTYPE: Centroid FORMULA: C11H15NO2 INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N -INCHI: SMILES: CN=C(Oc1ccccc1C(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Isoprocarb RETENTION_TIME: 4.552796 PRECURSOR_MZ: 194.1181 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 95.04929 1741248.0 @@ -1371,18 +1242,15 @@ SPECTRUMTYPE: Centroid FORMULA: C19H18N3O4Cl INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N -INCHI: SMILES: COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Pyraclostrobin RETENTION_TIME: 7.421628 PRECURSOR_MZ: 388.107 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 11 162.0554 983545.0 @@ -1402,18 +1270,15 @@ SPECTRUMTYPE: Centroid FORMULA: C14H20N2O INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N -INCHI: SMILES: CC1CCCCC1NC(=Nc1ccccc1)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Siduron_1 RETENTION_TIME: 5.922128 PRECURSOR_MZ: 233.1652 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 92.0498 933541.0 @@ -1430,18 +1295,15 @@ SPECTRUMTYPE: Centroid FORMULA: C14H20N2O INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N -INCHI: SMILES: CC1CCCCC1NC(=Nc1ccccc1)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Siduron_2 RETENTION_TIME: 6.048454 PRECURSOR_MZ: 233.1654 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 92.04957 227079.0 @@ -1458,18 +1320,15 @@ SPECTRUMTYPE: Centroid FORMULA: C12H16NOClS INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N -INCHI: SMILES: CCN(C(=O)SCc1ccc(cc1)Cl)CC AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Thiobencarb RETENTION_TIME: 7.094566 PRECURSOR_MZ: 258.0717 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 89.03883 1114558.0 @@ -1481,18 +1340,15 @@ SPECTRUMTYPE: Centroid FORMULA: C15H10N2O3ClF3 INCHIKEY: XAIPTRIXGHTTNT-UHFFFAOYSA-N -INCHI: SMILES: O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Triflumuron RETENTION_TIME: 6.978649 PRECURSOR_MZ: 359.0412 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 113.01541 658622.0 @@ -1508,18 +1364,15 @@ SPECTRUMTYPE: Centroid FORMULA: C10H13NO2 INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N -INCHI: SMILES: CC(OC(=Nc1ccccc1)O)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Propham RETENTION_TIME: 6.134321 PRECURSOR_MZ: 180.1022 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 13 91.05442 8291.0 @@ -1541,18 +1394,15 @@ SPECTRUMTYPE: Centroid FORMULA: C11H15NO3 INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N -INCHI: SMILES: CN=C(Oc1ccccc1OC(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Propoxur RETENTION_TIME: 3.894733 PRECURSOR_MZ: 210.1129 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 6 93.03366 11976.0 @@ -1567,18 +1417,15 @@ SPECTRUMTYPE: Centroid FORMULA: C12H16N2OCl2 INCHIKEY: CCGPUGMWYLICGL-UHFFFAOYSA-N -INCHI: SMILES: CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Neburon RETENTION_TIME: 6.834164 PRECURSOR_MZ: 275.0721 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 12 88.11217 614563.0 @@ -1599,18 +1446,15 @@ SPECTRUMTYPE: Centroid FORMULA: C11H18N4O2 INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N -INCHI: SMILES: CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Pirimicarb RETENTION_TIME: 2.886323 PRECURSOR_MZ: 239.1508 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 16 85.07622 1062158.0 @@ -1635,18 +1479,15 @@ SPECTRUMTYPE: Centroid FORMULA: C12H17NO2 INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N -INCHI: SMILES: CN=C(Oc1cc(C)cc(c1)C(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Promecarb RETENTION_TIME: 5.65392 PRECURSOR_MZ: 208.1339 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 109.0651 1911986.0 @@ -1658,18 +1499,15 @@ SPECTRUMTYPE: Centroid FORMULA: C9H17N5S INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N -INCHI: SMILES: CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Ametryn RETENTION_TIME: 4.38309 PRECURSOR_MZ: 228.1282 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 85.05116 494786.0 @@ -1693,18 +1531,15 @@ SPECTRUMTYPE: Centroid FORMULA: C22H17N3O5 INCHIKEY: WFDXOXNFNRHQEC-UHFFFAOYSA-N -INCHI: SMILES: COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Azoxystrobin RETENTION_TIME: 6.9269 PRECURSOR_MZ: 404.1249 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 46 120.04499 298934.0 @@ -1759,18 +1594,15 @@ SPECTRUMTYPE: Centroid FORMULA: C20H23NO3 INCHIKEY: CJPQIRJHIZUAQP-INIZCTEOSA-N -INCHI: SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Benalaxyl RETENTION_TIME: 7.079875 PRECURSOR_MZ: 326.1756 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 91.05441 11560916.0 @@ -1787,18 +1619,15 @@ SPECTRUMTYPE: Centroid FORMULA: C18H12N2OCl2 INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N -INCHI: SMILES: Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Boscalid RETENTION_TIME: 6.811709 PRECURSOR_MZ: 343.0408 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 27 96.04461 588528.0 @@ -1834,18 +1663,15 @@ SPECTRUMTYPE: Centroid FORMULA: C12H16N2O3 INCHIKEY: AMRQXHFXNZFDCH-VIFPVBQESA-N -INCHI: SMILES: CCN=C(C(OC(=Nc1ccccc1)O)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Carbetamide RETENTION_TIME: 3.923062 PRECURSOR_MZ: 237.1238 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 12 85.07622 86855.0 @@ -1866,18 +1692,15 @@ SPECTRUMTYPE: Centroid FORMULA: C15H14N3O3Cl2F3 INCHIKEY: MLKCGVHIFJBRCD-JTQLQIEISA-N -INCHI: SMILES: CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Carfentrazone ethyl RETENTION_TIME: 6.898515 PRECURSOR_MZ: 412.045 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 75 87.03558 102938.0 @@ -1961,18 +1784,15 @@ SPECTRUMTYPE: Centroid FORMULA: C18H14N5O2BrCl2 INCHIKEY: PSOVNZZNOMJUBI-UHFFFAOYSA-N -INCHI: SMILES: CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Chlorantraniliprole RETENTION_TIME: 6.589343 PRECURSOR_MZ: 481.9785 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 283.92297 5735542.0 @@ -1985,18 +1805,15 @@ SPECTRUMTYPE: Centroid FORMULA: C14H8N4Cl2 INCHIKEY: UXADOQPNKNTIHB-UHFFFAOYSA-N -INCHI: SMILES: Clc1ccccc1c1nnc(nn1)c1ccccc1Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Clofentezine RETENTION_TIME: 7.397017 PRECURSOR_MZ: 303.0207 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 92.0498 44376.0 @@ -2010,18 +1827,15 @@ SPECTRUMTYPE: Centroid FORMULA: C14H15N3 INCHIKEY: HAORKNGNJCEJBX-UHFFFAOYSA-N -INCHI: SMILES: Cc1nc(Nc2ccccc2)nc(c1)C1CC1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Cyprodinil RETENTION_TIME: 6.669806 PRECURSOR_MZ: 226.1346 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 68 89.03882 250501.0 @@ -2098,18 +1912,15 @@ SPECTRUMTYPE: Centroid FORMULA: C6H10N6 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N -INCHI: SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Cyromazine_1 RETENTION_TIME: 0.7250975 PRECURSOR_MZ: 167.1043 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 9 85.05116 569181.0 @@ -2127,18 +1938,15 @@ SPECTRUMTYPE: Centroid FORMULA: C6H10N6 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N -INCHI: SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Cyromazine_2 RETENTION_TIME: 1.057777 PRECURSOR_MZ: 167.1043 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 12 85.05095 323769.0 @@ -2159,18 +1967,15 @@ SPECTRUMTYPE: Centroid FORMULA: C19H22N2O3 INCHIKEY: WXUZAHCNPWONDH-UHFFFAOYSA-N -INCHI: SMILES: CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Dimoxystrobin RETENTION_TIME: 7.042906 PRECURSOR_MZ: 327.1716 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 25 89.03882 267042.0 @@ -2204,18 +2009,15 @@ SPECTRUMTYPE: Centroid FORMULA: C20H22N2O INCHIKEY: DMYHGDXADUDKCQ-UHFFFAOYSA-N -INCHI: SMILES: CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Fenazaquin RETENTION_TIME: 7.977267 PRECURSOR_MZ: 307.1813 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 14 91.05441 199112.0 @@ -2238,18 +2040,15 @@ SPECTRUMTYPE: Centroid FORMULA: C14H17NO2Cl2 INCHIKEY: VDLGAVXLJYLFDH-UHFFFAOYSA-N -INCHI: SMILES: OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Fenhexamid RETENTION_TIME: 6.679342 PRECURSOR_MZ: 302.0717 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 6 95.01299 111399.0 @@ -2264,18 +2063,15 @@ SPECTRUMTYPE: Centroid FORMULA: C24H27N3O4 INCHIKEY: YYJNOYZRYGDPNH-UHFFFAOYSA-N -INCHI: SMILES: Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Fenpyroximate RETENTION_TIME: 7.825895 PRECURSOR_MZ: 422.2081 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 90 91.04206 117996.0 @@ -2374,18 +2170,15 @@ SPECTRUMTYPE: Centroid FORMULA: C9H6N3OF3 INCHIKEY: RLQJEEJISHYWON-UHFFFAOYSA-N -INCHI: SMILES: N#CCN=C(c1cnccc1C(F)(F)F)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Flonicamid RETENTION_TIME: 1.603478 PRECURSOR_MZ: 230.054 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 98.04052 1513015.0 @@ -2416,18 +2209,15 @@ SPECTRUMTYPE: Centroid FORMULA: C21H16N4O5ClF INCHIKEY: UFEODZBUAFNAEU-UHFFFAOYSA-N -INCHI: SMILES: CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Fluoxastrobin RETENTION_TIME: 7.061409 PRECURSOR_MZ: 459.0882 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 85 90.03426 262008.0 @@ -2521,18 +2311,15 @@ SPECTRUMTYPE: Centroid FORMULA: C17H16NO2F3 INCHIKEY: PTCGDEVVHUXTMP-UHFFFAOYSA-N -INCHI: SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Flutolanil RETENTION_TIME: 6.193638 PRECURSOR_MZ: 324.1214 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 12 111.04436 4020810.0 @@ -2553,18 +2340,15 @@ SPECTRUMTYPE: Centroid FORMULA: C17H19NO4 INCHIKEY: CIEXPHRYOLIQQD-ZDUSSCGKSA-N -INCHI: SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Furalaxyl RETENTION_TIME: 6.193638 PRECURSOR_MZ: 302.1392 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 1 95.01299 22120298.0 @@ -2574,18 +2358,15 @@ SPECTRUMTYPE: Centroid FORMULA: C14H14N2OCl2 INCHIKEY: PZBPKYOVPCNPJY-AWEZNQCLSA-N -INCHI: SMILES: C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Imazalil RETENTION_TIME: 3.913752 PRECURSOR_MZ: 297.0566 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 17 102.04659 83349.0 @@ -2611,18 +2392,15 @@ SPECTRUMTYPE: Centroid FORMULA: C9H10N5O2Cl INCHIKEY: YWTYJOPNNQFBPC-UHFFFAOYSA-N -INCHI: SMILES: O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Imidacloprid RETENTION_TIME: 3.079668 PRECURSOR_MZ: 256.0602 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 36 99.05553 45726.0 @@ -2667,18 +2445,15 @@ SPECTRUMTYPE: Centroid FORMULA: C23H22NO4Cl INCHIKEY: KWLVWJPJKJMCSH-JOCHJYFZSA-N -INCHI: SMILES: C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Mandipropamid RETENTION_TIME: 6.964275 PRECURSOR_MZ: 412.1314 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 204.10207 530532.0 @@ -2692,18 +2467,15 @@ SPECTRUMTYPE: Centroid FORMULA: C14H13N3 INCHIKEY: CIFWZNRJIBNXRE-UHFFFAOYSA-N -INCHI: SMILES: CC#Cc1nc(Nc2ccccc2)nc(c1)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Mepanipyrim RETENTION_TIME: 6.936112 PRECURSOR_MZ: 224.1185 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 102 89.03882 517274.0 @@ -2814,18 +2586,15 @@ SPECTRUMTYPE: Centroid FORMULA: C7H14N4O3 INCHIKEY: YKBZOVFACRVRJN-ZCFIWIBFSA-N -INCHI: SMILES: CN=C(NN(=O)=O)NCC1COCC1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Dinotefuran RETENTION_TIME: 1.502809 PRECURSOR_MZ: 203.1141 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 13 87.07939 212770.0 @@ -2847,18 +2616,15 @@ SPECTRUMTYPE: Centroid FORMULA: C24H16N4O2F6 INCHIKEY: MIFOMMKAVSCNKQ-UHFFFAOYSA-N -INCHI: SMILES: N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Metaflumizone RETENTION_TIME: 7.19479 PRECURSOR_MZ: 507.1251 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 33 89.03882 112603.0 @@ -2900,18 +2666,15 @@ SPECTRUMTYPE: Centroid FORMULA: C15H21NO4 INCHIKEY: ZQEIXNIJLIKNTD-LBPRGKRZSA-N -INCHI: SMILES: COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Metalaxyl RETENTION_TIME: 5.550616 PRECURSOR_MZ: 280.1547 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 24 91.05441 81742.0 @@ -2944,18 +2707,15 @@ SPECTRUMTYPE: Centroid FORMULA: C15H17N4Cl INCHIKEY: HZJKXKUJVSEEFU-HNNXBMFYSA-N -INCHI: SMILES: CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Myclobutanil RETENTION_TIME: 6.259462 PRECURSOR_MZ: 289.1221 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 18 89.03882 46919.0 @@ -2982,18 +2742,15 @@ SPECTRUMTYPE: Centroid FORMULA: C14H18N2O4 INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N -INCHI: SMILES: COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Oxadixyl RETENTION_TIME: 4.402048 PRECURSOR_MZ: 279.1344 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 102.05517 448694.0 @@ -3009,18 +2766,15 @@ SPECTRUMTYPE: Centroid FORMULA: C15H16N3O2Cl3 INCHIKEY: TVLSRXXIMLFWEO-UHFFFAOYSA-N -INCHI: SMILES: CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Prochloraz RETENTION_TIME: 7.089308 PRECURSOR_MZ: 376.0388 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 265.95453 2776909.0 @@ -3032,18 +2786,15 @@ SPECTRUMTYPE: Centroid FORMULA: C10H19N5O INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N -INCHI: SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Prometon_1 RETENTION_TIME: 3.185351 PRECURSOR_MZ: 226.1667 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 16 85.05116 254026.0 @@ -3068,18 +2819,15 @@ SPECTRUMTYPE: Centroid FORMULA: C10H19N5O INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N -INCHI: SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Prometon_2 RETENTION_TIME: 3.288845 PRECURSOR_MZ: 226.1663 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 85.05116 203704.0 @@ -3110,18 +2858,15 @@ SPECTRUMTYPE: Centroid FORMULA: C10H11N5O INCHIKEY: QHMTXANCGGJZRX-UHFFFAOYSA-N -INCHI: SMILES: CC1=NN=C(N(C1)N=Cc1cccnc1)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Pymetrozine RETENTION_TIME: 1.373368 PRECURSOR_MZ: 218.1044 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 2 96.04461 383408.0 @@ -3132,18 +2877,15 @@ SPECTRUMTYPE: Centroid FORMULA: C13H15NO2 INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N -INCHI: SMILES: OC(=Nc1ccccc1)C1=C(C)OCCC1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Pyracarbolid RETENTION_TIME: 4.72542 PRECURSOR_MZ: 218.1182 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 92.04956 222486.0 @@ -3160,18 +2902,15 @@ SPECTRUMTYPE: Centroid FORMULA: C12H13N3 INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N -INCHI: SMILES: Cc1cc(C)nc(n1)Nc1ccccc1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Pyrimethanil RETENTION_TIME: 5.598423 PRECURSOR_MZ: 200.1186 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 43 91.05441 269141.0 @@ -3223,18 +2962,15 @@ SPECTRUMTYPE: Centroid FORMULA: C20H19NO3 INCHIKEY: NHDHVHZZCFYRSB-INIZCTEOSA-N -INCHI: SMILES: CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Pyriproxyfen RETENTION_TIME: 7.483148 PRECURSOR_MZ: 322.1441 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 21 91.05465 1995486.0 @@ -3264,18 +3000,15 @@ SPECTRUMTYPE: Centroid FORMULA: C17H19NO2 INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N -INCHI: SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Mepronil RETENTION_TIME: 6.63015 PRECURSOR_MZ: 270.1492 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 91.05465 4818532.0 @@ -3292,18 +3025,15 @@ SPECTRUMTYPE: Centroid FORMULA: C18H35NO2 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N -INCHI: SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Spiroxamine_2 RETENTION_TIME: 4.628222 PRECURSOR_MZ: 298.2747 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 100.11219 10585697.0 @@ -3316,18 +3046,15 @@ SPECTRUMTYPE: Centroid FORMULA: C18H24N3OCl INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N -INCHI: SMILES: CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Tebufenpyrad RETENTION_TIME: 7.223254 PRECURSOR_MZ: 334.1692 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 17 90.01088 682936.0 @@ -3353,18 +3080,15 @@ SPECTRUMTYPE: Centroid FORMULA: C10H19N5O INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N -INCHI: SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Terbumeton_1 RETENTION_TIME: 3.185351 PRECURSOR_MZ: 226.1667 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 16 85.05116 254026.0 @@ -3389,18 +3113,15 @@ SPECTRUMTYPE: Centroid FORMULA: C10H19N5O INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N -INCHI: SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Terbumeton_2 RETENTION_TIME: 3.288845 PRECURSOR_MZ: 226.1663 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 85.05116 203704.0 @@ -3431,18 +3152,15 @@ SPECTRUMTYPE: Centroid FORMULA: C14H16N3O2Cl INCHIKEY: WURBVZBTWMNKQT-ZDUSSCGKSA-N -INCHI: SMILES: O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Triadimefon RETENTION_TIME: 6.495691 PRECURSOR_MZ: 294.101 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 34 91.05441 220380.0 @@ -3485,18 +3203,15 @@ SPECTRUMTYPE: Centroid FORMULA: C20H19N2O4F3 INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N -INCHI: SMILES: CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Trifloxystrobin RETENTION_TIME: 7.117416 PRECURSOR_MZ: 409.1378 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 20 89.03905 311273.0 @@ -3525,18 +3240,15 @@ SPECTRUMTYPE: Centroid FORMULA: C14H16Cl3NO2 INCHIKEY: SOUGWDPPRBKJEX-AWEZNQCLSA-N -INCHI: SMILES: CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Zoxamide RETENTION_TIME: 7.042906 PRECURSOR_MZ: 336.0327 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 122.99966 189624.0 @@ -3552,18 +3264,15 @@ SPECTRUMTYPE: Centroid FORMULA: C15H8NOCl2F INCHIKEY: WRPIRSINYZBGPK-UHFFFAOYSA-N -INCHI: SMILES: Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Quinoxyfen RETENTION_TIME: 7.693292 PRECURSOR_MZ: 308.0046 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 28 113.04024 951160.0 @@ -3600,18 +3309,15 @@ SPECTRUMTYPE: Centroid FORMULA: C23H22O6 INCHIKEY: JUVIOZPCNVVQFO-NDXORKPFSA-N -INCHI: SMILES: COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Rotenone RETENTION_TIME: 7.674882 PRECURSOR_MZ: 395.1498 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 118 91.05441 20240.0 @@ -3738,18 +3444,15 @@ SPECTRUMTYPE: Centroid FORMULA: C10H19N5O INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N -INCHI: SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Secbumeton_1 RETENTION_TIME: 3.185351 PRECURSOR_MZ: 226.1667 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 16 85.05116 254026.0 @@ -3774,18 +3477,15 @@ SPECTRUMTYPE: Centroid FORMULA: C10H19N5O INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N -INCHI: SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Secbumeton_2 RETENTION_TIME: 3.288845 PRECURSOR_MZ: 226.1663 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 85.05116 203704.0 @@ -3816,18 +3516,15 @@ SPECTRUMTYPE: Centroid FORMULA: C18H35NO2 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N -INCHI: SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Spiroxamine_1 RETENTION_TIME: 4.508498 PRECURSOR_MZ: 298.2746 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 100.11219 3396827.0 @@ -3840,18 +3537,15 @@ SPECTRUMTYPE: Centroid FORMULA: C8H6N2OS2 INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N -INCHI: SMILES: CSC(=O)c1cccc2c1snn2 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Acibenzolar-S-methyl RETENTION_TIME: 7.209623 PRECURSOR_MZ: 210.9997 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 19 90.96726 85952.0 @@ -3879,18 +3573,15 @@ SPECTRUMTYPE: Centroid FORMULA: C13H24N4O3S INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N -INCHI: SMILES: CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Bupirimate RETENTION_TIME: 6.076324 PRECURSOR_MZ: 317.1649 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 55 86.07153 235598.0 @@ -3954,18 +3645,15 @@ SPECTRUMTYPE: Centroid FORMULA: C16H23N3OS INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N -INCHI: SMILES: CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Buprofezin RETENTION_TIME: 7.028851 PRECURSOR_MZ: 306.1638 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 86.06017 3955916.0 @@ -3981,18 +3669,15 @@ SPECTRUMTYPE: Centroid FORMULA: C12H13NO2S INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N -INCHI: SMILES: OC(=Nc1ccccc1)C1=C(C)OCCS1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Carboxin RETENTION_TIME: 5.514598 PRECURSOR_MZ: 236.0745 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 21 86.99005 83162.0 @@ -4022,18 +3707,15 @@ SPECTRUMTYPE: Centroid FORMULA: C17H26NO3ClS INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N -INCHI: SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Clethodim_1 RETENTION_TIME: 6.687163 PRECURSOR_MZ: 360.1401 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 93 89.0422 26517.0 @@ -4135,18 +3817,15 @@ SPECTRUMTYPE: Centroid FORMULA: C17H26NO3ClS INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N -INCHI: SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Clethodim_2 RETENTION_TIME: 7.277172 PRECURSOR_MZ: 360.1401 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 68 89.0422 98238.0 @@ -4223,18 +3902,15 @@ SPECTRUMTYPE: Centroid FORMULA: C6H8N5O2ClS INCHIKEY: PGOOBECODWQEAB-UHFFFAOYSA-N -INCHI: SMILES: CN=C(NN(=O)=O)NCc1cnc(s1)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Clothianidin RETENTION_TIME: 2.767634 PRECURSOR_MZ: 250.0162 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 12 113.01702 68898.0 @@ -4255,18 +3931,15 @@ SPECTRUMTYPE: Centroid FORMULA: C13H13N4O2ClS INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N -INCHI: SMILES: N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Cyazofamid RETENTION_TIME: 6.824718 PRECURSOR_MZ: 325.0526 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 14 108.01175 7160721.0 @@ -4289,18 +3962,15 @@ SPECTRUMTYPE: Centroid FORMULA: C13H9N4OCl2F3S INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N -INCHI: SMILES: N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Ethiprole RETENTION_TIME: 5.828761 PRECURSOR_MZ: 396.991 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 11 212.94865 522963.0 @@ -4320,18 +3990,15 @@ SPECTRUMTYPE: Centroid FORMULA: C13H18O5S INCHIKEY: IRCMYGHHKLLGHV-GFCCVEGCSA-N -INCHI: SMILES: CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Ethofumesate RETENTION_TIME: 6.01901 PRECURSOR_MZ: 287.0957 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 10 121.06523 2086509.0 @@ -4350,18 +4017,15 @@ SPECTRUMTYPE: Centroid FORMULA: C17H17N3OS INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N -INCHI: SMILES: CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Fenamidone RETENTION_TIME: 6.626915 PRECURSOR_MZ: 312.1172 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 23 92.0498 32114948.0 @@ -4393,18 +4057,15 @@ SPECTRUMTYPE: Centroid FORMULA: C12H4N4OCl2F6S INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N -INCHI: SMILES: N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Fipronil RETENTION_TIME: 6.367518 PRECURSOR_MZ: 436.9474 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 44 85.96982 4313.0 @@ -4457,18 +4118,15 @@ SPECTRUMTYPE: Centroid FORMULA: C14H13N3O2F4S INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N -INCHI: SMILES: Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Flufenacet RETENTION_TIME: 6.476889 PRECURSOR_MZ: 364.0744 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 124.05603 201655.0 @@ -4482,18 +4140,15 @@ SPECTRUMTYPE: Centroid FORMULA: C17H21N2O2ClS INCHIKEY: XGWIJUOSCAQSSV-XHDPSFHLSA-N -INCHI: SMILES: CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Hexythiazox RETENTION_TIME: 7.46046 PRECURSOR_MZ: 353.1096 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 18 115.0543 1419536.0 @@ -4520,18 +4175,15 @@ SPECTRUMTYPE: Centroid FORMULA: C16H14N2O2S INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N -INCHI: SMILES: O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Mefenacet RETENTION_TIME: 7.143147 PRECURSOR_MZ: 299.0857 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 10 91.05441 4904942.0 @@ -4550,18 +4202,15 @@ SPECTRUMTYPE: Centroid FORMULA: C14H13NO7S INCHIKEY: KPUREKXXPHOJQT-UHFFFAOYSA-N -INCHI: SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Mesotrione RETENTION_TIME: 4.438974 PRECURSOR_MZ: 340.0492 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 21 92.0498 20384.0 @@ -4591,18 +4240,15 @@ SPECTRUMTYPE: Centroid FORMULA: C11H21N5OS INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N -INCHI: SMILES: COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Methoprotryne RETENTION_TIME: 4.953537 PRECURSOR_MZ: 272.1545 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 91.03273 1224280.0 @@ -4626,18 +4272,15 @@ SPECTRUMTYPE: Centroid FORMULA: C8H14N4OS INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N -INCHI: SMILES: CSc1nnc(c(=O)n1N)C(C)(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Metribuzin RETENTION_TIME: 4.458099 PRECURSOR_MZ: 215.0965 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 62 85.08886 22454.0 @@ -4708,18 +4351,15 @@ SPECTRUMTYPE: Centroid FORMULA: C10H19N5S INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N -INCHI: SMILES: CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Prometryne RETENTION_TIME: 4.990861 PRECURSOR_MZ: 242.1439 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 85.05116 4457818.0 @@ -4743,18 +4383,15 @@ SPECTRUMTYPE: Centroid FORMULA: C19H25N2OClS INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N -INCHI: SMILES: O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Pyridaben RETENTION_TIME: 7.556859 PRECURSOR_MZ: 365.1459 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 147.11726 1746679.0 @@ -4766,18 +4403,15 @@ SPECTRUMTYPE: Centroid FORMULA: C8H15N5S INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N -INCHI: SMILES: CCN=c1nc(SC)[nH]c(=NCC)[nH]1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Simetryn RETENTION_TIME: 3.75983 PRECURSOR_MZ: 214.1124 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 12 91.03273 299056.0 @@ -4798,18 +4432,15 @@ SPECTRUMTYPE: Centroid FORMULA: C11H10N4O3Cl2F2S INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N -INCHI: SMILES: Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Sulfentrazone RETENTION_TIME: 4.825635 PRECURSOR_MZ: 386.99 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 48 92.03084 36986.0 @@ -4866,18 +4497,15 @@ SPECTRUMTYPE: Centroid FORMULA: C10H19N5S INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N -INCHI: SMILES: CCN=c1nc([nH]c(n1)SC)NC(C)(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Terbutryn RETENTION_TIME: 4.990861 PRECURSOR_MZ: 242.1439 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 85.05116 4457818.0 @@ -4901,18 +4529,15 @@ SPECTRUMTYPE: Centroid FORMULA: C10H7N3S INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N -INCHI: SMILES: c1scc(n1)c1nc2c([nH]1)cccc2 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Thiabendazole RETENTION_TIME: 2.44406 PRECURSOR_MZ: 202.0437 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 92.0498 482307.0 @@ -4928,18 +4553,15 @@ SPECTRUMTYPE: Centroid FORMULA: C10H9N4ClS INCHIKEY: HOKKPVIRMVDYPB-UHFFFAOYSA-N -INCHI: SMILES: N#CN=C1SCCN1Cc1ccc(nc1)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Thiacloprid RETENTION_TIME: 4.159843 PRECURSOR_MZ: 253.0315 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 6 90.03403 1177314.0 @@ -4954,18 +4576,15 @@ SPECTRUMTYPE: Centroid FORMULA: C8H10N5O3ClS INCHIKEY: NWWZPOKUUAIXIW-UHFFFAOYSA-N -INCHI: SMILES: CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Thiamethoxam RETENTION_TIME: 2.35524 PRECURSOR_MZ: 292.0273 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 10 131.96729 856494.0 @@ -4984,18 +4603,15 @@ SPECTRUMTYPE: Centroid FORMULA: C9H7N3S INCHIKEY: DQJCHOQLCLEDLL-UHFFFAOYSA-N -INCHI: SMILES: Cc1cccc2c1n1cnnc1s2 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Tricyclazole RETENTION_TIME: 5.514598 PRECURSOR_MZ: 190.0439 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 10 92.0498 1103195.0 @@ -5014,18 +4630,15 @@ SPECTRUMTYPE: Centroid FORMULA: C17H12N2OCl2 INCHIKEY: NHOWDZOIZKMVAI-KRWDZBQOSA-N -INCHI: SMILES: Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Fenarimol RETENTION_TIME: 6.876775 PRECURSOR_MZ: 331.0412 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 60 129.01041 62692.0 @@ -5094,18 +4707,15 @@ SPECTRUMTYPE: Centroid FORMULA: C19H17N4Cl INCHIKEY: RQDJADAKIFFEKQ-IBGZPJMESA-N -INCHI: SMILES: N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Fenbuconazole RETENTION_TIME: 7.045859 PRECURSOR_MZ: 337.1223 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 9 89.03882 491858.0 @@ -5123,18 +4733,15 @@ SPECTRUMTYPE: Centroid FORMULA: C16H8N5OCl2F INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N -INCHI: SMILES: Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Fluquinconazole RETENTION_TIME: 7.093534 PRECURSOR_MZ: 376.0173 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 108.02471 848273.0 @@ -5165,18 +4772,15 @@ SPECTRUMTYPE: Centroid FORMULA: C16H13N3OF2 INCHIKEY: JWUCHKBSVLQQCO-INIZCTEOSA-N -INCHI: SMILES: Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Flutriafol RETENTION_TIME: 5.240544 PRECURSOR_MZ: 302.1111 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 11 109.04492 5549990.0 @@ -5196,18 +4800,15 @@ SPECTRUMTYPE: Centroid FORMULA: C11H8N2O INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N -INCHI: SMILES: c1coc(c1)c1nc2c([nH]1)cccc2 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Fuberidazole RETENTION_TIME: 2.456748 PRECURSOR_MZ: 185.0715 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 92.0498 2714348.0 @@ -5231,18 +4832,15 @@ SPECTRUMTYPE: Centroid FORMULA: C15H18N3OCl INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N -INCHI: SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Cyproconazole_1 RETENTION_TIME: 6.138374 PRECURSOR_MZ: 292.122 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 89.03882 111896.0 @@ -5255,18 +4853,15 @@ SPECTRUMTYPE: Centroid FORMULA: C15H18N3OCl INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N -INCHI: SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Cyproconazole_2 RETENTION_TIME: 6.36811 PRECURSOR_MZ: 292.1225 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 89.03882 144933.0 @@ -5279,18 +4874,15 @@ SPECTRUMTYPE: Centroid FORMULA: C15H19N3OCl2 INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N -INCHI: SMILES: Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Diclobutrazol RETENTION_TIME: 6.830443 PRECURSOR_MZ: 328.0983 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 11 122.99965 485826.0 @@ -5310,18 +4902,15 @@ SPECTRUMTYPE: Centroid FORMULA: C19H17N3O3Cl2 INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N -INCHI: SMILES: CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Difenoconazole RETENTION_TIME: 7.351549 PRECURSOR_MZ: 406.0727 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 13 129.07021 341601.0 @@ -5343,18 +4932,15 @@ SPECTRUMTYPE: Centroid FORMULA: C15H17N3OCl2 INCHIKEY: FBOUIAKEJMZPQG-CQSZACIVSA-N -INCHI: SMILES: Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Diniconazole RETENTION_TIME: 6.999194 PRECURSOR_MZ: 326.0832 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 52 87.0807 115189.0 @@ -5415,18 +5001,15 @@ SPECTRUMTYPE: Centroid FORMULA: C17H13N3OClF INCHIKEY: ZMYFCFLJBGAQRS-IAGOWNOFSA-N -INCHI: SMILES: Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Epoxiconazole RETENTION_TIME: 6.999194 PRECURSOR_MZ: 330.0806 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 12 91.05464 783917.0 @@ -5447,18 +5030,15 @@ SPECTRUMTYPE: Centroid FORMULA: C14H15N3O2Cl2 INCHIKEY: DWRKFAJEBUWTQM-UHFFFAOYSA-N -INCHI: SMILES: CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Etaconazole RETENTION_TIME: 6.802904 PRECURSOR_MZ: 328.0626 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 10 122.99965 480348.0 @@ -5477,18 +5057,15 @@ SPECTRUMTYPE: Centroid FORMULA: C11H19N3O INCHIKEY: BBXXLROWFHWFQY-UHFFFAOYSA-N -INCHI: SMILES: CCCCc1c(O)nc(=NCC)[nH]c1C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Ethirimol RETENTION_TIME: 2.246086 PRECURSOR_MZ: 210.1608 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 32 93.07027 325229.0 @@ -5529,18 +5106,15 @@ SPECTRUMTYPE: Centroid FORMULA: C14H17N3OCl2 INCHIKEY: STMIIPIFODONDC-AWEZNQCLSA-N -INCHI: SMILES: CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Hexaconazole RETENTION_TIME: 6.793731 PRECURSOR_MZ: 314.0833 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 16 115.05463 149487.0 @@ -5565,18 +5139,15 @@ SPECTRUMTYPE: Centroid FORMULA: C18H24N3OCl INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N -INCHI: SMILES: CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Ipconazole RETENTION_TIME: 7.112235 PRECURSOR_MZ: 334.1694 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 18 89.03882 79221.0 @@ -5603,18 +5174,15 @@ SPECTRUMTYPE: Centroid FORMULA: C17H22N3OCl INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N -INCHI: SMILES: OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Metconazole RETENTION_TIME: 7.017605 PRECURSOR_MZ: 320.1538 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 13 95.08585 468079.0 @@ -5636,18 +5204,15 @@ SPECTRUMTYPE: Centroid FORMULA: C17H12N2OClF INCHIKEY: SAPGTCDSBGMXCD-KRWDZBQOSA-N -INCHI: SMILES: Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Nuarimol RETENTION_TIME: 6.452959 PRECURSOR_MZ: 315.0705 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 59 113.03991 15277.0 @@ -5715,18 +5280,15 @@ SPECTRUMTYPE: Centroid FORMULA: C15H20N3OCl INCHIKEY: RMOGWMIKYWRTKW-UONOGXRCSA-N -INCHI: SMILES: OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Paclobutrazol RETENTION_TIME: 6.358851 PRECURSOR_MZ: 294.1362 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 87.0807 394679.0 @@ -5757,18 +5319,15 @@ SPECTRUMTYPE: Centroid FORMULA: C13H15N3Cl2 INCHIKEY: WKBPZYKAUNRMKP-JTQLQIEISA-N -INCHI: SMILES: CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Penconazole RETENTION_TIME: 6.747501 PRECURSOR_MZ: 284.0724 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 102.04659 746383.0 @@ -5782,18 +5341,15 @@ SPECTRUMTYPE: Centroid FORMULA: C15H17N3O2Cl2 INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N -INCHI: SMILES: CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Propiconazole RETENTION_TIME: 6.999194 PRECURSOR_MZ: 342.0777 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 122.99965 303053.0 @@ -5807,18 +5363,15 @@ SPECTRUMTYPE: Centroid FORMULA: C16H22N3OCl INCHIKEY: PXMNMQRDXWABCY-INIZCTEOSA-N -INCHI: SMILES: Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Tebuconazole RETENTION_TIME: 6.933391 PRECURSOR_MZ: 308.1532 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 89.03882 78455.0 @@ -5842,18 +5395,15 @@ SPECTRUMTYPE: Centroid FORMULA: C13H11N3OCl2F4 INCHIKEY: LQDARGUHUSPFNL-QMMMGPOBSA-N -INCHI: SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Tetraconazole RETENTION_TIME: 6.434036 PRECURSOR_MZ: 372.0302 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 6 115.05463 210733.0 @@ -5868,18 +5418,15 @@ SPECTRUMTYPE: Centroid FORMULA: C15H15N3OClF3 INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N -INCHI: SMILES: CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Triflumizole RETENTION_TIME: 6.821252 PRECURSOR_MZ: 346.094 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 2 278.05542 29552484.0 @@ -5890,18 +5437,15 @@ SPECTRUMTYPE: Centroid FORMULA: C17H20N3OCl INCHIKEY: PPDBOQMNKNNODG-QGZVFWFLSA-N -INCHI: SMILES: OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Triticonazole RETENTION_TIME: 6.793731 PRECURSOR_MZ: 318.1369 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 59 89.03882 57349.0 @@ -5969,18 +5513,15 @@ SPECTRUMTYPE: Centroid FORMULA: C43H69NO10 INCHIKEY: KWVYSEWJJXXTEZ-GDMNSMANSA-N -INCHI: SMILES: CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Spinetoram L RETENTION_TIME: 6.970665 PRECURSOR_MZ: 760.5021 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 21 85.06505 76410.0 @@ -6010,18 +5551,15 @@ SPECTRUMTYPE: Centroid FORMULA: C49H75NO13 INCHIKEY: GCKZANITAMOIAR-XWVCPFKXSA-N -INCHI: SMILES: CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Emamectin benzoate RETENTION_TIME: 6.999389 PRECURSOR_MZ: 886.5328 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 11 95.04928 292923.0 @@ -6041,18 +5579,15 @@ SPECTRUMTYPE: Centroid FORMULA: C20H33NO INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N -INCHI: SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Fenpropimorph RETENTION_TIME: 4.613603 PRECURSOR_MZ: 304.2642 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 14 91.05441 1025363.0 @@ -6075,18 +5610,15 @@ SPECTRUMTYPE: Centroid FORMULA: C21H24O4Cl2 INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N -INCHI: SMILES: CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Spirodiclofen RETENTION_TIME: 7.279784 PRECURSOR_MZ: 411.1127 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 313.03357 548684.0 @@ -6098,18 +5630,15 @@ SPECTRUMTYPE: Centroid FORMULA: C41H65NO10 INCHIKEY: SRJQTHAZUNRMPR-SFGMUSMWSA-N -INCHI: SMILES: CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Spinosad RETENTION_TIME: 6.884336 PRECURSOR_MZ: 732.4695 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 24 85.06505 290872.0 @@ -6142,18 +5671,15 @@ SPECTRUMTYPE: Centroid FORMULA: C21H27NO5 INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N -INCHI: SMILES: CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Spirotetramat RETENTION_TIME: 6.637813 PRECURSOR_MZ: 374.1972 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 25 117.07031 3145654.0 @@ -6187,18 +5713,15 @@ SPECTRUMTYPE: Centroid FORMULA: C42H69NO10 INCHIKEY: GOENIMGKWNZVDA-RWGFPKGXSA-N -INCHI: SMILES: CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Spinetoram J RETENTION_TIME: 6.875065 PRECURSOR_MZ: 748.4996 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 19 87.04429 367892.0 @@ -6226,18 +5749,15 @@ SPECTRUMTYPE: Centroid FORMULA: C25H24N4F6 INCHIKEY: IQVNEKKDSLOHHK-UHFFFAOYSA-N -INCHI: SMILES: CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Hydramethylnon RETENTION_TIME: 6.67979 PRECURSOR_MZ: 495.1986 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 48 86.09703 592073.0 @@ -6294,18 +5814,15 @@ SPECTRUMTYPE: Centroid FORMULA: C11H16N2O2 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N -INCHI: SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Aminocarb_1 RETENTION_TIME: 0.8035756 PRECURSOR_MZ: 209.129 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 120.05733 176701.0 @@ -6319,18 +5836,15 @@ SPECTRUMTYPE: Centroid FORMULA: C11H16N2O2 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N -INCHI: SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Aminocarb_2 RETENTION_TIME: 1.13997 PRECURSOR_MZ: 209.129 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 120.05733 247123.0 @@ -6344,18 +5858,15 @@ SPECTRUMTYPE: Centroid FORMULA: C9H20N2O2 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N -INCHI: SMILES: CCCOC(=NCCCN(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Propamocarb_1 RETENTION_TIME: 0.7535679 PRECURSOR_MZ: 189.1603 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 2 86.0966 201548.0 @@ -6366,18 +5877,15 @@ SPECTRUMTYPE: Centroid FORMULA: C9H20N2O2 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N -INCHI: SMILES: CCCOC(=NCCCN(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Propamocarb_2 RETENTION_TIME: 1.081971 PRECURSOR_MZ: 189.1603 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 2 86.0966 107829.0 @@ -6388,18 +5896,15 @@ SPECTRUMTYPE: Centroid FORMULA: C11H15N3O2 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N -INCHI: SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Formetanate_1 RETENTION_TIME: 0.7730471 PRECURSOR_MZ: 222.1239 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 13 93.03365 1796.0 @@ -6421,18 +5926,15 @@ SPECTRUMTYPE: Centroid FORMULA: C11H15N3O2 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N -INCHI: SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Formetanate_2 RETENTION_TIME: 1.13043 PRECURSOR_MZ: 222.1239 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 91.05441 6330.0 @@ -6456,18 +5958,15 @@ SPECTRUMTYPE: Centroid FORMULA: C12H18N2O2 INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N -INCHI: SMILES: CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Mexacarbate RETENTION_TIME: 1.682191 PRECURSOR_MZ: 223.1443 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 134.07283 2632951.0 @@ -6481,18 +5980,15 @@ SPECTRUMTYPE: Centroid FORMULA: C19H21N2OCl INCHIKEY: OGYFATSSENRIKG-UHFFFAOYSA-N -INCHI: SMILES: Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Monceren RETENTION_TIME: 7.14553 PRECURSOR_MZ: 329.1426 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 89.03881 550831.0 @@ -6506,18 +6002,15 @@ SPECTRUMTYPE: Centroid FORMULA: C16H16N2O4 INCHIKEY: WZJZMXBKUWKXTQ-UHFFFAOYSA-N -INCHI: SMILES: CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Desmedipham RETENTION_TIME: 6.430396 PRECURSOR_MZ: 301.1192 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 136.03947 1773399.0 @@ -6529,18 +6022,15 @@ SPECTRUMTYPE: Centroid FORMULA: C16H16N2O4 INCHIKEY: IDOWTHOLJBTAFI-UHFFFAOYSA-N -INCHI: SMILES: COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Phenmedipham RETENTION_TIME: 6.570995 PRECURSOR_MZ: 301.1185 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 2 136.03947 2596929.0
--- a/test-data/convert/harmonized_msp_peakcomments_out.msp Thu May 25 09:06:20 2023 +0000 +++ b/test-data/convert/harmonized_msp_peakcomments_out.msp Tue Jun 27 14:29:16 2023 +0000 @@ -3,18 +3,15 @@ SPECTRUMTYPE: Centroid FORMULA: C4H10NO3PS INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N -INCHI: SMILES: COP(=O)(N=C(O)C)SC AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Acephate RETENTION_TIME: 1.232997 PRECURSOR_MZ: 184.0194 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 16 90.09368 1128.0 @@ -39,18 +36,15 @@ SPECTRUMTYPE: Centroid FORMULA: C12H11NO2 INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N -INCHI: SMILES: CN=C(Oc1cccc2c1cccc2)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Carbaryl RETENTION_TIME: 5.259445 PRECURSOR_MZ: 202.0863 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 1 145.06491 1326147.0 "Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True" @@ -60,18 +54,15 @@ SPECTRUMTYPE: Centroid FORMULA: C8H16NO5P INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N -INCHI: SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Dicrotophos RETENTION_TIME: 2.025499 PRECURSOR_MZ: 238.0844 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 112.074 102027.0 @@ -85,18 +76,15 @@ SPECTRUMTYPE: Centroid FORMULA: C5H12NO3PS2 INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N -INCHI: SMILES: CN=C(CSP(=S)(OC)OC)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Dimethoate RETENTION_TIME: 2.866696 PRECURSOR_MZ: 230.0072 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 88.0219 548446.0 "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True" @@ -113,18 +101,15 @@ SPECTRUMTYPE: Centroid FORMULA: C21H22NO4Cl INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N -INCHI: SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Dimethomorph RETENTION_TIME: 7.060486 PRECURSOR_MZ: 388.1316 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 114.05532 468862.0 "Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True" @@ -155,18 +140,15 @@ SPECTRUMTYPE: Centroid FORMULA: C2H8NO2PS INCHIKEY: NNKVPIKMPCQWCG-ZCFIWIBFSA-N -INCHI: SMILES: COP(=O)(SC)N AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Methamidophos RETENTION_TIME: 1.153307 PRECURSOR_MZ: 142.0089 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 98.00042 37721.0 @@ -179,18 +161,15 @@ SPECTRUMTYPE: Centroid FORMULA: C7H13O6P INCHIKEY: GEPDYQSQVLXLEU-UHFFFAOYSA-N -INCHI: SMILES: COC(=O)C=C(OP(=O)(OC)OC)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Mevinphos RETENTION_TIME: 2.876307 PRECURSOR_MZ: 225.0525 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 99.04416 295529.0 "Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True" @@ -203,18 +182,15 @@ SPECTRUMTYPE: Centroid FORMULA: C5H12NO4PS INCHIKEY: PZXOQEXFMJCDPG-UHFFFAOYSA-N -INCHI: SMILES: CN=C(CSP(=O)(OC)OC)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Omethoate RETENTION_TIME: 1.33423 PRECURSOR_MZ: 214.0303 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 104.01654 86844.0 "Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True" @@ -228,18 +204,15 @@ SPECTRUMTYPE: Centroid FORMULA: C16H20O6P2S3 INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N -INCHI: SMILES: COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Temephos RETENTION_TIME: 7.736881 PRECURSOR_MZ: 466.9978 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 44 124.98233 218400.0 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True" @@ -292,18 +265,15 @@ SPECTRUMTYPE: Centroid FORMULA: C4H8O4Cl3P INCHIKEY: NFACJZMKEDPNKN-VKHMYHEASA-N -INCHI: SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Trichlorfon RETENTION_TIME: 2.242985 PRECURSOR_MZ: 256.9308 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 93.01007 104589.0 @@ -316,18 +286,15 @@ SPECTRUMTYPE: Centroid FORMULA: C8H18NO4PS2 INCHIKEY: LESVOLZBIFDZGS-ZETCQYMHSA-N -INCHI: SMILES: CN=C(C(SCCSP(=O)(OC)OC)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Vamidothion RETENTION_TIME: 2.914602 PRECURSOR_MZ: 288.0491 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 118.03215 464396.0 "Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True" @@ -339,18 +306,15 @@ SPECTRUMTYPE: Centroid FORMULA: C7H14N2O4S INCHIKEY: YRRKLBAKDXSTNC-UHFFFAOYSA-N -INCHI: SMILES: CN=C(ON=CC(S(=O)(=O)C)(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Aldicarb sulfone RETENTION_TIME: 1.483623 PRECURSOR_MZ: 223.075 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 9 86.06018 763151.0 "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True" @@ -368,18 +332,15 @@ SPECTRUMTYPE: Centroid FORMULA: C20H30N2O5S INCHIKEY: FYZBOYWSHKHDMT-UHFFFAOYSA-N -INCHI: SMILES: CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Benfuracarb RETENTION_TIME: 7.163228 PRECURSOR_MZ: 411.1956 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 90.03748 30498.0 "Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True" @@ -410,18 +371,15 @@ SPECTRUMTYPE: Centroid FORMULA: C7H14N2O4S INCHIKEY: CTJBHIROCMPUKL-HOITVRGQSA-N -INCHI: SMILES: CN=C(ON=C(C(S(=O)(=O)C)C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Butoxycarboxim RETENTION_TIME: 1.483623 PRECURSOR_MZ: 223.075 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 9 86.06018 763151.0 "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True" @@ -439,18 +397,15 @@ SPECTRUMTYPE: Centroid FORMULA: C18H26N2O5S INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N -INCHI: SMILES: CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Furathiocarb RETENTION_TIME: 7.19165 PRECURSOR_MZ: 383.1642 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 49 87.02665 170322.0 "Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S" @@ -508,18 +463,15 @@ SPECTRUMTYPE: Centroid FORMULA: C10H11N3OS INCHIKEY: RRVIAQKBTUQODI-UHFFFAOYSA-N -INCHI: SMILES: CN=C(N(c1nc2c(s1)cccc2)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Methabenzthiazuron RETENTION_TIME: 6.711947 PRECURSOR_MZ: 222.0702 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 92.0498 456372.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" @@ -536,18 +488,15 @@ SPECTRUMTYPE: Centroid FORMULA: C9H16N4OS INCHIKEY: HBPDKDSFLXWOAE-UHFFFAOYSA-N -INCHI: SMILES: CN=C(N(c1nnc(s1)C(C)(C)C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Tebuthiuron RETENTION_TIME: 4.241355 PRECURSOR_MZ: 229.1121 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 9 88.0219 230604.0 "Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True" @@ -565,18 +514,15 @@ SPECTRUMTYPE: Centroid FORMULA: C9H8N4OS INCHIKEY: HFCYZXMHUIHAQI-UHFFFAOYSA-N -INCHI: SMILES: OC(=Nc1ccccc1)Nc1cnns1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Thidiazuron RETENTION_TIME: 4.909884 PRECURSOR_MZ: 221.0497 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 92.04957 154355.0 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" @@ -592,18 +538,15 @@ SPECTRUMTYPE: Centroid FORMULA: C11H15NO2S INCHIKEY: HEZNVIYQEUHLNI-UHFFFAOYSA-N -INCHI: SMILES: CCSCc1ccccc1OC(=NC)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Ethiofencarb RETENTION_TIME: 5.074083 PRECURSOR_MZ: 226.09 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 6 95.04929 42106.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" @@ -618,18 +561,15 @@ SPECTRUMTYPE: Centroid FORMULA: C11H15NO2S INCHIKEY: YFBPRJGDJKVWAH-UHFFFAOYSA-N -INCHI: SMILES: CN=C(Oc1cc(C)c(c(c1)C)SC)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Methiocarb RETENTION_TIME: 6.352629 PRECURSOR_MZ: 226.0899 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 121.06488 799606.0 "Theoretical m/z 121.064792, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O-H]+, Rule of HR True" @@ -642,18 +582,15 @@ SPECTRUMTYPE: Centroid FORMULA: C12H15NO3 INCHIKEY: DUEPRVBVGDRKAG-UHFFFAOYSA-N -INCHI: SMILES: CN=C(Oc1cccc2c1OC(C2)(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Carbofuran RETENTION_TIME: 4.14677 PRECURSOR_MZ: 222.1128 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 10 91.05442 804154.0 "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" @@ -672,18 +609,15 @@ SPECTRUMTYPE: Centroid FORMULA: C15H15N2O2Cl INCHIKEY: IVUXTESCPZUGJC-UHFFFAOYSA-N -INCHI: SMILES: Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Chloroxuron RETENTION_TIME: 6.824893 PRECURSOR_MZ: 291.09 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 34 94.04169 27706.0 "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False" @@ -726,18 +660,15 @@ SPECTRUMTYPE: Centroid FORMULA: C10H13N2OCl INCHIKEY: JXCGFZXSOMJFOA-UHFFFAOYSA-N -INCHI: SMILES: OC(=Nc1ccc(c(c1)Cl)C)N(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Chlortoluron RETENTION_TIME: 5.193264 PRECURSOR_MZ: 213.0795 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 14 89.03883 57032.0 "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" @@ -760,18 +691,15 @@ SPECTRUMTYPE: Centroid FORMULA: C11H22N2O INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N -INCHI: SMILES: CN(C(=NC1CCCCCCC1)O)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Cycluron RETENTION_TIME: 5.00998 PRECURSOR_MZ: 199.1809 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 89.07108 1303776.0 "Theoretical m/z 89.070936, Mass diff 0 (1.62 ppm), SMILES N=C(O)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True" @@ -784,18 +712,15 @@ SPECTRUMTYPE: Centroid FORMULA: C14H21NO4 INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N -INCHI: SMILES: CCOc1cc(ccc1OCC)N=C(OC(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Diethofencarb RETENTION_TIME: 6.124817 PRECURSOR_MZ: 268.1547 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 152.07103 98482.0 "Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True" @@ -811,18 +736,15 @@ SPECTRUMTYPE: Centroid FORMULA: C14H9N2O2ClF2 INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N -INCHI: SMILES: O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Diflubenzuron RETENTION_TIME: 6.959446 PRECURSOR_MZ: 311.0396 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 141.01498 340685.0 "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O" @@ -834,18 +756,15 @@ SPECTRUMTYPE: Centroid FORMULA: C9H10N2OCl2 INCHIKEY: XMTQQYYKAHVGBJ-UHFFFAOYSA-N -INCHI: SMILES: OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Diuron RETENTION_TIME: 5.711479 PRECURSOR_MZ: 233.0248 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 123.99487 30141.0 "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True" @@ -862,18 +781,15 @@ SPECTRUMTYPE: Centroid FORMULA: C11H13NO4 INCHIKEY: SDKQRNRRDYRQKY-UHFFFAOYSA-N -INCHI: SMILES: CN=C(Oc1ccccc1C1OCCO1)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Dioxacarb RETENTION_TIME: 2.808769 PRECURSOR_MZ: 224.092 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 6 95.04929 26554.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" @@ -888,18 +804,15 @@ SPECTRUMTYPE: Centroid FORMULA: C11H13NO4 INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N -INCHI: SMILES: CN=C(Oc1cccc2c1OC(O2)(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Bendiocarb RETENTION_TIME: 4.036841 PRECURSOR_MZ: 224.092 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 109.02843 576717.0 "Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True" @@ -912,18 +825,15 @@ SPECTRUMTYPE: Centroid FORMULA: C12H17NO2 INCHIKEY: DIRFUJHNVNOBMY-VIFPVBQESA-N -INCHI: SMILES: CCC(c1ccccc1OC(=NC)O)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Fenobucarb RETENTION_TIME: 5.279047 PRECURSOR_MZ: 208.1339 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 95.04929 2304002.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" @@ -937,18 +847,15 @@ SPECTRUMTYPE: Centroid FORMULA: C21H11N2O3ClF6 INCHIKEY: RYLHNOVXKPXDIP-UHFFFAOYSA-N -INCHI: SMILES: OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Flufenoxuron RETENTION_TIME: 7.258582 PRECURSOR_MZ: 489.044 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 9 140.03102 198040.0 "Theoretical m/z 140.030628, Mass diff 0 (2.8 ppm), SMILES FC1=CC=CC(F)=C1C=N, Annotation [C7H5F2N-H]+, Rule of HR True" @@ -966,18 +873,15 @@ SPECTRUMTYPE: Centroid FORMULA: C10H11N2OF3 INCHIKEY: RZILCCPWPBTYDO-UHFFFAOYSA-N -INCHI: SMILES: OC(=Nc1cccc(c1)C(F)(F)F)N(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Fluometuron RETENTION_TIME: 4.295248 PRECURSOR_MZ: 233.0903 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 14 133.02617 72647.0 "Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3" @@ -1000,18 +904,15 @@ SPECTRUMTYPE: Centroid FORMULA: C12H10N3OCl INCHIKEY: GPXLRLUVLMHHIK-UHFFFAOYSA-N -INCHI: SMILES: OC(=Nc1ccccc1)Nc1ccnc(c1)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Forchlorfenuron RETENTION_TIME: 6.068144 PRECURSOR_MZ: 248.0593 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 6 93.04498 1144138.0 "Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True" @@ -1026,18 +927,15 @@ SPECTRUMTYPE: Centroid FORMULA: C12H15NO4 INCHIKEY: RHSUJRQZTQNSLL-JTQLQIEISA-N -INCHI: SMILES: CN=C(Oc1cccc2c1OC(C2O)(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: 3-Hydroxycarbofuran RETENTION_TIME: 2.534817 PRECURSOR_MZ: 238.1075 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 135.08051 61121.0 "Theoretical m/z 135.080448, Mass diff 0 (0.46 ppm), SMILES O(C=1C=CC=CC1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True" @@ -1053,18 +951,15 @@ SPECTRUMTYPE: Centroid FORMULA: C22H17N3O7ClF3 INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N -INCHI: SMILES: COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Indoxacarb RETENTION_TIME: 7.23968 PRECURSOR_MZ: 528.0795 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 38 104.04956 303700.0 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N" @@ -1111,18 +1006,15 @@ SPECTRUMTYPE: Centroid FORMULA: C18H28N2O3 INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N -INCHI: SMILES: CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Iprovalicarb RETENTION_TIME: 6.291288 PRECURSOR_MZ: 321.218 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 9 116.07085 2061421.0 "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True" @@ -1140,18 +1032,15 @@ SPECTRUMTYPE: Centroid FORMULA: C12H18N2O INCHIKEY: PUIYMUZLKQOUOZ-UHFFFAOYSA-N -INCHI: SMILES: O=C(N(C)C)Nc1ccc(cc1)C(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Isoproturon RETENTION_TIME: 4.953308 PRECURSOR_MZ: 207.1494 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 27 91.05442 804905.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" @@ -1187,18 +1076,15 @@ SPECTRUMTYPE: Centroid FORMULA: C9H10N2O2Cl2 INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N -INCHI: SMILES: CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Linuron RETENTION_TIME: 6.428301 PRECURSOR_MZ: 249.0202 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 17 123.99524 160993.0 "Theoretical m/z 123.994851, Mass diff 0 (3.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True" @@ -1224,18 +1110,15 @@ SPECTRUMTYPE: Centroid FORMULA: C9H11N2O2Br INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N -INCHI: SMILES: CON(C(=O)Nc1ccc(cc1)Br)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Metobromuron RETENTION_TIME: 5.555997 PRECURSOR_MZ: 259.0081 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 90.03403 60649.0 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True" @@ -1259,18 +1142,15 @@ SPECTRUMTYPE: Centroid FORMULA: C9H11N2O2Cl INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N -INCHI: SMILES: CON(C(=O)Nc1ccc(cc1)Cl)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Monolinuron RETENTION_TIME: 5.086284 PRECURSOR_MZ: 215.0587 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 16 90.03403 245033.0 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True" @@ -1295,18 +1175,15 @@ SPECTRUMTYPE: Centroid FORMULA: C17H19NO4 INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N -INCHI: SMILES: CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Fenoxycarb RETENTION_TIME: 7.007411 PRECURSOR_MZ: 302.1392 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 88.03963 3398675.0 "Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True" @@ -1319,18 +1196,15 @@ SPECTRUMTYPE: Centroid FORMULA: C9H12N2O INCHIKEY: XXOYNJXVWVNOOJ-UHFFFAOYSA-N -INCHI: SMILES: CN(C(=Nc1ccccc1)O)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Fenuron RETENTION_TIME: 2.603287 PRECURSOR_MZ: 165.1026 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 90.94795 13666.0 @@ -1347,18 +1221,15 @@ SPECTRUMTYPE: Centroid FORMULA: C11H15NO2 INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N -INCHI: SMILES: CN=C(Oc1ccccc1C(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Isoprocarb RETENTION_TIME: 4.552796 PRECURSOR_MZ: 194.1181 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 95.04929 1741248.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" @@ -1371,18 +1242,15 @@ SPECTRUMTYPE: Centroid FORMULA: C19H18N3O4Cl INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N -INCHI: SMILES: COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Pyraclostrobin RETENTION_TIME: 7.421628 PRECURSOR_MZ: 388.107 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 11 162.0554 983545.0 "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True" @@ -1402,18 +1270,15 @@ SPECTRUMTYPE: Centroid FORMULA: C14H20N2O INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N -INCHI: SMILES: CC1CCCCC1NC(=Nc1ccccc1)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Siduron_1 RETENTION_TIME: 5.922128 PRECURSOR_MZ: 233.1652 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 92.0498 933541.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" @@ -1430,18 +1295,15 @@ SPECTRUMTYPE: Centroid FORMULA: C14H20N2O INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N -INCHI: SMILES: CC1CCCCC1NC(=Nc1ccccc1)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Siduron_2 RETENTION_TIME: 6.048454 PRECURSOR_MZ: 233.1654 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 92.04957 227079.0 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" @@ -1458,18 +1320,15 @@ SPECTRUMTYPE: Centroid FORMULA: C12H16NOClS INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N -INCHI: SMILES: CCN(C(=O)SCc1ccc(cc1)Cl)CC AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Thiobencarb RETENTION_TIME: 7.094566 PRECURSOR_MZ: 258.0717 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 89.03883 1114558.0 "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" @@ -1481,18 +1340,15 @@ SPECTRUMTYPE: Centroid FORMULA: C15H10N2O3ClF3 INCHIKEY: XAIPTRIXGHTTNT-UHFFFAOYSA-N -INCHI: SMILES: O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Triflumuron RETENTION_TIME: 6.978649 PRECURSOR_MZ: 359.0412 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 113.01541 658622.0 "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" @@ -1508,18 +1364,15 @@ SPECTRUMTYPE: Centroid FORMULA: C10H13NO2 INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N -INCHI: SMILES: CC(OC(=Nc1ccccc1)O)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Propham RETENTION_TIME: 6.134321 PRECURSOR_MZ: 180.1022 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 13 91.05442 8291.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" @@ -1541,18 +1394,15 @@ SPECTRUMTYPE: Centroid FORMULA: C11H15NO3 INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N -INCHI: SMILES: CN=C(Oc1ccccc1OC(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Propoxur RETENTION_TIME: 3.894733 PRECURSOR_MZ: 210.1129 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 6 93.03366 11976.0 "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" @@ -1567,18 +1417,15 @@ SPECTRUMTYPE: Centroid FORMULA: C12H16N2OCl2 INCHIKEY: CCGPUGMWYLICGL-UHFFFAOYSA-N -INCHI: SMILES: CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Neburon RETENTION_TIME: 6.834164 PRECURSOR_MZ: 275.0721 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 12 88.11217 614563.0 @@ -1599,18 +1446,15 @@ SPECTRUMTYPE: Centroid FORMULA: C11H18N4O2 INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N -INCHI: SMILES: CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Pirimicarb RETENTION_TIME: 2.886323 PRECURSOR_MZ: 239.1508 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 16 85.07622 1062158.0 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True" @@ -1635,18 +1479,15 @@ SPECTRUMTYPE: Centroid FORMULA: C12H17NO2 INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N -INCHI: SMILES: CN=C(Oc1cc(C)cc(c1)C(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Promecarb RETENTION_TIME: 5.65392 PRECURSOR_MZ: 208.1339 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 109.0651 1911986.0 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True" @@ -1658,18 +1499,15 @@ SPECTRUMTYPE: Centroid FORMULA: C9H17N5S INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N -INCHI: SMILES: CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Ametryn RETENTION_TIME: 4.38309 PRECURSOR_MZ: 228.1282 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 85.05116 494786.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" @@ -1693,18 +1531,15 @@ SPECTRUMTYPE: Centroid FORMULA: C22H17N3O5 INCHIKEY: WFDXOXNFNRHQEC-UHFFFAOYSA-N -INCHI: SMILES: COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Azoxystrobin RETENTION_TIME: 6.9269 PRECURSOR_MZ: 404.1249 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 46 120.04499 298934.0 "Theoretical m/z 120.044393, Mass diff 0.001 (4.97 ppm), SMILES N#CC=1C=CC=CC1O, Annotation [C7H5NO+H]+, Rule of HR True" @@ -1759,18 +1594,15 @@ SPECTRUMTYPE: Centroid FORMULA: C20H23NO3 INCHIKEY: CJPQIRJHIZUAQP-INIZCTEOSA-N -INCHI: SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Benalaxyl RETENTION_TIME: 7.079875 PRECURSOR_MZ: 326.1756 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 91.05441 11560916.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" @@ -1787,18 +1619,15 @@ SPECTRUMTYPE: Centroid FORMULA: C18H12N2OCl2 INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N -INCHI: SMILES: Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Boscalid RETENTION_TIME: 6.811709 PRECURSOR_MZ: 343.0408 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 27 96.04461 588528.0 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" @@ -1834,18 +1663,15 @@ SPECTRUMTYPE: Centroid FORMULA: C12H16N2O3 INCHIKEY: AMRQXHFXNZFDCH-VIFPVBQESA-N -INCHI: SMILES: CCN=C(C(OC(=Nc1ccccc1)O)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Carbetamide RETENTION_TIME: 3.923062 PRECURSOR_MZ: 237.1238 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 12 85.07622 86855.0 "Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2" @@ -1866,18 +1692,15 @@ SPECTRUMTYPE: Centroid FORMULA: C15H14N3O3Cl2F3 INCHIKEY: MLKCGVHIFJBRCD-JTQLQIEISA-N -INCHI: SMILES: CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Carfentrazone ethyl RETENTION_TIME: 6.898515 PRECURSOR_MZ: 412.045 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 75 87.03558 102938.0 "Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True" @@ -1961,18 +1784,15 @@ SPECTRUMTYPE: Centroid FORMULA: C18H14N5O2BrCl2 INCHIKEY: PSOVNZZNOMJUBI-UHFFFAOYSA-N -INCHI: SMILES: CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Chlorantraniliprole RETENTION_TIME: 6.589343 PRECURSOR_MZ: 481.9785 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 283.92297 5735542.0 "Theoretical m/z 283.922088, Mass diff 0.001 (3.11 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(=N)O, Annotation [C9H9BrClN3O-5H]+, Rule of HR True" @@ -1985,18 +1805,15 @@ SPECTRUMTYPE: Centroid FORMULA: C14H8N4Cl2 INCHIKEY: UXADOQPNKNTIHB-UHFFFAOYSA-N -INCHI: SMILES: Clc1ccccc1c1nnc(nn1)c1ccccc1Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Clofentezine RETENTION_TIME: 7.397017 PRECURSOR_MZ: 303.0207 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 92.0498 44376.0 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N" @@ -2010,18 +1827,15 @@ SPECTRUMTYPE: Centroid FORMULA: C14H15N3 INCHIKEY: HAORKNGNJCEJBX-UHFFFAOYSA-N -INCHI: SMILES: Cc1nc(Nc2ccccc2)nc(c1)C1CC1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Cyprodinil RETENTION_TIME: 6.669806 PRECURSOR_MZ: 226.1346 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 68 89.03882 250501.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" @@ -2098,18 +1912,15 @@ SPECTRUMTYPE: Centroid FORMULA: C6H10N6 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N -INCHI: SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Cyromazine_1 RETENTION_TIME: 0.7250975 PRECURSOR_MZ: 167.1043 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 9 85.05116 569181.0 "Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True" @@ -2127,18 +1938,15 @@ SPECTRUMTYPE: Centroid FORMULA: C6H10N6 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N -INCHI: SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Cyromazine_2 RETENTION_TIME: 1.057777 PRECURSOR_MZ: 167.1043 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 12 85.05095 323769.0 @@ -2159,18 +1967,15 @@ SPECTRUMTYPE: Centroid FORMULA: C19H22N2O3 INCHIKEY: WXUZAHCNPWONDH-UHFFFAOYSA-N -INCHI: SMILES: CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Dimoxystrobin RETENTION_TIME: 7.042906 PRECURSOR_MZ: 327.1716 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 25 89.03882 267042.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" @@ -2204,18 +2009,15 @@ SPECTRUMTYPE: Centroid FORMULA: C20H22N2O INCHIKEY: DMYHGDXADUDKCQ-UHFFFAOYSA-N -INCHI: SMILES: CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Fenazaquin RETENTION_TIME: 7.977267 PRECURSOR_MZ: 307.1813 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 14 91.05441 199112.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" @@ -2238,18 +2040,15 @@ SPECTRUMTYPE: Centroid FORMULA: C14H17NO2Cl2 INCHIKEY: VDLGAVXLJYLFDH-UHFFFAOYSA-N -INCHI: SMILES: OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Fenhexamid RETENTION_TIME: 6.679342 PRECURSOR_MZ: 302.0717 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 6 95.01299 111399.0 "Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2" @@ -2264,18 +2063,15 @@ SPECTRUMTYPE: Centroid FORMULA: C24H27N3O4 INCHIKEY: YYJNOYZRYGDPNH-UHFFFAOYSA-N -INCHI: SMILES: Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Fenpyroximate RETENTION_TIME: 7.825895 PRECURSOR_MZ: 422.2081 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 90 91.04206 117996.0 "Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N" @@ -2374,18 +2170,15 @@ SPECTRUMTYPE: Centroid FORMULA: C9H6N3OF3 INCHIKEY: RLQJEEJISHYWON-UHFFFAOYSA-N -INCHI: SMILES: N#CCN=C(c1cnccc1C(F)(F)F)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Flonicamid RETENTION_TIME: 1.603478 PRECURSOR_MZ: 230.054 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 98.04052 1513015.0 "Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN" @@ -2416,18 +2209,15 @@ SPECTRUMTYPE: Centroid FORMULA: C21H16N4O5ClF INCHIKEY: UFEODZBUAFNAEU-UHFFFAOYSA-N -INCHI: SMILES: CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Fluoxastrobin RETENTION_TIME: 7.061409 PRECURSOR_MZ: 459.0882 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 85 90.03426 262008.0 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N" @@ -2521,18 +2311,15 @@ SPECTRUMTYPE: Centroid FORMULA: C17H16NO2F3 INCHIKEY: PTCGDEVVHUXTMP-UHFFFAOYSA-N -INCHI: SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Flutolanil RETENTION_TIME: 6.193638 PRECURSOR_MZ: 324.1214 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 12 111.04436 4020810.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" @@ -2553,18 +2340,15 @@ SPECTRUMTYPE: Centroid FORMULA: C17H19NO4 INCHIKEY: CIEXPHRYOLIQQD-ZDUSSCGKSA-N -INCHI: SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Furalaxyl RETENTION_TIME: 6.193638 PRECURSOR_MZ: 302.1392 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 1 95.01299 22120298.0 "Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True" @@ -2574,18 +2358,15 @@ SPECTRUMTYPE: Centroid FORMULA: C14H14N2OCl2 INCHIKEY: PZBPKYOVPCNPJY-AWEZNQCLSA-N -INCHI: SMILES: C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Imazalil RETENTION_TIME: 3.913752 PRECURSOR_MZ: 297.0566 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 17 102.04659 83349.0 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" @@ -2611,18 +2392,15 @@ SPECTRUMTYPE: Centroid FORMULA: C9H10N5O2Cl INCHIKEY: YWTYJOPNNQFBPC-UHFFFAOYSA-N -INCHI: SMILES: O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Imidacloprid RETENTION_TIME: 3.079668 PRECURSOR_MZ: 256.0602 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 36 99.05553 45726.0 "Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O" @@ -2667,18 +2445,15 @@ SPECTRUMTYPE: Centroid FORMULA: C23H22NO4Cl INCHIKEY: KWLVWJPJKJMCSH-JOCHJYFZSA-N -INCHI: SMILES: C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Mandipropamid RETENTION_TIME: 6.964275 PRECURSOR_MZ: 412.1314 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 204.10207 530532.0 "Theoretical m/z 204.101911, Mass diff 0 (0.78 ppm), SMILES C#CCOC1=CC=C(C=C1)CCN=CO, Annotation [C12H13NO2+H]+, Rule of HR True" @@ -2692,18 +2467,15 @@ SPECTRUMTYPE: Centroid FORMULA: C14H13N3 INCHIKEY: CIFWZNRJIBNXRE-UHFFFAOYSA-N -INCHI: SMILES: CC#Cc1nc(Nc2ccccc2)nc(c1)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Mepanipyrim RETENTION_TIME: 6.936112 PRECURSOR_MZ: 224.1185 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 102 89.03882 517274.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" @@ -2814,18 +2586,15 @@ SPECTRUMTYPE: Centroid FORMULA: C7H14N4O3 INCHIKEY: YKBZOVFACRVRJN-ZCFIWIBFSA-N -INCHI: SMILES: CN=C(NN(=O)=O)NCC1COCC1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Dinotefuran RETENTION_TIME: 1.502809 PRECURSOR_MZ: 203.1141 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 13 87.07939 212770.0 @@ -2847,18 +2616,15 @@ SPECTRUMTYPE: Centroid FORMULA: C24H16N4O2F6 INCHIKEY: MIFOMMKAVSCNKQ-UHFFFAOYSA-N -INCHI: SMILES: N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Metaflumizone RETENTION_TIME: 7.19479 PRECURSOR_MZ: 507.1251 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 33 89.03882 112603.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" @@ -2900,18 +2666,15 @@ SPECTRUMTYPE: Centroid FORMULA: C15H21NO4 INCHIKEY: ZQEIXNIJLIKNTD-LBPRGKRZSA-N -INCHI: SMILES: COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Metalaxyl RETENTION_TIME: 5.550616 PRECURSOR_MZ: 280.1547 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 24 91.05441 81742.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" @@ -2944,18 +2707,15 @@ SPECTRUMTYPE: Centroid FORMULA: C15H17N4Cl INCHIKEY: HZJKXKUJVSEEFU-HNNXBMFYSA-N -INCHI: SMILES: CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Myclobutanil RETENTION_TIME: 6.259462 PRECURSOR_MZ: 289.1221 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 18 89.03882 46919.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" @@ -2982,18 +2742,15 @@ SPECTRUMTYPE: Centroid FORMULA: C14H18N2O4 INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N -INCHI: SMILES: COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Oxadixyl RETENTION_TIME: 4.402048 PRECURSOR_MZ: 279.1344 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 102.05517 448694.0 "Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2" @@ -3009,18 +2766,15 @@ SPECTRUMTYPE: Centroid FORMULA: C15H16N3O2Cl3 INCHIKEY: TVLSRXXIMLFWEO-UHFFFAOYSA-N -INCHI: SMILES: CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Prochloraz RETENTION_TIME: 7.089308 PRECURSOR_MZ: 376.0388 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 265.95453 2776909.0 "Theoretical m/z 265.953693, Mass diff 0.001 (3.15 ppm), SMILES O=CNCCOC=1C(Cl)=CC(Cl)=CC1Cl, Annotation [C9H8Cl3NO2-H]+, Rule of HR True" @@ -3032,18 +2786,15 @@ SPECTRUMTYPE: Centroid FORMULA: C10H19N5O INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N -INCHI: SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Prometon_1 RETENTION_TIME: 3.185351 PRECURSOR_MZ: 226.1667 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 16 85.05116 254026.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" @@ -3068,18 +2819,15 @@ SPECTRUMTYPE: Centroid FORMULA: C10H19N5O INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N -INCHI: SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Prometon_2 RETENTION_TIME: 3.288845 PRECURSOR_MZ: 226.1663 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 85.05116 203704.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" @@ -3110,18 +2858,15 @@ SPECTRUMTYPE: Centroid FORMULA: C10H11N5O INCHIKEY: QHMTXANCGGJZRX-UHFFFAOYSA-N -INCHI: SMILES: CC1=NN=C(N(C1)N=Cc1cccnc1)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Pymetrozine RETENTION_TIME: 1.373368 PRECURSOR_MZ: 218.1044 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 2 96.04461 383408.0 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" @@ -3132,18 +2877,15 @@ SPECTRUMTYPE: Centroid FORMULA: C13H15NO2 INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N -INCHI: SMILES: OC(=Nc1ccccc1)C1=C(C)OCCC1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Pyracarbolid RETENTION_TIME: 4.72542 PRECURSOR_MZ: 218.1182 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 92.04956 222486.0 @@ -3160,18 +2902,15 @@ SPECTRUMTYPE: Centroid FORMULA: C12H13N3 INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N -INCHI: SMILES: Cc1cc(C)nc(n1)Nc1ccccc1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Pyrimethanil RETENTION_TIME: 5.598423 PRECURSOR_MZ: 200.1186 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 43 91.05441 269141.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" @@ -3223,18 +2962,15 @@ SPECTRUMTYPE: Centroid FORMULA: C20H19NO3 INCHIKEY: NHDHVHZZCFYRSB-INIZCTEOSA-N -INCHI: SMILES: CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Pyriproxyfen RETENTION_TIME: 7.483148 PRECURSOR_MZ: 322.1441 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 21 91.05465 1995486.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" @@ -3264,18 +3000,15 @@ SPECTRUMTYPE: Centroid FORMULA: C17H19NO2 INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N -INCHI: SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Mepronil RETENTION_TIME: 6.63015 PRECURSOR_MZ: 270.1492 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 91.05465 4818532.0 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" @@ -3292,18 +3025,15 @@ SPECTRUMTYPE: Centroid FORMULA: C18H35NO2 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N -INCHI: SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Spiroxamine_2 RETENTION_TIME: 4.628222 PRECURSOR_MZ: 298.2747 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 100.11219 10585697.0 "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True" @@ -3316,18 +3046,15 @@ SPECTRUMTYPE: Centroid FORMULA: C18H24N3OCl INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N -INCHI: SMILES: CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Tebufenpyrad RETENTION_TIME: 7.223254 PRECURSOR_MZ: 334.1692 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 17 90.01088 682936.0 "Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True" @@ -3353,18 +3080,15 @@ SPECTRUMTYPE: Centroid FORMULA: C10H19N5O INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N -INCHI: SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Terbumeton_1 RETENTION_TIME: 3.185351 PRECURSOR_MZ: 226.1667 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 16 85.05116 254026.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" @@ -3389,18 +3113,15 @@ SPECTRUMTYPE: Centroid FORMULA: C10H19N5O INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N -INCHI: SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Terbumeton_2 RETENTION_TIME: 3.288845 PRECURSOR_MZ: 226.1663 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 85.05116 203704.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" @@ -3431,18 +3152,15 @@ SPECTRUMTYPE: Centroid FORMULA: C14H16N3O2Cl INCHIKEY: WURBVZBTWMNKQT-ZDUSSCGKSA-N -INCHI: SMILES: O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Triadimefon RETENTION_TIME: 6.495691 PRECURSOR_MZ: 294.101 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 34 91.05441 220380.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" @@ -3485,18 +3203,15 @@ SPECTRUMTYPE: Centroid FORMULA: C20H19N2O4F3 INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N -INCHI: SMILES: CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Trifloxystrobin RETENTION_TIME: 7.117416 PRECURSOR_MZ: 409.1378 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 20 89.03905 311273.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" @@ -3525,18 +3240,15 @@ SPECTRUMTYPE: Centroid FORMULA: C14H16Cl3NO2 INCHIKEY: SOUGWDPPRBKJEX-AWEZNQCLSA-N -INCHI: SMILES: CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Zoxamide RETENTION_TIME: 7.042906 PRECURSOR_MZ: 336.0327 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 122.99966 189624.0 "Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True" @@ -3552,18 +3264,15 @@ SPECTRUMTYPE: Centroid FORMULA: C15H8NOCl2F INCHIKEY: WRPIRSINYZBGPK-UHFFFAOYSA-N -INCHI: SMILES: Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Quinoxyfen RETENTION_TIME: 7.693292 PRECURSOR_MZ: 308.0046 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 28 113.04024 951160.0 "Theoretical m/z 113.039717, Mass diff 0.001 (4.63 ppm), SMILES FC1=CC=C(O)C=C1, Annotation [C6H5FO+H]+, Rule of HR True" @@ -3600,18 +3309,15 @@ SPECTRUMTYPE: Centroid FORMULA: C23H22O6 INCHIKEY: JUVIOZPCNVVQFO-NDXORKPFSA-N -INCHI: SMILES: COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Rotenone RETENTION_TIME: 7.674882 PRECURSOR_MZ: 395.1498 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 118 91.05441 20240.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" @@ -3738,18 +3444,15 @@ SPECTRUMTYPE: Centroid FORMULA: C10H19N5O INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N -INCHI: SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Secbumeton_1 RETENTION_TIME: 3.185351 PRECURSOR_MZ: 226.1667 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 16 85.05116 254026.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" @@ -3774,18 +3477,15 @@ SPECTRUMTYPE: Centroid FORMULA: C10H19N5O INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N -INCHI: SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Secbumeton_2 RETENTION_TIME: 3.288845 PRECURSOR_MZ: 226.1663 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 85.05116 203704.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" @@ -3816,18 +3516,15 @@ SPECTRUMTYPE: Centroid FORMULA: C18H35NO2 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N -INCHI: SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Spiroxamine_1 RETENTION_TIME: 4.508498 PRECURSOR_MZ: 298.2746 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 100.11219 3396827.0 "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True" @@ -3840,18 +3537,15 @@ SPECTRUMTYPE: Centroid FORMULA: C8H6N2OS2 INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N -INCHI: SMILES: CSC(=O)c1cccc2c1snn2 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Acibenzolar-S-methyl RETENTION_TIME: 7.209623 PRECURSOR_MZ: 210.9997 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 19 90.96726 85952.0 "Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2" @@ -3879,18 +3573,15 @@ SPECTRUMTYPE: Centroid FORMULA: C13H24N4O3S INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N -INCHI: SMILES: CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Bupirimate RETENTION_TIME: 6.076324 PRECURSOR_MZ: 317.1649 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 55 86.07153 235598.0 "Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True" @@ -3954,18 +3645,15 @@ SPECTRUMTYPE: Centroid FORMULA: C16H23N3OS INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N -INCHI: SMILES: CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Buprofezin RETENTION_TIME: 7.028851 PRECURSOR_MZ: 306.1638 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 86.06017 3955916.0 "Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True" @@ -3981,18 +3669,15 @@ SPECTRUMTYPE: Centroid FORMULA: C12H13NO2S INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N -INCHI: SMILES: OC(=Nc1ccccc1)C1=C(C)OCCS1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Carboxin RETENTION_TIME: 5.514598 PRECURSOR_MZ: 236.0745 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 21 86.99005 83162.0 "Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True" @@ -4022,18 +3707,15 @@ SPECTRUMTYPE: Centroid FORMULA: C17H26NO3ClS INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N -INCHI: SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Clethodim_1 RETENTION_TIME: 6.687163 PRECURSOR_MZ: 360.1401 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 93 89.0422 26517.0 "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True" @@ -4135,18 +3817,15 @@ SPECTRUMTYPE: Centroid FORMULA: C17H26NO3ClS INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N -INCHI: SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Clethodim_2 RETENTION_TIME: 7.277172 PRECURSOR_MZ: 360.1401 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 68 89.0422 98238.0 "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True" @@ -4223,18 +3902,15 @@ SPECTRUMTYPE: Centroid FORMULA: C6H8N5O2ClS INCHIKEY: PGOOBECODWQEAB-UHFFFAOYSA-N -INCHI: SMILES: CN=C(NN(=O)=O)NCc1cnc(s1)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Clothianidin RETENTION_TIME: 2.767634 PRECURSOR_MZ: 250.0162 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 12 113.01702 68898.0 "Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True" @@ -4255,18 +3931,15 @@ SPECTRUMTYPE: Centroid FORMULA: C13H13N4O2ClS INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N -INCHI: SMILES: N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Cyazofamid RETENTION_TIME: 6.824718 PRECURSOR_MZ: 325.0526 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 14 108.01175 7160721.0 "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True" @@ -4289,18 +3962,15 @@ SPECTRUMTYPE: Centroid FORMULA: C13H9N4OCl2F3S INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N -INCHI: SMILES: N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Ethiprole RETENTION_TIME: 5.828761 PRECURSOR_MZ: 396.991 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 11 212.94865 522963.0 "Theoretical m/z 212.948017, Mass diff 0.001 (2.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True" @@ -4320,18 +3990,15 @@ SPECTRUMTYPE: Centroid FORMULA: C13H18O5S INCHIKEY: IRCMYGHHKLLGHV-GFCCVEGCSA-N -INCHI: SMILES: CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Ethofumesate RETENTION_TIME: 6.01901 PRECURSOR_MZ: 287.0957 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 10 121.06523 2086509.0 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" @@ -4350,18 +4017,15 @@ SPECTRUMTYPE: Centroid FORMULA: C17H17N3OS INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N -INCHI: SMILES: CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Fenamidone RETENTION_TIME: 6.626915 PRECURSOR_MZ: 312.1172 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 23 92.0498 32114948.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" @@ -4393,18 +4057,15 @@ SPECTRUMTYPE: Centroid FORMULA: C12H4N4OCl2F6S INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N -INCHI: SMILES: N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Fipronil RETENTION_TIME: 6.367518 PRECURSOR_MZ: 436.9474 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 44 85.96982 4313.0 "Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True" @@ -4457,18 +4118,15 @@ SPECTRUMTYPE: Centroid FORMULA: C14H13N3O2F4S INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N -INCHI: SMILES: Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Flufenacet RETENTION_TIME: 6.476889 PRECURSOR_MZ: 364.0744 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 124.05603 201655.0 "Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN" @@ -4482,18 +4140,15 @@ SPECTRUMTYPE: Centroid FORMULA: C17H21N2O2ClS INCHIKEY: XGWIJUOSCAQSSV-XHDPSFHLSA-N -INCHI: SMILES: CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Hexythiazox RETENTION_TIME: 7.46046 PRECURSOR_MZ: 353.1096 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 18 115.0543 1419536.0 "Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True" @@ -4520,18 +4175,15 @@ SPECTRUMTYPE: Centroid FORMULA: C16H14N2O2S INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N -INCHI: SMILES: O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Mefenacet RETENTION_TIME: 7.143147 PRECURSOR_MZ: 299.0857 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 10 91.05441 4904942.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" @@ -4550,18 +4202,15 @@ SPECTRUMTYPE: Centroid FORMULA: C14H13NO7S INCHIKEY: KPUREKXXPHOJQT-UHFFFAOYSA-N -INCHI: SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Mesotrione RETENTION_TIME: 4.438974 PRECURSOR_MZ: 340.0492 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 21 92.0498 20384.0 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N" @@ -4591,18 +4240,15 @@ SPECTRUMTYPE: Centroid FORMULA: C11H21N5OS INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N -INCHI: SMILES: COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Methoprotryne RETENTION_TIME: 4.953537 PRECURSOR_MZ: 272.1545 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 91.03273 1224280.0 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" @@ -4626,18 +4272,15 @@ SPECTRUMTYPE: Centroid FORMULA: C8H14N4OS INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N -INCHI: SMILES: CSc1nnc(c(=O)n1N)C(C)(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Metribuzin RETENTION_TIME: 4.458099 PRECURSOR_MZ: 215.0965 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 62 85.08886 22454.0 "Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False" @@ -4708,18 +4351,15 @@ SPECTRUMTYPE: Centroid FORMULA: C10H19N5S INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N -INCHI: SMILES: CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Prometryne RETENTION_TIME: 4.990861 PRECURSOR_MZ: 242.1439 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 85.05116 4457818.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" @@ -4743,18 +4383,15 @@ SPECTRUMTYPE: Centroid FORMULA: C19H25N2OClS INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N -INCHI: SMILES: O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Pyridaben RETENTION_TIME: 7.556859 PRECURSOR_MZ: 365.1459 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 147.11726 1746679.0 "Theoretical m/z 147.116825, Mass diff 0 (2.96 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True" @@ -4766,18 +4403,15 @@ SPECTRUMTYPE: Centroid FORMULA: C8H15N5S INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N -INCHI: SMILES: CCN=c1nc(SC)[nH]c(=NCC)[nH]1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Simetryn RETENTION_TIME: 3.75983 PRECURSOR_MZ: 214.1124 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 12 91.03273 299056.0 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" @@ -4798,18 +4432,15 @@ SPECTRUMTYPE: Centroid FORMULA: C11H10N4O3Cl2F2S INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N -INCHI: SMILES: Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Sulfentrazone RETENTION_TIME: 4.825635 PRECURSOR_MZ: 386.99 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 48 92.03084 36986.0 "Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True" @@ -4866,18 +4497,15 @@ SPECTRUMTYPE: Centroid FORMULA: C10H19N5S INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N -INCHI: SMILES: CCN=c1nc([nH]c(n1)SC)NC(C)(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Terbutryn RETENTION_TIME: 4.990861 PRECURSOR_MZ: 242.1439 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 85.05116 4457818.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" @@ -4901,18 +4529,15 @@ SPECTRUMTYPE: Centroid FORMULA: C10H7N3S INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N -INCHI: SMILES: c1scc(n1)c1nc2c([nH]1)cccc2 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Thiabendazole RETENTION_TIME: 2.44406 PRECURSOR_MZ: 202.0437 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 92.0498 482307.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" @@ -4928,18 +4553,15 @@ SPECTRUMTYPE: Centroid FORMULA: C10H9N4ClS INCHIKEY: HOKKPVIRMVDYPB-UHFFFAOYSA-N -INCHI: SMILES: N#CN=C1SCCN1Cc1ccc(nc1)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Thiacloprid RETENTION_TIME: 4.159843 PRECURSOR_MZ: 253.0315 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 6 90.03403 1177314.0 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-3H]+, Rule of HR True" @@ -4954,18 +4576,15 @@ SPECTRUMTYPE: Centroid FORMULA: C8H10N5O3ClS INCHIKEY: NWWZPOKUUAIXIW-UHFFFAOYSA-N -INCHI: SMILES: CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Thiamethoxam RETENTION_TIME: 2.35524 PRECURSOR_MZ: 292.0273 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 10 131.96729 856494.0 "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True" @@ -4984,18 +4603,15 @@ SPECTRUMTYPE: Centroid FORMULA: C9H7N3S INCHIKEY: DQJCHOQLCLEDLL-UHFFFAOYSA-N -INCHI: SMILES: Cc1cccc2c1n1cnnc1s2 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Tricyclazole RETENTION_TIME: 5.514598 PRECURSOR_MZ: 190.0439 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 10 92.0498 1103195.0 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N" @@ -5014,18 +4630,15 @@ SPECTRUMTYPE: Centroid FORMULA: C17H12N2OCl2 INCHIKEY: NHOWDZOIZKMVAI-KRWDZBQOSA-N -INCHI: SMILES: Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Fenarimol RETENTION_TIME: 6.876775 PRECURSOR_MZ: 331.0412 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 60 129.01041 62692.0 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" @@ -5094,18 +4707,15 @@ SPECTRUMTYPE: Centroid FORMULA: C19H17N4Cl INCHIKEY: RQDJADAKIFFEKQ-IBGZPJMESA-N -INCHI: SMILES: N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Fenbuconazole RETENTION_TIME: 7.045859 PRECURSOR_MZ: 337.1223 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 9 89.03882 491858.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" @@ -5123,18 +4733,15 @@ SPECTRUMTYPE: Centroid FORMULA: C16H8N5OCl2F INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N -INCHI: SMILES: Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Fluquinconazole RETENTION_TIME: 7.093534 PRECURSOR_MZ: 376.0173 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 108.02471 848273.0 "Theoretical m/z 108.0244, Mass diff 0 (2.87 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-3H]+, Rule of HR True" @@ -5165,18 +4772,15 @@ SPECTRUMTYPE: Centroid FORMULA: C16H13N3OF2 INCHIKEY: JWUCHKBSVLQQCO-INIZCTEOSA-N -INCHI: SMILES: Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Flutriafol RETENTION_TIME: 5.240544 PRECURSOR_MZ: 302.1111 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 11 109.04492 5549990.0 "Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True" @@ -5196,18 +4800,15 @@ SPECTRUMTYPE: Centroid FORMULA: C11H8N2O INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N -INCHI: SMILES: c1coc(c1)c1nc2c([nH]1)cccc2 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Fuberidazole RETENTION_TIME: 2.456748 PRECURSOR_MZ: 185.0715 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 92.0498 2714348.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" @@ -5231,18 +4832,15 @@ SPECTRUMTYPE: Centroid FORMULA: C15H18N3OCl INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N -INCHI: SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Cyproconazole_1 RETENTION_TIME: 6.138374 PRECURSOR_MZ: 292.122 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 89.03882 111896.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" @@ -5255,18 +4853,15 @@ SPECTRUMTYPE: Centroid FORMULA: C15H18N3OCl INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N -INCHI: SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Cyproconazole_2 RETENTION_TIME: 6.36811 PRECURSOR_MZ: 292.1225 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 89.03882 144933.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" @@ -5279,18 +4874,15 @@ SPECTRUMTYPE: Centroid FORMULA: C15H19N3OCl2 INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N -INCHI: SMILES: Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Diclobutrazol RETENTION_TIME: 6.830443 PRECURSOR_MZ: 328.0983 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 11 122.99965 485826.0 "Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True" @@ -5310,18 +4902,15 @@ SPECTRUMTYPE: Centroid FORMULA: C19H17N3O3Cl2 INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N -INCHI: SMILES: CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Difenoconazole RETENTION_TIME: 7.351549 PRECURSOR_MZ: 406.0727 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 13 129.07021 341601.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" @@ -5343,18 +4932,15 @@ SPECTRUMTYPE: Centroid FORMULA: C15H17N3OCl2 INCHIKEY: FBOUIAKEJMZPQG-CQSZACIVSA-N -INCHI: SMILES: Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Diniconazole RETENTION_TIME: 6.999194 PRECURSOR_MZ: 326.0832 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 52 87.0807 115189.0 "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True" @@ -5415,18 +5001,15 @@ SPECTRUMTYPE: Centroid FORMULA: C17H13N3OClF INCHIKEY: ZMYFCFLJBGAQRS-IAGOWNOFSA-N -INCHI: SMILES: Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Epoxiconazole RETENTION_TIME: 6.999194 PRECURSOR_MZ: 330.0806 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 12 91.05464 783917.0 "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" @@ -5447,18 +5030,15 @@ SPECTRUMTYPE: Centroid FORMULA: C14H15N3O2Cl2 INCHIKEY: DWRKFAJEBUWTQM-UHFFFAOYSA-N -INCHI: SMILES: CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Etaconazole RETENTION_TIME: 6.802904 PRECURSOR_MZ: 328.0626 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 10 122.99965 480348.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" @@ -5477,18 +5057,15 @@ SPECTRUMTYPE: Centroid FORMULA: C11H19N3O INCHIKEY: BBXXLROWFHWFQY-UHFFFAOYSA-N -INCHI: SMILES: CCCCc1c(O)nc(=NCC)[nH]c1C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Ethirimol RETENTION_TIME: 2.246086 PRECURSOR_MZ: 210.1608 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 32 93.07027 325229.0 "Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True" @@ -5529,18 +5106,15 @@ SPECTRUMTYPE: Centroid FORMULA: C14H17N3OCl2 INCHIKEY: STMIIPIFODONDC-AWEZNQCLSA-N -INCHI: SMILES: CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Hexaconazole RETENTION_TIME: 6.793731 PRECURSOR_MZ: 314.0833 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 16 115.05463 149487.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" @@ -5565,18 +5139,15 @@ SPECTRUMTYPE: Centroid FORMULA: C18H24N3OCl INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N -INCHI: SMILES: CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Ipconazole RETENTION_TIME: 7.112235 PRECURSOR_MZ: 334.1694 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 18 89.03882 79221.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" @@ -5603,18 +5174,15 @@ SPECTRUMTYPE: Centroid FORMULA: C17H22N3OCl INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N -INCHI: SMILES: OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Metconazole RETENTION_TIME: 7.017605 PRECURSOR_MZ: 320.1538 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 13 95.08585 468079.0 "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True" @@ -5636,18 +5204,15 @@ SPECTRUMTYPE: Centroid FORMULA: C17H12N2OClF INCHIKEY: SAPGTCDSBGMXCD-KRWDZBQOSA-N -INCHI: SMILES: Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Nuarimol RETENTION_TIME: 6.452959 PRECURSOR_MZ: 315.0705 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 59 113.03991 15277.0 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO" @@ -5715,18 +5280,15 @@ SPECTRUMTYPE: Centroid FORMULA: C15H20N3OCl INCHIKEY: RMOGWMIKYWRTKW-UONOGXRCSA-N -INCHI: SMILES: OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Paclobutrazol RETENTION_TIME: 6.358851 PRECURSOR_MZ: 294.1362 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 87.0807 394679.0 "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True" @@ -5757,18 +5319,15 @@ SPECTRUMTYPE: Centroid FORMULA: C13H15N3Cl2 INCHIKEY: WKBPZYKAUNRMKP-JTQLQIEISA-N -INCHI: SMILES: CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Penconazole RETENTION_TIME: 6.747501 PRECURSOR_MZ: 284.0724 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 102.04659 746383.0 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" @@ -5782,18 +5341,15 @@ SPECTRUMTYPE: Centroid FORMULA: C15H17N3O2Cl2 INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N -INCHI: SMILES: CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Propiconazole RETENTION_TIME: 6.999194 PRECURSOR_MZ: 342.0777 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 122.99965 303053.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" @@ -5807,18 +5363,15 @@ SPECTRUMTYPE: Centroid FORMULA: C16H22N3OCl INCHIKEY: PXMNMQRDXWABCY-INIZCTEOSA-N -INCHI: SMILES: Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Tebuconazole RETENTION_TIME: 6.933391 PRECURSOR_MZ: 308.1532 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 89.03882 78455.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" @@ -5842,18 +5395,15 @@ SPECTRUMTYPE: Centroid FORMULA: C13H11N3OCl2F4 INCHIKEY: LQDARGUHUSPFNL-QMMMGPOBSA-N -INCHI: SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Tetraconazole RETENTION_TIME: 6.434036 PRECURSOR_MZ: 372.0302 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 6 115.05463 210733.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" @@ -5868,18 +5418,15 @@ SPECTRUMTYPE: Centroid FORMULA: C15H15N3OClF3 INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N -INCHI: SMILES: CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Triflumizole RETENTION_TIME: 6.821252 PRECURSOR_MZ: 346.094 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 2 278.05542 29552484.0 "Theoretical m/z 278.055408, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=CCOCCC, Annotation [C12H13ClF3NO-H]+, Rule of HR True" @@ -5890,18 +5437,15 @@ SPECTRUMTYPE: Centroid FORMULA: C17H20N3OCl INCHIKEY: PPDBOQMNKNNODG-QGZVFWFLSA-N -INCHI: SMILES: OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Triticonazole RETENTION_TIME: 6.793731 PRECURSOR_MZ: 318.1369 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 59 89.03882 57349.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" @@ -5969,18 +5513,15 @@ SPECTRUMTYPE: Centroid FORMULA: C43H69NO10 INCHIKEY: KWVYSEWJJXXTEZ-GDMNSMANSA-N -INCHI: SMILES: CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Spinetoram L RETENTION_TIME: 6.970665 PRECURSOR_MZ: 760.5021 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 21 85.06505 76410.0 "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True" @@ -6010,18 +5551,15 @@ SPECTRUMTYPE: Centroid FORMULA: C49H75NO13 INCHIKEY: GCKZANITAMOIAR-XWVCPFKXSA-N -INCHI: SMILES: CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Emamectin benzoate RETENTION_TIME: 6.999389 PRECURSOR_MZ: 886.5328 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 11 95.04928 292923.0 "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True" @@ -6041,18 +5579,15 @@ SPECTRUMTYPE: Centroid FORMULA: C20H33NO INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N -INCHI: SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Fenpropimorph RETENTION_TIME: 4.613603 PRECURSOR_MZ: 304.2642 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 14 91.05441 1025363.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" @@ -6075,18 +5610,15 @@ SPECTRUMTYPE: Centroid FORMULA: C21H24O4Cl2 INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N -INCHI: SMILES: CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Spirodiclofen RETENTION_TIME: 7.279784 PRECURSOR_MZ: 411.1127 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 313.03357 548684.0 @@ -6098,18 +5630,15 @@ SPECTRUMTYPE: Centroid FORMULA: C41H65NO10 INCHIKEY: SRJQTHAZUNRMPR-SFGMUSMWSA-N -INCHI: SMILES: CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Spinosad RETENTION_TIME: 6.884336 PRECURSOR_MZ: 732.4695 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 24 85.06505 290872.0 "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True" @@ -6142,18 +5671,15 @@ SPECTRUMTYPE: Centroid FORMULA: C21H27NO5 INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N -INCHI: SMILES: CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Spirotetramat RETENTION_TIME: 6.637813 PRECURSOR_MZ: 374.1972 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 25 117.07031 3145654.0 "Theoretical m/z 117.069879, Mass diff 0 (3.68 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-3H]+, Rule of HR True" @@ -6187,18 +5713,15 @@ SPECTRUMTYPE: Centroid FORMULA: C42H69NO10 INCHIKEY: GOENIMGKWNZVDA-RWGFPKGXSA-N -INCHI: SMILES: CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Spinetoram J RETENTION_TIME: 6.875065 PRECURSOR_MZ: 748.4996 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 19 87.04429 367892.0 "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True" @@ -6226,18 +5749,15 @@ SPECTRUMTYPE: Centroid FORMULA: C25H24N4F6 INCHIKEY: IQVNEKKDSLOHHK-UHFFFAOYSA-N -INCHI: SMILES: CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Hydramethylnon RETENTION_TIME: 6.67979 PRECURSOR_MZ: 495.1986 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 48 86.09703 592073.0 "Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N" @@ -6294,18 +5814,15 @@ SPECTRUMTYPE: Centroid FORMULA: C11H16N2O2 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N -INCHI: SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Aminocarb_1 RETENTION_TIME: 0.8035756 PRECURSOR_MZ: 209.129 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 120.05733 176701.0 "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False" @@ -6319,18 +5836,15 @@ SPECTRUMTYPE: Centroid FORMULA: C11H16N2O2 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N -INCHI: SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Aminocarb_2 RETENTION_TIME: 1.13997 PRECURSOR_MZ: 209.129 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 120.05733 247123.0 "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False" @@ -6344,18 +5858,15 @@ SPECTRUMTYPE: Centroid FORMULA: C9H20N2O2 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N -INCHI: SMILES: CCCOC(=NCCCN(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Propamocarb_1 RETENTION_TIME: 0.7535679 PRECURSOR_MZ: 189.1603 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 2 86.0966 201548.0 "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True" @@ -6366,18 +5877,15 @@ SPECTRUMTYPE: Centroid FORMULA: C9H20N2O2 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N -INCHI: SMILES: CCCOC(=NCCCN(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Propamocarb_2 RETENTION_TIME: 1.081971 PRECURSOR_MZ: 189.1603 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 2 86.0966 107829.0 "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True" @@ -6388,18 +5896,15 @@ SPECTRUMTYPE: Centroid FORMULA: C11H15N3O2 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N -INCHI: SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Formetanate_1 RETENTION_TIME: 0.7730471 PRECURSOR_MZ: 222.1239 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 13 93.03365 1796.0 "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" @@ -6421,18 +5926,15 @@ SPECTRUMTYPE: Centroid FORMULA: C11H15N3O2 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N -INCHI: SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Formetanate_2 RETENTION_TIME: 1.13043 PRECURSOR_MZ: 222.1239 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 91.05441 6330.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" @@ -6456,18 +5958,15 @@ SPECTRUMTYPE: Centroid FORMULA: C12H18N2O2 INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N -INCHI: SMILES: CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Mexacarbate RETENTION_TIME: 1.682191 PRECURSOR_MZ: 223.1443 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 134.07283 2632951.0 "Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False" @@ -6481,18 +5980,15 @@ SPECTRUMTYPE: Centroid FORMULA: C19H21N2OCl INCHIKEY: OGYFATSSENRIKG-UHFFFAOYSA-N -INCHI: SMILES: Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Monceren RETENTION_TIME: 7.14553 PRECURSOR_MZ: 329.1426 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 89.03881 550831.0 "Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" @@ -6506,18 +6002,15 @@ SPECTRUMTYPE: Centroid FORMULA: C16H16N2O4 INCHIKEY: WZJZMXBKUWKXTQ-UHFFFAOYSA-N -INCHI: SMILES: CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Desmedipham RETENTION_TIME: 6.430396 PRECURSOR_MZ: 301.1192 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 136.03947 1773399.0 "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True" @@ -6529,18 +6022,15 @@ SPECTRUMTYPE: Centroid FORMULA: C16H16N2O4 INCHIKEY: IDOWTHOLJBTAFI-UHFFFAOYSA-N -INCHI: SMILES: COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMMENT: COMPOUND_NAME: Phenmedipham RETENTION_TIME: 6.570995 PRECURSOR_MZ: 301.1185 ADDUCT: [M+H]+ -COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 2 136.03947 2596929.0 "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True"
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/fingerprints/cosine.json Tue Jun 27 14:29:16 2023 +0000 @@ -0,0 +1,1 @@ +{"__Scores__": true, "is_symmetric": false, "references": [{"scannumber": "1161", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C4H10NO3PS", "inchikey": "YASYVMFAVPKPKE-SECBINFHSA-N", "smiles": "COP(=O)(N=C(O)C)SC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "num_peaks": "16", "compound_name": "Acephate", "retention_time": 1.232997, "precursor_mz": 184.0194, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.09368, 1128.0], [93.11512, 1241.0], [95.10279, 1118.0], [101.31465, 1152.0], [102.90688, 1322.0], [103.98039, 1201.0], [112.01607, 12289.0], [112.99994, 38027.0], [115.00399, 1634.0], [124.98121, 922.0], [128.97701, 9208.0], [132.57193, 1350.0], [135.84808, 1428.0], [142.99275, 16419.0], [147.94205, 1750.0], [173.5094, 2353.0]]}, {"scannumber": "2257", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H11NO2", "inchikey": "CVXBEEMKQHEXEN-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cccc2c1cccc2)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"145.06491": "Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True"}, "num_peaks": "1", "compound_name": "Carbaryl", "retention_time": 5.259445, "precursor_mz": 202.0863, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[145.06491, 1326147.0]]}, {"scannumber": "1516", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H16NO5P", "inchikey": "VEENJGZXVHKXNB-UHFFFAOYSA-N", "smiles": "COP(=O)(OC(=CC(=O)N(C)C)C)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"112.07591": "Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True", "193.02605": "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True", "238.08437": "Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Dicrotophos", "retention_time": 2.025499, "precursor_mz": 238.0844, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[112.074, 102027.0], [112.07591, 9070987.0], [127.01563, 3230337.0], [193.02605, 7897744.0], [238.08437, 2973124.0]]}, {"scannumber": "1865", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C5H12NO3PS2", "inchikey": "MCWXGJITAZMZEV-UHFFFAOYSA-N", "smiles": "CN=C(CSP(=S)(OC)OC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"88.0219": "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True", "124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True", "142.99275": "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS", "156.95422": "Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True", "170.97": "Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True", "197.98123": "Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True", "198.96501": "Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2", "230.00722": "Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Dimethoate", "retention_time": 2.866696, "precursor_mz": 230.0072, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[88.0219, 548446.0], [124.98233, 183861.0], [142.99275, 722053.0], [156.95422, 80792.0], [170.97, 1426256.0], [197.98123, 240915.0], [198.96501, 5415933.0], [230.00722, 497851.0]]}, {"scannumber": "3852", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H22NO4Cl", "inchikey": "QNBTYORWCCMPQP-UHFFFAOYSA-N", "smiles": "COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"114.05532": "Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True", "125.01571": "Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "138.99484": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "155.0705": "Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3", "165.05519": "Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3", "195.08057": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "215.0262": "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO", "223.07544": "Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False", "227.02576": "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO", "229.04225": "Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True", "235.07555": "Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False", "238.09914": "Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True", "243.02142": "Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2", "257.03726": "Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True", "266.0943": "Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False", "273.06772": "Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True", "301.06311": "Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Dimethomorph", "retention_time": 7.060486, "precursor_mz": 388.1316, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[114.05532, 468862.0], [125.01571, 886745.0], [138.99484, 4138370.0], [155.0705, 425164.0], [165.05519, 15513399.0], [165.06543, 350695.0], [195.08057, 386226.0], [215.0262, 490061.0], [223.07544, 702025.0], [227.02576, 230514.0], [229.04225, 216308.0], [235.07555, 241142.0], [238.09914, 1323577.0], [242.04929, 2449236.0], [243.02142, 891584.0], [257.03726, 578874.0], [258.04443, 3232295.0], [266.0943, 358273.0], [270.04492, 608851.0], [273.06772, 3866006.0], [286.03912, 483547.0], [301.06311, 4060551.0]]}], "queries": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.062": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06982": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.0775": "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 1751846.0], [178.0775, 13724432.0], [179.08078, 2250119.0], [180.08412, 138203.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03077": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02297": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06204": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06984": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07754": "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02299": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "87.02298": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03079": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03863": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "176.06194": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07756": "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], [101.03863, 381288.0], [150.04642, 86059.0], [174.04634, 246963.0], [176.06194, 141676.0], [198.0464, 244370.0], [199.05429, 285767.0], [200.06207, 1958890.0], [201.06982, 1103710.0], [202.07756, 8104188.0], [203.08084, 1377015.0], [204.08421, 98067.0], [219.08043, 186623.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"87.02299": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.0308": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03864": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07759": "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"88.03077": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "101.03861": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06976": "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True", "176.06192": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "189.06972": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06986": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "213.06973": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.08548": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "227.08588": "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11", "230.10886": "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[88.03077, 233962.0], [101.03861, 353544.0], [113.03854, 437845.0], [115.05423, 690291.0], [128.062, 293046.0], [151.05412, 266397.0], [152.06195, 961184.0], [153.06976, 409346.0], [176.06192, 232793.0], [189.06972, 408734.0], [200.0619, 342984.0], [201.06986, 238974.0], [202.07758, 1292332.0], [203.08093, 374439.0], [213.06973, 256631.0], [215.08548, 1220866.0], [216.08881, 217320.0], [224.062, 181393.0], [226.07771, 1503774.0], [227.08588, 1198323.0], [228.09344, 2885510.0], [229.10123, 1791323.0], [230.10886, 17890056.0], [231.11214, 3536976.0], [232.11542, 320231.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "163.05408": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05406": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06969": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06973": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "233.04245": "Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S", "234.04965": "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False"}, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"163.05414": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05412": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06975": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "211.05426": "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7", "213.0699": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.0855": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "216.09326": "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}], "n_row": 5, "n_col": 7, "row": [0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4], "col": [0, 1, 2, 3, 4, 5, 6, 0, 1, 2, 3, 4, 5, 6, 0, 1, 2, 3, 4, 5, 6, 0, 1, 2, 3, 4, 5, 6, 0, 1, 2, 3, 4, 5, 6], "data": [[0.0563436169819011], [0.05741692517632146], [0.1213570784945665], [0.0563436169819011], [0.06510467359823571], [0.06311869632330808], [0.161218884399274], [0.4023956421624664], [0.4011466400553764], [0.27508612307793867], [0.4023956421624664], [0.1549884934836848], [0.27137377914817884], [0.2569780843750233], [0.08328129877731794], [0.08486775178136235], [0.14708952027694389], [0.08328129877731794], [0.07698478818604926], [0.12056651728064088], [0.1588647043434069], [0.06928995160692483], [0.07060987881136029], [0.11939348655940786], [0.06928995160692483], [0.09912695235553014], [0.09724046213130343], [0.14728100877622677], [0.16031154731160938], [0.1520987974102627], [0.22384378823632398], [0.16031154731160938], [0.13626771391646142], [0.2000718754617515], [0.36485712884822324]], "dtype": [["FingerprintSimilarity_cosine", "<f8"]]} \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/fingerprints/dice.json Tue Jun 27 14:29:16 2023 +0000 @@ -0,0 +1,1 @@ +{"__Scores__": true, "is_symmetric": false, "references": [{"scannumber": "1161", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C4H10NO3PS", "inchikey": "YASYVMFAVPKPKE-SECBINFHSA-N", "smiles": "COP(=O)(N=C(O)C)SC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "num_peaks": "16", "compound_name": "Acephate", "retention_time": 1.232997, "precursor_mz": 184.0194, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.09368, 1128.0], [93.11512, 1241.0], [95.10279, 1118.0], [101.31465, 1152.0], [102.90688, 1322.0], [103.98039, 1201.0], [112.01607, 12289.0], [112.99994, 38027.0], [115.00399, 1634.0], [124.98121, 922.0], [128.97701, 9208.0], [132.57193, 1350.0], [135.84808, 1428.0], [142.99275, 16419.0], [147.94205, 1750.0], [173.5094, 2353.0]]}, {"scannumber": "2257", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H11NO2", "inchikey": "CVXBEEMKQHEXEN-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cccc2c1cccc2)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"145.06491": "Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True"}, "num_peaks": "1", "compound_name": "Carbaryl", "retention_time": 5.259445, "precursor_mz": 202.0863, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[145.06491, 1326147.0]]}, {"scannumber": "1516", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H16NO5P", "inchikey": "VEENJGZXVHKXNB-UHFFFAOYSA-N", "smiles": "COP(=O)(OC(=CC(=O)N(C)C)C)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"112.07591": "Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True", "193.02605": "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True", "238.08437": "Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Dicrotophos", "retention_time": 2.025499, "precursor_mz": 238.0844, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[112.074, 102027.0], [112.07591, 9070987.0], [127.01563, 3230337.0], [193.02605, 7897744.0], [238.08437, 2973124.0]]}, {"scannumber": "1865", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C5H12NO3PS2", "inchikey": "MCWXGJITAZMZEV-UHFFFAOYSA-N", "smiles": "CN=C(CSP(=S)(OC)OC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"88.0219": "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True", "124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True", "142.99275": "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS", "156.95422": "Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True", "170.97": "Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True", "197.98123": "Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True", "198.96501": "Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2", "230.00722": "Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Dimethoate", "retention_time": 2.866696, "precursor_mz": 230.0072, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[88.0219, 548446.0], [124.98233, 183861.0], [142.99275, 722053.0], [156.95422, 80792.0], [170.97, 1426256.0], [197.98123, 240915.0], [198.96501, 5415933.0], [230.00722, 497851.0]]}, {"scannumber": "3852", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H22NO4Cl", "inchikey": "QNBTYORWCCMPQP-UHFFFAOYSA-N", "smiles": "COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"114.05532": "Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True", "125.01571": "Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "138.99484": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "155.0705": "Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3", "165.05519": "Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3", "195.08057": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "215.0262": "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO", "223.07544": "Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False", "227.02576": "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO", "229.04225": "Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True", "235.07555": "Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False", "238.09914": "Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True", "243.02142": "Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2", "257.03726": "Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True", "266.0943": "Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False", "273.06772": "Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True", "301.06311": "Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Dimethomorph", "retention_time": 7.060486, "precursor_mz": 388.1316, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[114.05532, 468862.0], [125.01571, 886745.0], [138.99484, 4138370.0], [155.0705, 425164.0], [165.05519, 15513399.0], [165.06543, 350695.0], [195.08057, 386226.0], [215.0262, 490061.0], [223.07544, 702025.0], [227.02576, 230514.0], [229.04225, 216308.0], [235.07555, 241142.0], [238.09914, 1323577.0], [242.04929, 2449236.0], [243.02142, 891584.0], [257.03726, 578874.0], [258.04443, 3232295.0], [266.0943, 358273.0], [270.04492, 608851.0], [273.06772, 3866006.0], [286.03912, 483547.0], [301.06311, 4060551.0]]}], "queries": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.062": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06982": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.0775": "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 1751846.0], [178.0775, 13724432.0], [179.08078, 2250119.0], [180.08412, 138203.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03077": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02297": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06204": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06984": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07754": "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02299": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "87.02298": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03079": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03863": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "176.06194": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07756": "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], [101.03863, 381288.0], [150.04642, 86059.0], [174.04634, 246963.0], [176.06194, 141676.0], [198.0464, 244370.0], [199.05429, 285767.0], [200.06207, 1958890.0], [201.06982, 1103710.0], [202.07756, 8104188.0], [203.08084, 1377015.0], [204.08421, 98067.0], [219.08043, 186623.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"87.02299": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.0308": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03864": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07759": "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"88.03077": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "101.03861": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06976": "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True", "176.06192": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "189.06972": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06986": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "213.06973": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.08548": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "227.08588": "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11", "230.10886": "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[88.03077, 233962.0], [101.03861, 353544.0], [113.03854, 437845.0], [115.05423, 690291.0], [128.062, 293046.0], [151.05412, 266397.0], [152.06195, 961184.0], [153.06976, 409346.0], [176.06192, 232793.0], [189.06972, 408734.0], [200.0619, 342984.0], [201.06986, 238974.0], [202.07758, 1292332.0], [203.08093, 374439.0], [213.06973, 256631.0], [215.08548, 1220866.0], [216.08881, 217320.0], [224.062, 181393.0], [226.07771, 1503774.0], [227.08588, 1198323.0], [228.09344, 2885510.0], [229.10123, 1791323.0], [230.10886, 17890056.0], [231.11214, 3536976.0], [232.11542, 320231.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "163.05408": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05406": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06969": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06973": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "233.04245": "Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S", "234.04965": "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False"}, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"163.05414": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05412": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06975": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "211.05426": "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7", "213.0699": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.0855": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "216.09326": "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}], "n_row": 5, "n_col": 7, "row": [0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4], "col": [0, 1, 2, 3, 4, 5, 6, 0, 1, 2, 3, 4, 5, 6, 0, 1, 2, 3, 4, 5, 6, 0, 1, 2, 3, 4, 5, 6, 0, 1, 2, 3, 4, 5, 6], "data": [[0.045454545454545456], [0.04580152671755725], [0.11976047904191617], [0.045454545454545456], [0.059800664451827246], [0.06310679611650485], [0.1549053356282272], [0.3108108108108108], [0.30612244897959184], [0.27392120075046905], [0.3108108108108108], [0.13813813813813813], [0.2702702702702703], [0.25122349102773245], [0.06230529595015576], [0.06269592476489028], [0.14695340501792115], [0.06230529595015576], [0.0670391061452514], [0.11940298507462686], [0.15673981191222572], [0.05761316872427984], [0.058091286307053944], [0.11666666666666667], [0.05761316872427984], [0.09285714285714286], [0.09718670076726342], [0.1392857142857143], [0.08787878787878788], [0.08206686930091185], [0.20958751393534003], [0.08787878787878788], [0.09182209469153516], [0.17326732673267325], [0.3541453428863869]], "dtype": [["FingerprintSimilarity_dice", "<f8"]]} \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/fingerprints/jaccard_scores.json Tue Jun 27 14:29:16 2023 +0000 @@ -0,0 +1,1 @@ +{"__Scores__": true, "is_symmetric": false, "references": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 1751846.0], [178.0775, 13724432.0], [179.08078, 2250119.0], [180.08412, 138203.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/formatter/fill2_formatted.tsv Tue Jun 27 14:29:16 2023 +0000 @@ -0,0 +1,8 @@ +query reference CosineGreedy_score CosineGreedy_matches MetadataMatch_MetadataMatch +C001 C001 0.9999999999999994 160 1.0 +C002 C001 0.009949950543146832 45 1.0 +C001 C002 0.009949950543146832 45 1.0 +C002 C002 1.0 154 1.0 +C003 C002 0.051811021915120416 49 1.0 +C002 C003 0.051811021915120416 49 1.0 +C003 C003 1.0000000000000002 135 1.0
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/formatter/fill2_trunc_scores_with_metadata_match.json Tue Jun 27 14:29:16 2023 +0000 @@ -0,0 +1,1 @@ +{"__Scores__": true, "is_symmetric": false, "references": [{"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "160", "compound_name": "C001", "retention_time": 268.99, "retention_index": 1800.989583, "peaks_json": [[72.0389617714179, 56416115.0], [76.0256553376053, 49220925.0], [76.0295086554853, 17884882.0], [77.0053275563467, 26589154.0], [83.0127800769552, 72764369.0], [83.031134902227, 10179311.0], [86.7773291870617, 23734479.0], [87.0624748029292, 7498889.0], [93.7759098981009, 12284319.0], [97.0468722156908, 49324192.0], [99.0260406168298, 118701269.0], [103.002983736029, 18397693.0], [106.894754414816, 8004841.0], [111.007632749245, 107433124.0], [117.018501739727, 52467543.0], [131.034273710906, 359133132.0], [133.013526291087, 493499083.0], [133.031172492717, 17650343.0], [135.01033343891, 29110842.0], 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--- a/test-data/formatter/test2_threshold_formatting.tsv Thu May 25 09:06:20 2023 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,21 +0,0 @@ -query reference matches score -C038 Temephos 3 0.4479813614745304 -C041 Tebuthiuron 3 0.8149016029858368 -C029 Tebuthiuron 4 0.7578160314442438 -C022 Tebuthiuron 5 0.5445755137228012 -C039 Chloroxuron 5 0.7904224091921885 -C005 Forchlorfenuron 3 0.4718886768467089 -C034 Fenuron 4 0.4133963957082293 -C029 Ametryn 5 0.42431125511334006 -C041 Dimoxystrobin 5 0.8072997046898676 -C029 Dimoxystrobin 4 0.7523284529176055 -C015 Dimoxystrobin 4 0.42066129038267897 -C022 Dimoxystrobin 3 0.41284063372275814 -C005 Dinotefuran 4 0.48748010990419266 -C034 Tebufenpyrad 6 0.49374627461317955 -C120 Tebufenpyrad 4 0.40579598696856434 -C010 Mefenacet 4 0.43004982863660707 -C029 Simetryn 4 0.43277920021386995 -C001 Sulfentrazone 18 0.5628769859493975 -C025 Fuberidazole 6 0.52564792144262 -C002 Fuberidazole 10 0.42228986210263
--- a/test-data/formatter/test2_topk_formatting.tsv Thu May 25 09:06:20 2023 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,154 +0,0 @@ -query reference matches score -C001 Sulfentrazone 18 0.5628769859493975 -C001 Dimethomorph 13 0.21123947571230445 -C001 Fenpropimorph 3 0.1724402539509388 -C002 Fuberidazole 10 0.42228986210263 -C002 Triflumuron 6 0.18301808160264693 -C002 Metribuzin 34 0.15483736628225514 -C003 Dinotefuran 7 0.36371270405069533 -C003 Forchlorfenuron 6 0.2900844630219365 -C003 Fuberidazole 9 0.2402739206276594 -C004 Boscalid 14 0.21701029457716275 -C004 Chloroxuron 11 0.15146088555482382 -C004 Fenarimol 15 0.1512102787330488 -C005 Dinotefuran 4 0.48748010990419266 -C005 Forchlorfenuron 3 0.4718886768467089 -C005 Triadimefon 11 0.25350626006111326 -C006 Propamocarb_1 1 0.04514131624669475 -C006 Propamocarb_2 1 0.04513568618897746 -C006 Thidiazuron 2 0.04361907635713056 -C007 Thiamethoxam 3 0.10069871056874392 -C007 Carfentrazone ethyl 21 0.058073633733907754 -C007 Azoxystrobin 15 0.04162201690293011 -C008 Nuarimol 19 0.24001108056690446 -C008 Carfentrazone ethyl 16 0.20226312595456533 -C008 Mepanipyrim 24 0.14228820913983994 -C009 Prometon_1 6 0.12091917830942694 -C009 Terbumeton_1 6 0.12091917830942694 -C009 Secbumeton_1 6 0.12091917830942694 -C010 Mefenacet 4 0.43004982863660707 -C010 Formetanate_2 5 0.29457761231941254 -C010 Formetanate_1 5 0.2905090298183795 -C011 Rotenone 16 0.120259993042822 -C011 Fluoxastrobin 15 0.061285197294993043 -C011 Diniconazole 11 0.05699612472380787 -C012 Mandipropamid 1 0.13126222394516718 -C012 Rotenone 8 0.0903130722741197 -C012 Boscalid 2 0.0729005850693225 -C013 Nuarimol 7 0.3025283295712756 -C013 Mepanipyrim 15 0.15526164028147613 -C013 Spirodiclofen 1 0.106955576332115 -C014 Fenarimol 8 0.32179033663818823 -C014 Diniconazole 15 0.15092951638007948 -C014 Triticonazole 11 0.14093053319713594 -C015 Tebuthiuron 2 0.42543841896130863 -C015 Dimoxystrobin 4 0.42066129038267897 -C015 Fenoxycarb 1 0.39730936680367507 -C016 Metaflumizone 7 0.1623382878576429 -C016 Tebufenpyrad 5 0.11500039861447153 -C016 Oxadixyl 3 0.08380136073062606 -C017 Diuron 1 0.40599269142482014 -C017 Neburon 1 0.37730332574966885 -C017 Metalaxyl 2 0.35998019446636254 -C018 Imidacloprid 5 0.38696080636127844 -C018 Diethofencarb 1 0.23518926887912128 -C018 Cyprodinil 5 0.22889204773489977 -C019 Dimethomorph 2 0.1531086374240407 -C019 Methabenzthiazuron 2 0.12163052809382871 -C019 Difenoconazole 3 0.11921837741737686 -C020 Metaflumizone 1 0.23108904445185505 -C020 Pyraclostrobin 2 0.1156909160450248 -C020 Flufenacet 1 0.09961048597871851 -C021 Fluoxastrobin 14 0.19390172961614233 -C021 Fenarimol 11 0.10371603681379983 -C021 Diniconazole 6 0.08088792564439248 -C022 Tebuthiuron 5 0.5445755137228012 -C022 Spiroxamine_2 1 0.5411902751987046 -C022 Spiroxamine_1 1 0.5316646078580738 -C023 Imidacloprid 3 0.14836980800858451 -C023 Mandipropamid 1 0.11566173860759153 -C023 3-Hydroxycarbofuran 1 0.11552221933479846 -C024 Flonicamid 4 0.21759028714740403 -C024 Imidacloprid 5 0.17807908901049269 -C024 Thiabendazole 1 0.11784109029164849 -C025 Fuberidazole 6 0.52564792144262 -C025 Thiamethoxam 2 0.43521398714077664 -C025 Dinotefuran 5 0.2544714861099532 -C026 Acibenzolar-S-methyl 1 0.27294451049290036 -C026 Ethofumesate 2 0.243921969041657 -C026 Tricyclazole 1 0.21870788794062254 -C027 Aminocarb_2 1 0.14452637381616495 -C027 Aminocarb_1 1 0.14452459002891235 -C027 Pyriproxyfen 1 0.143443143210623 -C028 Nuarimol 7 0.09525157976370839 -C028 Hydramethylnon 7 0.07386760517124663 -C028 Mevinphos 2 0.05351024774800468 -C029 Tebuthiuron 4 0.7578160314442438 -C029 Dimoxystrobin 4 0.7523284529176055 -C029 Fenoxycarb 2 0.7362883237809213 -C030 Fluoxastrobin 5 0.024671788239558207 -C030 Azoxystrobin 3 0.00805772872563839 -C030 Imazalil 1 0.006118222556281094 -C031 Thiabendazole 3 0.32542772940407816 -C031 Indoxacarb 3 0.11181300878614284 -C031 Fenpyroximate 11 0.09496750784008315 -C032 Chloroxuron 3 0.23099832140782792 -C032 Metaflumizone 4 0.15811807538527828 -C032 Clothianidin 3 0.15597953103591186 -C033 Triflumizole 1 0.12293170145864117 -C033 Fenoxycarb 1 0.03427456690960066 -C033 Hydramethylnon 4 0.02714227769520051 -C034 Tebufenpyrad 6 0.49374627461317955 -C034 Fenuron 4 0.4133963957082293 -C034 Carbaryl 1 0.3632254452201241 -C035 Fenarimol 7 0.09384407157367812 -C035 Diniconazole 3 0.0769387737847929 -C035 Furalaxyl 1 0.06844880759579586 -C036 Temephos 1 0.18474730701395245 -C036 Boscalid 2 0.1555080166548933 -C036 Difenoconazole 1 0.12573965018277433 -C037 Spiroxamine_1 1 0.17748544814941167 -C037 Spiroxamine_2 1 0.17459305075844642 -C037 Prometon_2 2 0.13300447820659206 -C038 Temephos 3 0.4479813614745304 -C038 Cyprodinil 11 0.38945132482337325 -C038 Tebufenpyrad 1 0.3230268544205335 -C039 Chloroxuron 5 0.7904224091921885 -C039 Metaflumizone 4 0.20495514559344025 -C039 Indoxacarb 4 0.06499320980489846 -C040 Nuarimol 7 0.3282707805775684 -C040 Hydramethylnon 8 0.2348918036086256 -C040 Dimoxystrobin 3 0.16614009139106203 -C041 Tebuthiuron 3 0.8149016029858368 -C041 Dimoxystrobin 5 0.8072997046898676 -C041 Fenoxycarb 1 0.7659786346098226 -C042 Fuberidazole 2 0.5857766323253869 -C042 Tebuthiuron 2 0.21955707467985677 -C042 Fenoxycarb 1 0.20659543701873473 -C043 Boscalid 2 0.06825376275669572 -C043 Pyrimethanil 3 0.057216918628908514 -C043 Dicrotophos 1 0.03384456583647226 -C045 Boscalid 3 0.1957440269836893 -C045 Carfentrazone ethyl 12 0.18490605424898302 -C045 Fipronil 8 0.15156444609388484 -C046 Nuarimol 4 0.3305281148374125 -C046 Methiocarb 1 0.15050994460485362 -C046 Clothianidin 2 0.1485039064562506 -C047 Methamidophos 2 0.13774763771211443 -C047 Ethirimol 3 0.1034867151296582 -C047 Dicrotophos 1 0.09639598176270271 -C048 Methoprotryne 1 0.15549799127470398 -C048 Prometon_2 1 0.10192628653945639 -C048 Terbumeton_2 1 0.10192628653945639 -C050 Propamocarb_1 1 0.995253153453804 -C050 Propamocarb_2 1 0.9951290247583393 -C050 Thidiazuron 2 0.9615972463125247 -C069 Metalaxyl 10 0.35854283629234446 -C069 Diuron 1 0.29921097365528254 -C069 Neburon 2 0.2796612168022523 -C106 Ethiofencarb 1 0.09746429231898772 -C106 Chlortoluron 1 0.05338627217152306 -C106 Ethirimol 2 0.04411148813226952 -C120 Tebufenpyrad 4 0.40579598696856434 -C120 Fenamidone 2 0.206943065684131 -C120 Isoproturon 6 0.15000239728413484
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/formatter/test4_formatted.tsv Tue Jun 27 14:29:16 2023 +0000 @@ -0,0 +1,11916 @@ +query reference NeutralLossesCosine_score NeutralLossesCosine_matches +Perylene Perylene 1.0 16 +Phenanthrene Perylene 0.7594055481290253 6 +Anthracene Perylene 0.7816811045895042 6 +Acenaphthene Perylene 0.5690164471890379 5 +Fluoranthene Perylene 0.8546237198996057 7 +Pyrene Perylene 0.8185192159559384 5 +para-Terphenyl Perylene 0.7343454316376467 7 +Benzo[b]naphtho[2,1-d]thiophene Perylene 0.6425661177089488 2 +2,3-Benzofluorene Perylene 0.2525670085697937 6 +Benzofluoranthene Perylene 0.8938819006775962 10 +Benzo(k)fluoranthene Perylene 0.985274599682159 13 +Indeno[1,2,3-cd]pyrene Perylene 0.7922540002305708 7 +Dibenzanthracene Perylene 0.8172966984973474 9 +Benzophenone Perylene 0.08849313203633093 3 +4-Methylbenzophenone Perylene 0.0040900408841154 2 +2,6-Dichloro-4-nitroaniline Perylene 0.06076643210788908 4 +1-Methylphenanthrene Perylene 0.42348807105444636 7 +Triclosan Perylene 0.029360869411532375 4 +Drometrizole Perylene 0.0587027706971795 2 +Enzacamene Perylene 0.11863743194394825 7 +2,2',3,4,5,5',6-Heptachlorobiphenyl Perylene 0.001966468710916666 2 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Perylene 0.000764358229746351 1 +beta-Hexachlorocyclohexane Perylene 0.008413733301153947 2 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Perylene 0.0005491770202375849 1 +Lindane Perylene 0.0008209590469777335 1 +delta-Hexachlorocyclohexane Perylene 0.0005388743414914208 1 +epsilon-Hexachlorocyclohexane Perylene 0.0006026403861762904 1 +Pentachlorobenzene Perylene 0.019757127107049986 2 +Hexachlorobenzene Perylene 0.0022473490727107207 1 +2,4'-Dichlorodiphenyldichloroethane Perylene 0.013157945063149563 2 +2,4'-Dichlorodiphenyltrichloroethane Perylene 0.013347565755229026 3 +2,2',4,5,5'-Pentachlorobiphenyl Perylene 0.0003958854222256223 1 +2,2',3,4,4',5'-Hexachlorobiphenyl Perylene 0.0005077696302166955 1 +2,2',4,4',5,5'-Hexachlorobiphenyl Perylene 0.07521910915424485 4 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Perylene 0.0014636617538366383 2 +2,2',5,5'-Tetrachlorobiphenyl Perylene 0.00042116604751712907 1 +2,2',3,4',5-Pentachlorobiphenyl Perylene 0.00072829765065908 1 +2,3,3',4,5,6-Hexachlorobiphenyl Perylene 0.0005346121023576851 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl Perylene 0.0005961644717473801 1 +trans-Prallethrin Perylene 0.0013033208643460548 1 +Fenpropathrin Perylene 0.022271646454031933 2 +Chlorpyrifos oxon Perylene 0.036296460167888005 9 +Transfluthrin Perylene 0.018431113763733808 3 +cis-Cyfluthrin_isomer2 Perylene 0.015875450516702534 2 +trans-Cyfluthrin_Isomer2 Perylene 0.0057284317883735565 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Perylene 0.35713628898895355 2 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Perylene 0.6004738760543434 4 +Estragole Perylene 0.1274354945159494 3 +Benzyl salicylate Perylene 0.0025487592367612172 1 +Eucalyptol Perylene 0.0014044497521836833 1 +Coumarin Perylene 0.06516422811768255 1 +Limonene Perylene 0.00249747607765285 2 +Isomethyl-alpha-ionone Perylene 0.029962167865351642 2 +delta-Iraldeine Perylene 0.010722361197213872 4 +Safrole Perylene 0.0653442903989148 4 +Cashmeran Perylene 0.029760402289703447 5 +Celestolide Perylene 0.00632853603000457 3 +Phantolide Perylene 0.005171685189631448 3 +Thiobencarb Perylene 0.005102702742696307 1 +Isoprocarb Perylene 0.012488960236250022 1 +Linuron Perylene 0.010317618084000975 1 +Metobromuron Perylene 0.007456310296289823 2 +Monolinuron Perylene 0.015775168176517546 3 +Pirimicarb Perylene 0.005765295246724256 1 +Boscalid Perylene 0.00321731217654157 2 +Butafenacil Perylene 0.002533257463670457 1 +Myclobutanil Perylene 0.0015717545649436182 1 +Terbumeton Perylene 0.012379273705355584 5 +Rotenone Perylene 0.0044024783401794935 2 +Enilconazole Perylene 0.002087916382540429 1 +Acibenzolar-S-methyl Perylene 0.003087426600635205 1 +Buprofezin Perylene 0.0016122911027146008 1 +Ethofumesate Perylene 0.002652615111824328 1 +Fenamidone Perylene 0.003528882271834487 1 +Perylene Phenanthrene 0.7594055481290253 6 +Phenanthrene Phenanthrene 1.0 16 +Anthracene Phenanthrene 0.9897142505908239 15 +Acenaphthene Phenanthrene 0.6571229969939844 6 +Fluoranthene Phenanthrene 0.842765111352694 8 +Pyrene Phenanthrene 0.8105658028437482 7 +para-Terphenyl Phenanthrene 0.705729359839171 7 +Benzo[b]naphtho[2,1-d]thiophene Phenanthrene 0.597358886712667 2 +2,3-Benzofluorene Phenanthrene 0.4289963469600869 7 +Benzofluoranthene Phenanthrene 0.7379328461377302 5 +Benzo(k)fluoranthene Phenanthrene 0.7696885070245307 7 +Indeno[1,2,3-cd]pyrene Phenanthrene 0.6580996660569725 6 +Dibenzanthracene Phenanthrene 0.675673376446657 6 +Benzophenone Phenanthrene 0.1720257687022884 3 +4-Methylbenzophenone Phenanthrene 0.017013255636244982 4 +2,4,6-Tribromophenol Phenanthrene 0.005434303132218305 2 +2,6-Dichloro-4-nitroaniline Phenanthrene 0.09388409497296325 4 +1-Methylphenanthrene Phenanthrene 0.5603780388487376 7 +Triclosan Phenanthrene 0.007388780812428837 2 +Drometrizole Phenanthrene 0.11831191754167883 2 +Enzacamene Phenanthrene 0.039529811766389394 8 +2,2',3,4,5,5',6-Heptachlorobiphenyl Phenanthrene 0.0049267974326273915 2 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Phenanthrene 0.0016375028841747708 1 +beta-Hexachlorocyclohexane Phenanthrene 0.06895826640552262 4 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Phenanthrene 0.00019500908263493053 1 +epsilon-Hexachlorocyclohexane Phenanthrene 0.00020276587932742637 1 +Pentachlorobenzene Phenanthrene 0.02157551324501777 2 +Hexachlorobenzene Phenanthrene 0.0015291935133674253 1 +2,4'-Dichlorodiphenyldichloroethane Phenanthrene 0.042599118853282325 3 +2,4'-Dichlorodiphenyltrichloroethane Phenanthrene 0.008773776036596565 2 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Phenanthrene 0.013190131406209626 2 +2,2',4,4',5,5'-Hexachlorobiphenyl Phenanthrene 0.041420121381009554 4 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Phenanthrene 0.0024710004403069264 2 +trans-Prallethrin Phenanthrene 0.0007854377313467713 2 +cis-Tetramethrin Phenanthrene 0.006232702850984442 1 +Fenpropathrin Phenanthrene 0.001293556027963115 1 +Deltamethrin Phenanthrene 0.003951730965826062 2 +Chlorpyrifos oxon Phenanthrene 0.025018614032055155 4 +Transfluthrin Phenanthrene 0.018837077981215172 3 +trans-Allethrin Phenanthrene 0.00022699883064574756 1 +trans-Cypermethrin_isomer1 Phenanthrene 0.0008681319473641794 1 +trans-Cypermethrin_isomer2 Phenanthrene 0.0026133208327934793 1 +cis-Cyfluthrin_isomer2 Phenanthrene 0.015656157447186656 3 +trans-Cyfluthrin_Isomer2 Phenanthrene 0.0009152135399725158 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Phenanthrene 0.3078456928786904 4 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Phenanthrene 0.4893991318739243 6 +Estragole Phenanthrene 0.28560499224390545 3 +Benzyl cinnamate Phenanthrene 0.0022384718688130416 1 +Eucalyptol Phenanthrene 0.0034148154612311833 1 +Coumarin Phenanthrene 0.16687800337764866 2 +Limonene Phenanthrene 0.005787114626351641 2 +Isomethyl-alpha-ionone Phenanthrene 0.00453135373056752 3 +delta-Iraldeine Phenanthrene 0.005219350726824032 2 +Safrole Phenanthrene 0.14311155415314497 4 +Cashmeran Phenanthrene 0.012978254866646147 6 +Celestolide Phenanthrene 0.015617832218151328 5 +Phantolide Phenanthrene 0.0209203473911097 5 +Propham Phenanthrene 0.004599279556903754 1 +Thiobencarb Phenanthrene 0.002339509465907968 1 +Isoprocarb Phenanthrene 0.11963245191431938 2 +Linuron Phenanthrene 0.01008669582871677 5 +Metobromuron Phenanthrene 0.012059246124089654 2 +Monolinuron Phenanthrene 0.018633702411655677 3 +Benalaxyl Phenanthrene 0.007115971263981665 2 +Myclobutanil Phenanthrene 0.0016022159986141514 2 +Picoxystrobin Phenanthrene 0.001676851078442368 1 +Terbumeton Phenanthrene 0.0024903390286440696 1 +Enilconazole Phenanthrene 0.004982128723689303 3 +Acibenzolar-S-methyl Phenanthrene 0.0005761849276703691 1 +Bupirimate Phenanthrene 0.0011408022608690373 2 +Buprofezin Phenanthrene 0.005482078217434605 2 +Carboxin Phenanthrene 0.011701311096170848 3 +Fenamidone Phenanthrene 0.015071423169004209 4 +Perylene Anthracene 0.7816811045895042 6 +Phenanthrene Anthracene 0.9897142505908239 15 +Anthracene Anthracene 1.0 18 +Acenaphthene Anthracene 0.6492561218627029 5 +Fluoranthene Anthracene 0.8664569950584047 9 +Pyrene Anthracene 0.8391141790535431 8 +para-Terphenyl Anthracene 0.7242468553000337 8 +Benzo[b]naphtho[2,1-d]thiophene Anthracene 0.6126696636458994 2 +2,3-Benzofluorene Anthracene 0.40740132853847894 8 +Benzofluoranthene Anthracene 0.7596276160758271 6 +Benzo(k)fluoranthene Anthracene 0.7907205937184091 7 +Indeno[1,2,3-cd]pyrene Anthracene 0.6781352031687041 6 +Dibenzanthracene Anthracene 0.6919973774075341 6 +Benzophenone Anthracene 0.16704372909180293 5 +4-Methylbenzophenone Anthracene 0.02017915603596343 6 +2,4,6-Tribromophenol Anthracene 0.005267937592972814 2 +2,6-Dichloro-4-nitroaniline Anthracene 0.08760997033708308 4 +1-Methylphenanthrene Anthracene 0.5484140145428711 8 +Triclosan Anthracene 0.007482229431345021 3 +Drometrizole Anthracene 0.12415454330411622 3 +Enzacamene Anthracene 0.05166737998125577 10 +2,2',3,4,5,5',6-Heptachlorobiphenyl Anthracene 0.007368791585332407 3 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Anthracene 0.0031568906905926515 2 +beta-Hexachlorocyclohexane Anthracene 0.08229250437871387 6 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Anthracene 0.0002293168248786326 1 +epsilon-Hexachlorocyclohexane Anthracene 0.00023843826663261583 1 +Pentachlorobenzene Anthracene 0.022284451410117118 3 +Hexachlorobenzene Anthracene 0.0052347864331388945 2 +2,4'-Dichlorodiphenyldichloroethane Anthracene 0.06033636526714329 4 +2,4'-Dichlorodiphenyltrichloroethane Anthracene 0.00907128708066628 2 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Anthracene 0.019459932116184065 2 +2,2',4,5,5'-Pentachlorobiphenyl Anthracene 0.0009835337214635588 1 +2,2',3,4,4',5'-Hexachlorobiphenyl Anthracene 0.0012510874458096905 1 +2,2',4,4',5,5'-Hexachlorobiphenyl Anthracene 0.042613612317231646 4 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Anthracene 0.004717500425204223 3 +2,2',5,5'-Tetrachlorobiphenyl Anthracene 0.00037127522110353355 1 +2,2',3,4',5-Pentachlorobiphenyl Anthracene 0.001150149905347515 1 +2,3',4,4',5',6-Hexachlorobiphenyl Anthracene 0.0005523721714964452 1 +2,3,3',4,5,6-Hexachlorobiphenyl Anthracene 0.00037744514143705924 1 +2,3,3',4',5',6-Hexachlorobiphenyl Anthracene 0.00042561943453368406 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl Anthracene 0.0007875245702194445 1 +trans-Prallethrin Anthracene 0.0008118258545226243 2 +cis-Tetramethrin Anthracene 0.008948660090325545 1 +Fenpropathrin Anthracene 0.0018572348913128793 1 +Deltamethrin Anthracene 0.005132154526002422 2 +Chlorpyrifos oxon Anthracene 0.024398037526565143 4 +Transfluthrin Anthracene 0.01871176031725236 3 +trans-Cypermethrin_isomer1 Anthracene 0.0010549407307567284 1 +trans-Cypermethrin_isomer2 Anthracene 0.002524973892800016 1 +cis-Cyfluthrin_isomer2 Anthracene 0.01627220118565047 3 +trans-Cyfluthrin_Isomer2 Anthracene 0.0011121535655823926 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Anthracene 0.32217778463769564 4 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Anthracene 0.5090290644035408 6 +Estragole Anthracene 0.2692668195491772 4 +Benzyl cinnamate Anthracene 0.0023993773533203004 1 +Eucalyptol Anthracene 0.010793886712320786 2 +Coumarin Anthracene 0.17018058175558717 2 +Limonene Anthracene 0.01093670096409236 3 +Isomethyl-alpha-ionone Anthracene 0.0071759990369378475 4 +delta-Iraldeine Anthracene 0.00929187418841471 3 +Safrole Anthracene 0.1374943546662394 6 +Cashmeran Anthracene 0.02351750667529902 8 +Celestolide Anthracene 0.02149724179520257 6 +Phantolide Anthracene 0.029224094052561725 6 +Propham Anthracene 0.009725603617193735 2 +Propoxur Anthracene 0.00047608128260374807 1 +Thiobencarb Anthracene 0.003358972100715945 1 +Isoprocarb Anthracene 0.09949584135612875 2 +Linuron Anthracene 0.02070053140643627 6 +Metobromuron Anthracene 0.025629565676368357 3 +Monolinuron Anthracene 0.03420478498976025 4 +Benalaxyl Anthracene 0.0074967938234605045 2 +Myclobutanil Anthracene 0.001050009674826782 1 +Picoxystrobin Anthracene 0.0017973862252013747 1 +Terbumeton Anthracene 0.004246569245783989 2 +Enilconazole Anthracene 0.004797896560907601 2 +Acibenzolar-S-methyl Anthracene 0.0009425507741683684 1 +Bupirimate Anthracene 0.0013675869390337787 2 +Buprofezin Anthracene 0.00680636360303587 3 +Carboxin Anthracene 0.01239267758228088 3 +Fenamidone Anthracene 0.01752672237557547 4 +Perylene Acenaphthene 0.5690164471890379 5 +Phenanthrene Acenaphthene 0.6571229969939844 6 +Anthracene Acenaphthene 0.6492561218627029 5 +Acenaphthene Acenaphthene 1.0 12 +Fluoranthene Acenaphthene 0.7807637326542152 5 +Pyrene Acenaphthene 0.8079116941248338 5 +para-Terphenyl Acenaphthene 0.6896023066367885 7 +Benzo[b]naphtho[2,1-d]thiophene Acenaphthene 0.5765979751913203 2 +2,3-Benzofluorene Acenaphthene 0.9045858253010164 5 +Benzofluoranthene Acenaphthene 0.37989109052977155 3 +Benzo(k)fluoranthene Acenaphthene 0.5495293435580314 5 +Indeno[1,2,3-cd]pyrene Acenaphthene 0.5622301082803729 5 +Dibenzanthracene Acenaphthene 0.47005731098834536 5 +Benzophenone Acenaphthene 0.39796045561021 3 +4-Methylbenzophenone Acenaphthene 0.017018356257655326 1 +2,6-Dichloro-4-nitroaniline Acenaphthene 0.013014740414810546 3 +1-Methylphenanthrene Acenaphthene 0.889098370995103 5 +Triclosan Acenaphthene 0.015936543674940733 1 +Drometrizole Acenaphthene 0.2597995825237494 3 +Enzacamene Acenaphthene 0.012926415884834709 3 +2,2',3,4,5,5',6-Heptachlorobiphenyl Acenaphthene 0.0003151489536522779 1 +Pentachlorobenzene Acenaphthene 0.04403807117690641 2 +Hexachlorobenzene Acenaphthene 0.0024073098923437994 1 +2,4'-Dichlorodiphenyldichloroethane Acenaphthene 0.0048968846247332215 1 +2,4'-Dichlorodiphenyltrichloroethane Acenaphthene 0.005876213432450797 2 +2,2',4,4',5,5'-Hexachlorobiphenyl Acenaphthene 0.029393679758551946 3 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Acenaphthene 0.0001960607138910452 1 +cis-Prallethrin Acenaphthene 0.0006330503946860176 1 +trans-Prallethrin Acenaphthene 0.0016266957308763057 2 +cis-Phenothrin Acenaphthene 0.0005246235694997654 1 +trans-Fenvalerate Acenaphthene 0.000732066537521828 1 +Chlorpyrifos oxon Acenaphthene 0.0021352510277672064 3 +Transfluthrin Acenaphthene 0.028718425079773246 3 +trans-Allethrin Acenaphthene 9.864116951525121e-05 1 +trans-Cypermethrin_isomer2 Acenaphthene 0.0004933384100329666 1 +cis-Cyfluthrin_isomer1 Acenaphthene 8.804981842426569e-05 1 +cis-Cyfluthrin_isomer2 Acenaphthene 0.007498355082473736 1 +trans-Cyfluthrin_Isomer2 Acenaphthene 0.00019766235664414814 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Acenaphthene 0.21540071873115538 2 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Acenaphthene 0.3561244857685353 5 +Estragole Acenaphthene 0.5902898198291777 2 +Benzyl cinnamate Acenaphthene 0.0006066495794362398 1 +Camphor Acenaphthene 0.0006362453622643581 1 +Eucalyptol Acenaphthene 0.0004886753565018645 1 +Coumarin Acenaphthene 0.02584283794587948 2 +Limonene Acenaphthene 0.0016202242666612187 2 +Isomethyl-alpha-ionone Acenaphthene 0.0016271118359050807 1 +delta-Iraldeine Acenaphthene 0.0011973816223036873 3 +Safrole Acenaphthene 0.2434476039636459 4 +Cashmeran Acenaphthene 0.0018124121453615989 3 +Celestolide Acenaphthene 0.000572989047214884 2 +Phantolide Acenaphthene 0.0005388916785523289 2 +Propoxur Acenaphthene 0.010613583482369493 1 +Isoprocarb Acenaphthene 8.609325148524863e-05 1 +Linuron Acenaphthene 8.369136893103023e-05 1 +Monolinuron Acenaphthene 0.0002048239156450122 1 +Myclobutanil Acenaphthene 0.00037335851785033457 2 +Oxadixyl Acenaphthene 0.0009987059590504147 2 +Terbumeton Acenaphthene 0.006697651227826404 1 +Enilconazole Acenaphthene 0.00759634368043441 4 +Acibenzolar-S-methyl Acenaphthene 0.0008149041511684863 3 +Buprofezin Acenaphthene 0.001958578817948621 2 +Ethofumesate Acenaphthene 0.019061064319223945 2 +Fenamidone Acenaphthene 0.0012278672124513919 1 +Perylene Fluoranthene 0.8546237198996057 7 +Phenanthrene Fluoranthene 0.842765111352694 8 +Anthracene Fluoranthene 0.8664569950584047 9 +Acenaphthene Fluoranthene 0.7807637326542152 5 +Fluoranthene Fluoranthene 1.0 13 +Pyrene Fluoranthene 0.9926113134671521 11 +para-Terphenyl Fluoranthene 0.8049053696378371 7 +Benzo[b]naphtho[2,1-d]thiophene Fluoranthene 0.6903335895977726 2 +2,3-Benzofluorene Fluoranthene 0.5175780800451981 6 +Benzofluoranthene Fluoranthene 0.7366184709985973 4 +Benzo(k)fluoranthene Fluoranthene 0.8400380316262422 7 +Indeno[1,2,3-cd]pyrene Fluoranthene 0.750619034229082 5 +Dibenzanthracene Fluoranthene 0.7259756763970292 6 +Benzophenone Fluoranthene 0.2075323052501141 2 +4-Methylbenzophenone Fluoranthene 0.014972578114224299 2 +2,6-Dichloro-4-nitroaniline Fluoranthene 0.0410821589832268 3 +1-Methylphenanthrene Fluoranthene 0.6446462926865443 6 +Triclosan Fluoranthene 0.012831684434256647 3 +Drometrizole Fluoranthene 0.13850331271913843 2 +Enzacamene Fluoranthene 0.041892793280947555 7 +2,2',3,4,5,5',6-Heptachlorobiphenyl Fluoranthene 0.0012234720350152808 1 +beta-Hexachlorocyclohexane Fluoranthene 0.014610568633953097 4 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Fluoranthene 0.0011075493459634764 1 +Lindane Fluoranthene 0.0010534614204288108 1 +delta-Hexachlorocyclohexane Fluoranthene 0.0011595125569913644 1 +epsilon-Hexachlorocyclohexane Fluoranthene 0.0016823921490138401 1 +Pentachlorobenzene Fluoranthene 0.03412494264501908 2 +Hexachlorobenzene Fluoranthene 0.0031399745638010556 1 +2,4'-Dichlorodiphenyldichloroethane Fluoranthene 0.06405821191514825 4 +2,4'-Dichlorodiphenyltrichloroethane Fluoranthene 0.010248151654690047 2 +2,2',4,4',5,5'-Hexachlorobiphenyl Fluoranthene 0.04811246504064735 3 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Fluoranthene 0.0007611473807255395 1 +trans-Prallethrin Fluoranthene 0.0006922049141886986 1 +cis-Resmethrin Fluoranthene 0.0010458740776453567 1 +cis-Tetramethrin Fluoranthene 0.009988254344532654 2 +Fenpropathrin Fluoranthene 0.0015629524447998528 1 +Deltamethrin Fluoranthene 0.0033811574839674864 1 +Chlorpyrifos oxon Fluoranthene 0.015535205818015926 5 +Transfluthrin Fluoranthene 0.025581676719200613 3 +cis-Cypermethrin_isomer1 Fluoranthene 0.001545091582173716 1 +trans-Cypermethrin_isomer1 Fluoranthene 0.0007607692378087123 1 +cis-Cypermethrin_isomer2 Fluoranthene 0.0010905448159261714 1 +cis-Cyfluthrin_isomer1 Fluoranthene 0.001347873125947508 1 +cis-Cyfluthrin_isomer2 Fluoranthene 0.014248267892251537 1 +trans-Cyfluthrin_Isomer2 Fluoranthene 0.0008020282047574759 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Fluoranthene 0.3462464409839881 2 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Fluoranthene 0.5610970984892656 4 +Estragole Fluoranthene 0.30542884395682834 2 +Eucalyptol Fluoranthene 0.0018971366585618756 1 +Coumarin Fluoranthene 0.08802411463758482 1 +Limonene Fluoranthene 0.002693676833616449 1 +Isomethyl-alpha-ionone Fluoranthene 0.047746989325868454 5 +delta-Iraldeine Fluoranthene 0.01462107707357017 2 +Safrole Fluoranthene 0.12743652827447005 3 +Cashmeran Fluoranthene 0.06624636048404206 7 +Celestolide Fluoranthene 0.02398860290462488 6 +Phantolide Fluoranthene 0.024521233062896247 6 +Propham Fluoranthene 0.0055571270763585985 1 +Thiobencarb Fluoranthene 0.002826736500258898 1 +Isoprocarb Fluoranthene 0.01439080959524547 1 +Linuron Fluoranthene 0.025743491171773363 4 +Metobromuron Fluoranthene 0.019749188040993945 4 +Monolinuron Fluoranthene 0.04384691351695491 4 +Pirimicarb Fluoranthene 0.013861316399325375 3 +Oxadixyl Fluoranthene 0.025791628242785018 2 +Picoxystrobin Fluoranthene 0.001955803504610645 1 +Terbumeton Fluoranthene 0.013883082769055373 2 +Rotenone Fluoranthene 0.0005140285550301043 1 +Acibenzolar-S-methyl Fluoranthene 0.002962474334234431 2 +Bupirimate Fluoranthene 0.0005822991384068592 1 +Buprofezin Fluoranthene 0.009432792832204157 3 +Carboxin Fluoranthene 0.0022619165313401746 1 +Fenamidone Fluoranthene 0.02457732872594147 3 +Perylene Pyrene 0.8185192159559384 5 +Phenanthrene Pyrene 0.8105658028437482 7 +Anthracene Pyrene 0.8391141790535431 8 +Acenaphthene Pyrene 0.8079116941248338 5 +Fluoranthene Pyrene 0.9926113134671521 11 +Pyrene Pyrene 1.0 12 +para-Terphenyl Pyrene 0.7980236804645937 7 +Benzo[b]naphtho[2,1-d]thiophene Pyrene 0.6835323266122775 2 +2,3-Benzofluorene Pyrene 0.5600142987088274 5 +Benzofluoranthene Pyrene 0.695313868483493 3 +Benzo(k)fluoranthene Pyrene 0.8041244161696586 5 +Indeno[1,2,3-cd]pyrene Pyrene 0.7367851000088981 5 +Dibenzanthracene Pyrene 0.700521353176283 5 +Benzophenone Pyrene 0.22806254596611783 2 +4-Methylbenzophenone Pyrene 0.017023996291503182 2 +2,6-Dichloro-4-nitroaniline Pyrene 0.03115003702575934 1 +1-Methylphenanthrene Pyrene 0.6724992141189909 5 +Triclosan Pyrene 0.012686953859102023 3 +Drometrizole Pyrene 0.15105839906914667 2 +Enzacamene Pyrene 0.04499275824755882 6 +2,2',3,4,5,5',6-Heptachlorobiphenyl Pyrene 0.0010092890260976276 1 +beta-Hexachlorocyclohexane Pyrene 0.013381049447278056 4 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Pyrene 0.0013134455825572747 1 +Lindane Pyrene 0.001249302574282196 1 +delta-Hexachlorocyclohexane Pyrene 0.0013750688865019837 1 +epsilon-Hexachlorocyclohexane Pyrene 0.001995153122797419 1 +Pentachlorobenzene Pyrene 0.03548490028419529 2 +Hexachlorobenzene Pyrene 0.0031061445952257024 1 +2,4'-Dichlorodiphenyldichloroethane Pyrene 0.07662634472754237 3 +2,4'-Dichlorodiphenyltrichloroethane Pyrene 0.009980021565375377 2 +2,2',4,4',5,5'-Hexachlorobiphenyl Pyrene 0.04732570620201412 3 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Pyrene 0.000627899679455808 1 +trans-Prallethrin Pyrene 0.0007133330195006885 1 +cis-Resmethrin Pyrene 0.0008024848135523566 1 +cis-Tetramethrin Pyrene 0.012674973593727483 2 +Fenpropathrin Pyrene 0.002025744808948539 1 +Deltamethrin Pyrene 0.004382322855806243 1 +Chlorpyrifos oxon Pyrene 0.01375303599433952 3 +Transfluthrin Pyrene 0.02612490271387808 3 +cis-Cypermethrin_isomer1 Pyrene 0.001229024364338331 1 +trans-Cypermethrin_isomer1 Pyrene 0.0007991661404638861 1 +cis-Cypermethrin_isomer2 Pyrene 0.0008674606506434471 1 +cis-Cyfluthrin_isomer1 Pyrene 0.0015984461636635743 1 +cis-Cyfluthrin_isomer2 Pyrene 0.01365964728514505 1 +trans-Cyfluthrin_Isomer2 Pyrene 0.0008425074951576481 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Pyrene 0.33532105935713186 2 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Pyrene 0.5452884458309974 4 +Estragole Pyrene 0.3354831298071579 1 +Eucalyptol Pyrene 0.001565020822458037 1 +Coumarin Pyrene 0.07261446963482437 1 +Limonene Pyrene 0.002222117375971353 1 +Isomethyl-alpha-ionone Pyrene 0.04042396138879106 4 +delta-Iraldeine Pyrene 0.01167786214890189 2 +Safrole Pyrene 0.13898151187108904 2 +Cashmeran Pyrene 0.058230686811971966 6 +Celestolide Pyrene 0.024098777092301165 5 +Phantolide Pyrene 0.026674032513100604 5 +Propham Pyrene 0.007202600031149625 1 +Thiobencarb Pyrene 0.0036637370578463824 1 +Linuron Pyrene 0.020506544251923407 4 +Metobromuron Pyrene 0.018410088962934577 4 +Monolinuron Pyrene 0.035862541325707306 4 +Pirimicarb Pyrene 0.014483289299887037 3 +Oxadixyl Pyrene 0.020042771621261418 2 +Picoxystrobin Pyrene 0.002319392343865463 1 +Terbumeton Pyrene 0.010330797656572563 1 +Acibenzolar-S-methyl Pyrene 0.00244877187310337 2 +Bupirimate Pyrene 0.0006116884488868677 1 +Buprofezin Pyrene 0.007400285815343239 3 +Carboxin Pyrene 0.0023760780727796753 1 +Fenamidone Pyrene 0.028089820111006143 3 +Perylene para-Terphenyl 0.7343454316376467 7 +Phenanthrene para-Terphenyl 0.705729359839171 7 +Anthracene para-Terphenyl 0.7242468553000337 8 +Acenaphthene para-Terphenyl 0.6896023066367885 7 +Fluoranthene para-Terphenyl 0.8049053696378371 7 +Pyrene para-Terphenyl 0.7980236804645937 7 +para-Terphenyl para-Terphenyl 1.0 22 +Benzo[b]naphtho[2,1-d]thiophene para-Terphenyl 0.5507485131066604 3 +2,3-Benzofluorene para-Terphenyl 0.4846637694578965 7 +Benzofluoranthene para-Terphenyl 0.6324029936227898 6 +Benzo(k)fluoranthene para-Terphenyl 0.7449891536342831 7 +Indeno[1,2,3-cd]pyrene para-Terphenyl 0.6694225704655018 5 +Dibenzanthracene para-Terphenyl 0.6803830915129208 6 +Benzophenone para-Terphenyl 0.255910857330552 6 +4-Methylbenzophenone para-Terphenyl 0.21186687320388356 6 +2,4,6-Tribromophenol para-Terphenyl 0.0024844343236960415 1 +2,6-Dichloro-4-nitroaniline para-Terphenyl 0.15446725244990617 5 +1-Methylphenanthrene para-Terphenyl 0.6392666470634912 10 +Triclosan para-Terphenyl 0.028873608412649115 3 +Drometrizole para-Terphenyl 0.1466619731487142 3 +Enzacamene para-Terphenyl 0.09583339210772554 10 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol para-Terphenyl 0.25283539049035714 3 +2,2',3,4,5,5',6-Heptachlorobiphenyl para-Terphenyl 0.010527445796537466 4 +2,4,6-Trichlorobiphenyl para-Terphenyl 0.0019718128792978896 2 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl para-Terphenyl 0.004666590441566961 3 +beta-Hexachlorocyclohexane para-Terphenyl 0.015219351164585207 4 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane para-Terphenyl 0.0013019841391899952 1 +Lindane para-Terphenyl 0.0018593812994985002 1 +delta-Hexachlorocyclohexane para-Terphenyl 0.001172380149376556 1 +epsilon-Hexachlorocyclohexane para-Terphenyl 0.0013656762406593977 1 +Pentachlorobenzene para-Terphenyl 0.056297047061147326 3 +Hexachlorobenzene para-Terphenyl 0.012034734725633477 2 +2,4'-Dichlorodiphenyldichloroethane para-Terphenyl 0.020016475451650268 2 +2,4'-Dichlorodiphenyltrichloroethane para-Terphenyl 0.015274722110861413 4 +2,2',4,5,5'-Pentachlorobiphenyl para-Terphenyl 0.002121145413225075 2 +2,2',3,4,4',5'-Hexachlorobiphenyl para-Terphenyl 0.002706064983189455 2 +2,2',4,4',5,5'-Hexachlorobiphenyl para-Terphenyl 0.10274687242799874 5 +2,2',3,4,4',5,5'-Heptachlorobiphenyl para-Terphenyl 0.007619242445467781 4 +2,2',5,5'-Tetrachlorobiphenyl para-Terphenyl 0.0013128561678728988 2 +2,2',3,4',5-Pentachlorobiphenyl para-Terphenyl 0.0029806049722147085 2 +2,3',4,4',5',6-Hexachlorobiphenyl para-Terphenyl 0.000772216959887446 1 +2,3,3',4,5,6-Hexachlorobiphenyl para-Terphenyl 0.0015353046315176345 2 +2,3,3',4',5',6-Hexachlorobiphenyl para-Terphenyl 0.0005950164812144785 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl para-Terphenyl 0.0022246099543325806 2 +cis-Prallethrin para-Terphenyl 0.003550429251705079 2 +trans-Prallethrin para-Terphenyl 0.005228326664095495 2 +cis-Resmethrin para-Terphenyl 0.002052216053596892 1 +cis-Tetramethrin para-Terphenyl 0.003063179247248714 1 +Fenpropathrin para-Terphenyl 0.01164444465293904 3 +cis-Phenothrin para-Terphenyl 0.0014230902769402818 1 +trans-Fenvalerate para-Terphenyl 0.0019857986415174156 1 +Deltamethrin para-Terphenyl 0.0027485442295685078 2 +Chlorpyrifos oxon para-Terphenyl 0.027410947758811054 4 +Transfluthrin para-Terphenyl 0.031368416094261026 3 +cis-Cypermethrin_isomer2 para-Terphenyl 0.00040428373357894766 1 +trans-Cypermethrin_isomer2 para-Terphenyl 0.002010021145427756 3 +cis-Cyfluthrin_isomer2 para-Terphenyl 0.011963003489671777 2 +trans-Cyfluthrin_Isomer2 para-Terphenyl 0.0022153615967675884 2 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin para-Terphenyl 0.26808111989800976 2 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin para-Terphenyl 0.5077238491861176 4 +Estragole para-Terphenyl 0.31514837168960846 8 +Benzyl benzoate para-Terphenyl 0.003579270757676578 2 +Benzyl cinnamate para-Terphenyl 0.0020066180679928817 2 +Camphor para-Terphenyl 0.009103621415793496 1 +Eucalyptol para-Terphenyl 0.15572437045159315 6 +Coumarin para-Terphenyl 0.24695402941626252 3 +Limonene para-Terphenyl 0.06356370043482942 7 +Isomethyl-alpha-ionone para-Terphenyl 0.06363618342931258 3 +delta-Iraldeine para-Terphenyl 0.05880028187876725 5 +Safrole para-Terphenyl 0.15637487877344586 5 +Cashmeran para-Terphenyl 0.23715794736745072 11 +Celestolide para-Terphenyl 0.2582302120906676 7 +Phantolide para-Terphenyl 0.2719478029234525 6 +Propham para-Terphenyl 0.006003862804976353 2 +Propoxur para-Terphenyl 0.006097473635023685 2 +Thiobencarb para-Terphenyl 0.0017948446936762912 2 +Isoprocarb para-Terphenyl 0.08375937637965038 1 +Linuron para-Terphenyl 0.042371331866731754 1 +Metobromuron para-Terphenyl 0.020984181305198225 3 +Monolinuron para-Terphenyl 0.06633514556784773 2 +Pirimicarb para-Terphenyl 0.010210863787264246 3 +Benalaxyl para-Terphenyl 0.001400184285482171 1 +Boscalid para-Terphenyl 0.006479345910657672 2 +Butafenacil para-Terphenyl 0.006247740616908604 1 +Myclobutanil para-Terphenyl 0.007386151805771959 2 +Oxadixyl para-Terphenyl 0.03407338442294108 2 +Terbumeton para-Terphenyl 0.17944935510122464 5 +Enilconazole para-Terphenyl 0.021607267552859733 4 +Acibenzolar-S-methyl para-Terphenyl 0.01831928693478192 3 +Bupirimate para-Terphenyl 0.00820426876559726 2 +Buprofezin para-Terphenyl 0.023644008937163653 5 +Carboxin para-Terphenyl 0.009160998651685487 2 +Ethofumesate para-Terphenyl 0.047702185996013995 2 +Fenamidone para-Terphenyl 0.020559718677529624 5 +Perylene Benzo[b]naphtho[2,1-d]thiophene 0.6425661177089488 2 +Phenanthrene Benzo[b]naphtho[2,1-d]thiophene 0.597358886712667 2 +Anthracene Benzo[b]naphtho[2,1-d]thiophene 0.6126696636458994 2 +Acenaphthene Benzo[b]naphtho[2,1-d]thiophene 0.5765979751913203 2 +Fluoranthene Benzo[b]naphtho[2,1-d]thiophene 0.6903335895977726 2 +Pyrene Benzo[b]naphtho[2,1-d]thiophene 0.6835323266122775 2 +para-Terphenyl Benzo[b]naphtho[2,1-d]thiophene 0.5507485131066604 3 +Benzo[b]naphtho[2,1-d]thiophene Benzo[b]naphtho[2,1-d]thiophene 1.0 20 +2,3-Benzofluorene Benzo[b]naphtho[2,1-d]thiophene 0.3527773380464751 2 +Benzofluoranthene Benzo[b]naphtho[2,1-d]thiophene 0.5637858223350626 1 +Benzo(k)fluoranthene Benzo[b]naphtho[2,1-d]thiophene 0.62562219685103 2 +Indeno[1,2,3-cd]pyrene Benzo[b]naphtho[2,1-d]thiophene 0.5686845675829802 3 +Dibenzanthracene Benzo[b]naphtho[2,1-d]thiophene 0.5427268316078041 4 +Dicofol Benzo[b]naphtho[2,1-d]thiophene 0.0012121434465872125 1 +Benzophenone Benzo[b]naphtho[2,1-d]thiophene 0.14730759421617515 2 +4-Methylbenzophenone Benzo[b]naphtho[2,1-d]thiophene 0.01597966561619336 5 +2,6-Dichloro-4-nitroaniline Benzo[b]naphtho[2,1-d]thiophene 0.04476812451497182 4 +1-Methylphenanthrene Benzo[b]naphtho[2,1-d]thiophene 0.43573848613457056 2 +Triclosan Benzo[b]naphtho[2,1-d]thiophene 0.06228314259062614 5 +Drometrizole Benzo[b]naphtho[2,1-d]thiophene 0.15668373443725225 5 +Enzacamene Benzo[b]naphtho[2,1-d]thiophene 0.04756007275389702 10 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Benzo[b]naphtho[2,1-d]thiophene 0.017976635724460503 2 +Octrizole Benzo[b]naphtho[2,1-d]thiophene 0.12319755648890991 3 +1,2,7,9-Tetrachlorodibenzofuran Benzo[b]naphtho[2,1-d]thiophene 0.023185841842413565 4 +2,2',3,4,5,5',6-Heptachlorobiphenyl Benzo[b]naphtho[2,1-d]thiophene 0.056309352738158285 4 +2,4,6-Trichlorobiphenyl Benzo[b]naphtho[2,1-d]thiophene 0.06418940842176607 7 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Benzo[b]naphtho[2,1-d]thiophene 0.019810595706882723 4 +beta-Hexachlorocyclohexane Benzo[b]naphtho[2,1-d]thiophene 0.001300706478357921 2 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Benzo[b]naphtho[2,1-d]thiophene 0.0008787976794638509 1 +Lindane Benzo[b]naphtho[2,1-d]thiophene 0.0008104199378815903 1 +delta-Hexachlorocyclohexane Benzo[b]naphtho[2,1-d]thiophene 0.0008125671756012301 1 +epsilon-Hexachlorocyclohexane Benzo[b]naphtho[2,1-d]thiophene 0.0009363608521291759 1 +Pentachlorobenzene Benzo[b]naphtho[2,1-d]thiophene 0.10056659862604163 7 +Hexachlorobenzene Benzo[b]naphtho[2,1-d]thiophene 0.07431296444338843 4 +2,4'-Dichlorodiphenyldichloroethylene Benzo[b]naphtho[2,1-d]thiophene 0.04544282890755263 5 +2,4'-Dichlorodiphenyldichloroethane Benzo[b]naphtho[2,1-d]thiophene 0.007544930216943077 1 +2,4'-Dichlorodiphenyltrichloroethane Benzo[b]naphtho[2,1-d]thiophene 0.00720008516031902 2 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Benzo[b]naphtho[2,1-d]thiophene 0.015485553720029884 2 +2,4,4'-Trichlorobiphenyl Benzo[b]naphtho[2,1-d]thiophene 0.05319720467691086 5 +2,2',4,5,5'-Pentachlorobiphenyl Benzo[b]naphtho[2,1-d]thiophene 0.06767676236265686 6 +2,3',4,4',5-Pentachlorobiphenyl Benzo[b]naphtho[2,1-d]thiophene 0.050112188420674886 5 +2,2',3,4,4',5'-Hexachlorobiphenyl Benzo[b]naphtho[2,1-d]thiophene 0.05149937302676874 6 +2,2',4,4',5,5'-Hexachlorobiphenyl Benzo[b]naphtho[2,1-d]thiophene 0.09341229835040049 5 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Benzo[b]naphtho[2,1-d]thiophene 0.05178589866577296 5 +2,2',5,5'-Tetrachlorobiphenyl Benzo[b]naphtho[2,1-d]thiophene 0.07952786275014005 6 +2,3',4,6-Tetrachlorobiphenyl Benzo[b]naphtho[2,1-d]thiophene 0.05734501542590264 7 +2,3',5',6-Tetrachlorobiphenyl Benzo[b]naphtho[2,1-d]thiophene 0.06003848982907359 6 +2,2',3,4',5-Pentachlorobiphenyl Benzo[b]naphtho[2,1-d]thiophene 0.07801713341303264 6 +2,3,3',4,5-Pentachlorobiphenyl Benzo[b]naphtho[2,1-d]thiophene 0.037027534181693036 3 +3,3',4,5,5'-Pentachlorobiphenyl Benzo[b]naphtho[2,1-d]thiophene 0.04407347926278596 3 +2,3',4,4',5',6-Hexachlorobiphenyl Benzo[b]naphtho[2,1-d]thiophene 0.0408295078816938 5 +2,3,3',4,5,6-Hexachlorobiphenyl Benzo[b]naphtho[2,1-d]thiophene 0.047765213376852564 7 +2,3,3',4',5',6-Hexachlorobiphenyl Benzo[b]naphtho[2,1-d]thiophene 0.03686368048622888 5 +2,3,3',4',5,6-Hexachlorobiphenyl Benzo[b]naphtho[2,1-d]thiophene 0.028834981186789472 3 +2,3,3',4',5,5',6-Heptachlorobiphenyl Benzo[b]naphtho[2,1-d]thiophene 0.026567547810561126 4 +trans-Prallethrin Benzo[b]naphtho[2,1-d]thiophene 0.0011255364728013084 2 +cis-Tetramethrin Benzo[b]naphtho[2,1-d]thiophene 0.0071584338543377755 2 +Fenpropathrin Benzo[b]naphtho[2,1-d]thiophene 0.008640782983856518 2 +cis-Phenothrin Benzo[b]naphtho[2,1-d]thiophene 0.0013363381097835354 1 +trans-Phenothrin Benzo[b]naphtho[2,1-d]thiophene 0.0006981728001686343 1 +Chlorpyrifos oxon Benzo[b]naphtho[2,1-d]thiophene 0.017632105209320896 5 +Transfluthrin Benzo[b]naphtho[2,1-d]thiophene 0.020137692346020197 4 +cis-Allethrin Benzo[b]naphtho[2,1-d]thiophene 0.006613273832794501 2 +cis-Cypermethrin_isomer1 Benzo[b]naphtho[2,1-d]thiophene 0.009737470266352887 1 +trans-Cypermethrin_isomer1 Benzo[b]naphtho[2,1-d]thiophene 0.001931072187736854 1 +trans-Cypermethrin_isomer2 Benzo[b]naphtho[2,1-d]thiophene 0.0020291387988972723 2 +trans-Cyfluthrin_isomer1 Benzo[b]naphtho[2,1-d]thiophene 0.0013618263342986545 1 +cis-Cyfluthrin_isomer2 Benzo[b]naphtho[2,1-d]thiophene 0.01606791184055903 3 +trans-Cyfluthrin_Isomer2 Benzo[b]naphtho[2,1-d]thiophene 0.0016989640305752015 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Benzo[b]naphtho[2,1-d]thiophene 0.29226030712039286 8 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Benzo[b]naphtho[2,1-d]thiophene 0.43475733358338764 7 +Estragole Benzo[b]naphtho[2,1-d]thiophene 0.3817050271825772 10 +Benzyl benzoate Benzo[b]naphtho[2,1-d]thiophene 0.08188946942656125 5 +Benzyl cinnamate Benzo[b]naphtho[2,1-d]thiophene 0.23906449841817182 5 +Camphor Benzo[b]naphtho[2,1-d]thiophene 0.07978669423808198 6 +Eucalyptol Benzo[b]naphtho[2,1-d]thiophene 0.07798065307438311 8 +Coumarin Benzo[b]naphtho[2,1-d]thiophene 0.0005359476108744434 1 +Limonene Benzo[b]naphtho[2,1-d]thiophene 0.18769287276573177 5 +Isomethyl-alpha-ionone Benzo[b]naphtho[2,1-d]thiophene 0.09954096122074316 3 +delta-Iraldeine Benzo[b]naphtho[2,1-d]thiophene 0.011880756270630516 4 +Safrole Benzo[b]naphtho[2,1-d]thiophene 0.1481290129408056 7 +Cashmeran Benzo[b]naphtho[2,1-d]thiophene 0.054752849264991764 8 +Celestolide Benzo[b]naphtho[2,1-d]thiophene 0.049211064855440835 2 +Phantolide Benzo[b]naphtho[2,1-d]thiophene 0.013399748934871208 4 +Thiobencarb Benzo[b]naphtho[2,1-d]thiophene 0.02035250890589712 4 +Isoprocarb Benzo[b]naphtho[2,1-d]thiophene 0.023448282901474875 3 +Linuron Benzo[b]naphtho[2,1-d]thiophene 0.004252501389339706 3 +Metobromuron Benzo[b]naphtho[2,1-d]thiophene 0.005565357476633588 5 +Monolinuron Benzo[b]naphtho[2,1-d]thiophene 0.001908384788913328 1 +Pirimicarb Benzo[b]naphtho[2,1-d]thiophene 0.06801626017441399 3 +Benalaxyl Benzo[b]naphtho[2,1-d]thiophene 0.022152418613725227 3 +Benzoximate Benzo[b]naphtho[2,1-d]thiophene 0.0013327015549893992 1 +Boscalid Benzo[b]naphtho[2,1-d]thiophene 0.0067118760322313785 3 +Butafenacil Benzo[b]naphtho[2,1-d]thiophene 0.03725219241346146 1 +Myclobutanil Benzo[b]naphtho[2,1-d]thiophene 0.004711424540694093 3 +Oxadixyl Benzo[b]naphtho[2,1-d]thiophene 0.061143252195432846 6 +Picoxystrobin Benzo[b]naphtho[2,1-d]thiophene 0.13800223538436046 3 +Terbumeton Benzo[b]naphtho[2,1-d]thiophene 0.050889568196442726 6 +Enilconazole Benzo[b]naphtho[2,1-d]thiophene 0.0018690306217309899 1 +Buprofezin Benzo[b]naphtho[2,1-d]thiophene 0.05357111767162448 1 +Carboxin Benzo[b]naphtho[2,1-d]thiophene 0.004757859005231351 2 +Ethofumesate Benzo[b]naphtho[2,1-d]thiophene 0.015865557769227955 2 +Fenamidone Benzo[b]naphtho[2,1-d]thiophene 0.005829674957204082 3 +Perylene 2,3-Benzofluorene 0.2525670085697937 6 +Phenanthrene 2,3-Benzofluorene 0.4289963469600869 7 +Anthracene 2,3-Benzofluorene 0.40740132853847894 8 +Acenaphthene 2,3-Benzofluorene 0.9045858253010164 5 +Fluoranthene 2,3-Benzofluorene 0.5175780800451981 6 +Pyrene 2,3-Benzofluorene 0.5600142987088274 5 +para-Terphenyl 2,3-Benzofluorene 0.4846637694578965 7 +Benzo[b]naphtho[2,1-d]thiophene 2,3-Benzofluorene 0.3527773380464751 2 +2,3-Benzofluorene 2,3-Benzofluorene 1.0 18 +Benzofluoranthene 2,3-Benzofluorene 0.08003784428325446 6 +Benzo(k)fluoranthene 2,3-Benzofluorene 0.24097626013916498 7 +Indeno[1,2,3-cd]pyrene 2,3-Benzofluorene 0.3028630564690094 5 +Dibenzanthracene 2,3-Benzofluorene 0.19633631639148447 6 +Dicofol 2,3-Benzofluorene 0.03433300335610451 1 +Benzophenone 2,3-Benzofluorene 0.433437337330284 4 +4-Methylbenzophenone 2,3-Benzofluorene 0.019239956274875306 2 +2,4,6-Tribromophenol 2,3-Benzofluorene 0.001941547158051917 1 +2,6-Dichloro-4-nitroaniline 2,3-Benzofluorene 0.013876198720362354 5 +1-Methylphenanthrene 2,3-Benzofluorene 0.9275180790381419 12 +Triclosan 2,3-Benzofluorene 0.017269464451389167 1 +Drometrizole 2,3-Benzofluorene 0.29540805564395334 3 +Enzacamene 2,3-Benzofluorene 0.01669667866681345 7 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,3-Benzofluorene 0.004566796731505343 3 +2,4,6-Trichlorobiphenyl 2,3-Benzofluorene 0.0002396397536589107 1 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,3-Benzofluorene 0.0026740452302174444 2 +beta-Hexachlorocyclohexane 2,3-Benzofluorene 0.0006701627765585548 3 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane 2,3-Benzofluorene 0.0019032104612936092 2 +Lindane 2,3-Benzofluorene 0.0018600119265041349 2 +delta-Hexachlorocyclohexane 2,3-Benzofluorene 0.0016265842738594446 2 +epsilon-Hexachlorocyclohexane 2,3-Benzofluorene 0.0022205673964917788 2 +Pentachlorobenzene 2,3-Benzofluorene 0.07780306541284752 4 +Hexachlorobenzene 2,3-Benzofluorene 0.01126907594068732 3 +2,4'-Dichlorodiphenyldichloroethane 2,3-Benzofluorene 0.0007845925912899859 2 +2,4'-Dichlorodiphenyltrichloroethane 2,3-Benzofluorene 0.0008757435968098062 2 +2,2',4,5,5'-Pentachlorobiphenyl 2,3-Benzofluorene 0.0011756485703860301 1 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,3-Benzofluorene 0.0014954638920822898 1 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,3-Benzofluorene 0.010110623520473748 4 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,3-Benzofluorene 0.0033992209805327723 3 +2,2',5,5'-Tetrachlorobiphenyl 2,3-Benzofluorene 0.0004437968657145823 1 +2,2',3,4',5-Pentachlorobiphenyl 2,3-Benzofluorene 0.001374810097959141 1 +2,3',4,4',5',6-Hexachlorobiphenyl 2,3-Benzofluorene 0.0006602677056913536 1 +2,3,3',4,5,6-Hexachlorobiphenyl 2,3-Benzofluorene 0.00045117196415931206 1 +2,3,3',4',5',6-Hexachlorobiphenyl 2,3-Benzofluorene 0.0005087562010516949 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,3-Benzofluorene 0.0009413527110637727 1 +cis-Prallethrin 2,3-Benzofluorene 0.00022381665493944618 1 +trans-Prallethrin 2,3-Benzofluorene 0.00010990089559124346 1 +cis-Resmethrin 2,3-Benzofluorene 0.00013599492988939984 1 +Chlorpyrifos oxon 2,3-Benzofluorene 0.006625011650265699 4 +Transfluthrin 2,3-Benzofluorene 0.03440939260097592 3 +cis-Cyfluthrin_isomer2 2,3-Benzofluorene 0.0009384225559794164 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,3-Benzofluorene 0.07061353935065755 2 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,3-Benzofluorene 0.12126645614408274 4 +Estragole 2,3-Benzofluorene 0.6573348069154292 4 +Benzyl benzoate 2,3-Benzofluorene 0.0044858758064082295 1 +Eucalyptol 2,3-Benzofluorene 0.009162233159775249 2 +Coumarin 2,3-Benzofluorene 0.024226151251113836 2 +Limonene 2,3-Benzofluorene 0.006912364451006439 3 +delta-Iraldeine 2,3-Benzofluorene 0.005252644616519294 2 +Safrole 2,3-Benzofluorene 0.282291706819227 5 +Cashmeran 2,3-Benzofluorene 0.0028461921372079113 3 +Propoxur 2,3-Benzofluorene 0.0005690748238380372 1 +Isoprocarb 2,3-Benzofluorene 0.002448194491620848 1 +Linuron 2,3-Benzofluorene 0.0017579415949041455 3 +Monolinuron 2,3-Benzofluorene 0.001502729562408394 3 +Benalaxyl 2,3-Benzofluorene 0.0012307452192194589 1 +Myclobutanil 2,3-Benzofluorene 0.01333878895250785 3 +Rotenone 2,3-Benzofluorene 0.0002092586238647318 1 +Enilconazole 2,3-Benzofluorene 0.005241842281840359 1 +Acibenzolar-S-methyl 2,3-Benzofluorene 0.00560766581052044 3 +Bupirimate 2,3-Benzofluorene 0.01643616085664876 1 +Buprofezin 2,3-Benzofluorene 0.0004853348891188344 1 +Fenamidone 2,3-Benzofluorene 0.0015946384059203665 2 +Perylene Benzofluoranthene 0.8938819006775962 10 +Phenanthrene Benzofluoranthene 0.7379328461377302 5 +Anthracene Benzofluoranthene 0.7596276160758271 6 +Acenaphthene Benzofluoranthene 0.37989109052977155 3 +Fluoranthene Benzofluoranthene 0.7366184709985973 4 +Pyrene Benzofluoranthene 0.695313868483493 3 +para-Terphenyl Benzofluoranthene 0.6324029936227898 6 +Benzo[b]naphtho[2,1-d]thiophene Benzofluoranthene 0.5637858223350626 1 +2,3-Benzofluorene Benzofluoranthene 0.08003784428325446 6 +Benzofluoranthene Benzofluoranthene 1.0 13 +Benzo(k)fluoranthene Benzofluoranthene 0.9316846973422643 12 +Indeno[1,2,3-cd]pyrene Benzofluoranthene 0.7481649470967688 5 +Dibenzanthracene Benzofluoranthene 0.8164982097287123 7 +Benzophenone Benzofluoranthene 0.01172671823029404 3 +4-Methylbenzophenone Benzofluoranthene 0.0017532183164718155 2 +2,4,6-Tribromophenol Benzofluoranthene 0.002705950478047993 1 +2,6-Dichloro-4-nitroaniline Benzofluoranthene 0.12291993657993028 4 +1-Methylphenanthrene Benzofluoranthene 0.284995478638318 7 +Triclosan Benzofluoranthene 0.06231376188078434 3 +Drometrizole Benzofluoranthene 0.03230572778875053 2 +Enzacamene Benzofluoranthene 0.17369020689826073 7 +2,2',3,4,5,5',6-Heptachlorobiphenyl Benzofluoranthene 0.009769853885113203 4 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Benzofluoranthene 0.004666420496243649 3 +beta-Hexachlorocyclohexane Benzofluoranthene 0.011265720977875536 2 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Benzofluoranthene 0.0014630053140709906 1 +Lindane Benzofluoranthene 0.0021870315109752307 1 +delta-Hexachlorocyclohexane Benzofluoranthene 0.0014355590204364111 1 +epsilon-Hexachlorocyclohexane Benzofluoranthene 0.00160543150015323 1 +Pentachlorobenzene Benzofluoranthene 0.01686419330641668 2 +Hexachlorobenzene Benzofluoranthene 0.008149300315682029 2 +2,4'-Dichlorodiphenyldichloroethane Benzofluoranthene 0.0097269646850359 1 +2,4'-Dichlorodiphenyltrichloroethane Benzofluoranthene 0.00845383734622028 1 +2,2',4,5,5'-Pentachlorobiphenyl Benzofluoranthene 0.0021005760863382268 2 +2,2',3,4,4',5'-Hexachlorobiphenyl Benzofluoranthene 0.002678096156607413 2 +2,2',4,4',5,5'-Hexachlorobiphenyl Benzofluoranthene 0.03321761366048539 2 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Benzofluoranthene 0.007119975030319096 4 +2,2',5,5'-Tetrachlorobiphenyl Benzofluoranthene 0.0011881114754184777 2 +2,2',3,4',5-Pentachlorobiphenyl Benzofluoranthene 0.0028423160021878906 2 +2,3',4,4',5',6-Hexachlorobiphenyl Benzofluoranthene 0.0008563836431906614 1 +2,3,3',4,5,6-Hexachlorobiphenyl Benzofluoranthene 0.001362660173981764 2 +2,3,3',4',5',6-Hexachlorobiphenyl Benzofluoranthene 0.0006598694517344113 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl Benzofluoranthene 0.002087951550220768 2 +Fenpropathrin Benzofluoranthene 0.04852349575958399 2 +Chlorpyrifos oxon Benzofluoranthene 0.06488601221117452 7 +Transfluthrin Benzofluoranthene 0.014718560473117825 2 +cis-Cyfluthrin_isomer2 Benzofluoranthene 0.01567138060698104 2 +trans-Cyfluthrin_Isomer2 Benzofluoranthene 0.007634945528995187 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Benzofluoranthene 0.3373907641561572 1 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Benzofluoranthene 0.5183088717983919 2 +Estragole Benzofluoranthene 0.03009698662331253 4 +Benzyl salicylate Benzofluoranthene 0.004667584043223059 1 +Eucalyptol Benzofluoranthene 0.01523303378392369 2 +Coumarin Benzofluoranthene 0.18727398525199623 2 +Limonene Benzofluoranthene 0.014281554138284778 3 +Isomethyl-alpha-ionone Benzofluoranthene 0.0018342570962363335 1 +delta-Iraldeine Benzofluoranthene 0.022539360638401017 5 +Safrole Benzofluoranthene 0.0491042196633561 5 +Cashmeran Benzofluoranthene 0.012203765482451048 5 +Celestolide Benzofluoranthene 0.005493136090491417 2 +Phantolide Benzofluoranthene 0.004020663331880282 2 +Propoxur Benzofluoranthene 0.0007381042063479557 1 +Thiobencarb Benzofluoranthene 0.009344662122494218 1 +Isoprocarb Benzofluoranthene 0.03581993193046165 1 +Linuron Benzofluoranthene 0.019332594819788655 2 +Metobromuron Benzofluoranthene 0.013567389571225438 2 +Monolinuron Benzofluoranthene 0.029414258061731473 3 +Pirimicarb Benzofluoranthene 0.00768407773601373 1 +Boscalid Benzofluoranthene 0.007073494471099673 2 +Butafenacil Benzofluoranthene 0.006748587422060225 1 +Myclobutanil Benzofluoranthene 0.0028783795744145215 1 +Terbumeton Benzofluoranthene 0.01269485079401876 3 +Rotenone Benzofluoranthene 0.002295156562722461 1 +Enilconazole Benzofluoranthene 0.0027828083564069 1 +Buprofezin Benzofluoranthene 0.004474549407931861 1 +Ethofumesate Benzofluoranthene 0.004857776988185384 1 +Fenamidone Benzofluoranthene 0.010535580085179396 2 +Perylene Benzo(k)fluoranthene 0.985274599682159 13 +Phenanthrene Benzo(k)fluoranthene 0.7696885070245307 7 +Anthracene Benzo(k)fluoranthene 0.7907205937184091 7 +Acenaphthene Benzo(k)fluoranthene 0.5495293435580314 5 +Fluoranthene Benzo(k)fluoranthene 0.8400380316262422 7 +Pyrene Benzo(k)fluoranthene 0.8041244161696586 5 +para-Terphenyl Benzo(k)fluoranthene 0.7449891536342831 7 +Benzo[b]naphtho[2,1-d]thiophene Benzo(k)fluoranthene 0.62562219685103 2 +2,3-Benzofluorene Benzo(k)fluoranthene 0.24097626013916498 7 +Benzofluoranthene Benzo(k)fluoranthene 0.9316846973422643 12 +Benzo(k)fluoranthene Benzo(k)fluoranthene 1.0 15 +Indeno[1,2,3-cd]pyrene Benzo(k)fluoranthene 0.8102494856685369 7 +Dibenzanthracene Benzo(k)fluoranthene 0.8478925756517399 9 +Benzophenone Benzo(k)fluoranthene 0.08262402969078358 3 +4-Methylbenzophenone Benzo(k)fluoranthene 0.0037517486463532956 2 +2,4,6-Tribromophenol Benzo(k)fluoranthene 0.0016871384761049332 1 +2,6-Dichloro-4-nitroaniline Benzo(k)fluoranthene 0.08558540190476768 4 +1-Methylphenanthrene Benzo(k)fluoranthene 0.4209085902536986 8 +Triclosan Benzo(k)fluoranthene 0.04132238287893364 4 +Drometrizole Benzo(k)fluoranthene 0.057791572617487706 2 +Enzacamene Benzo(k)fluoranthene 0.15683515070833326 9 +2,2',3,4,5,5',6-Heptachlorobiphenyl Benzo(k)fluoranthene 0.004069699034147555 3 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Benzo(k)fluoranthene 0.0015247602187009755 2 +beta-Hexachlorocyclohexane Benzo(k)fluoranthene 0.0091943954994619 2 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Benzo(k)fluoranthene 0.0008331079948737106 1 +Lindane Benzo(k)fluoranthene 0.0012454045240370083 1 +delta-Hexachlorocyclohexane Benzo(k)fluoranthene 0.0008174787101153434 1 +epsilon-Hexachlorocyclohexane Benzo(k)fluoranthene 0.0009142125494254015 1 +Pentachlorobenzene Benzo(k)fluoranthene 0.01943588425154578 2 +Hexachlorobenzene Benzo(k)fluoranthene 0.002288468727529997 1 +2,4'-Dichlorodiphenyldichloroethane Benzo(k)fluoranthene 0.012237653216959892 2 +2,4'-Dichlorodiphenyltrichloroethane Benzo(k)fluoranthene 0.012918233832183894 2 +2,2',4,5,5'-Pentachlorobiphenyl Benzo(k)fluoranthene 0.0003869595738206295 1 +2,2',3,4,4',5'-Hexachlorobiphenyl Benzo(k)fluoranthene 0.0004963211795046346 1 +2,2',4,4',5,5'-Hexachlorobiphenyl Benzo(k)fluoranthene 0.0653118645334043 3 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Benzo(k)fluoranthene 0.00248459246193105 3 +2,2',5,5'-Tetrachlorobiphenyl Benzo(k)fluoranthene 0.00041167020836161344 1 +2,2',3,4',5-Pentachlorobiphenyl Benzo(k)fluoranthene 0.0007118770550560662 1 +2,3,3',4,5,6-Hexachlorobiphenyl Benzo(k)fluoranthene 0.0005225584466451501 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl Benzo(k)fluoranthene 0.0005827230227813027 1 +trans-Prallethrin Benzo(k)fluoranthene 0.0014031076647894344 1 +Fenpropathrin Benzo(k)fluoranthene 0.03367845705749191 2 +Chlorpyrifos oxon Benzo(k)fluoranthene 0.04989236400610467 8 +Transfluthrin Benzo(k)fluoranthene 0.018002716888237114 3 +cis-Cyfluthrin_isomer2 Benzo(k)fluoranthene 0.015564459811668157 2 +trans-Cyfluthrin_Isomer2 Benzo(k)fluoranthene 0.0045282892377611645 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Benzo(k)fluoranthene 0.34948894433779115 2 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Benzo(k)fluoranthene 0.5928069546592318 4 +Estragole Benzo(k)fluoranthene 0.13023807237796825 4 +Benzyl salicylate Benzo(k)fluoranthene 0.0038453117121254985 1 +Eucalyptol Benzo(k)fluoranthene 0.002696537442822844 1 +Coumarin Benzo(k)fluoranthene 0.12912122386995087 2 +Limonene Benzo(k)fluoranthene 0.004320716656971214 2 +Isomethyl-alpha-ionone Benzo(k)fluoranthene 0.023071349061237728 2 +delta-Iraldeine Benzo(k)fluoranthene 0.012132513018795733 4 +Safrole Benzo(k)fluoranthene 0.07603179843403607 5 +Cashmeran Benzo(k)fluoranthene 0.024879465358600656 5 +Celestolide Benzo(k)fluoranthene 0.006004462707254613 3 +Phantolide Benzo(k)fluoranthene 0.004863264592279183 3 +Thiobencarb Benzo(k)fluoranthene 0.007698444928410972 1 +Isoprocarb Benzo(k)fluoranthene 0.01668384629729298 1 +Linuron Benzo(k)fluoranthene 0.01596752237072134 2 +Metobromuron Benzo(k)fluoranthene 0.01112608068685151 2 +Monolinuron Benzo(k)fluoranthene 0.02339518395643066 3 +Pirimicarb Benzo(k)fluoranthene 0.0045574295693358415 1 +Boscalid Benzo(k)fluoranthene 0.004865752369934937 2 +Butafenacil Benzo(k)fluoranthene 0.003842981348972544 1 +Myclobutanil Benzo(k)fluoranthene 0.002371305280621388 1 +Terbumeton Benzo(k)fluoranthene 0.011595927369505446 4 +Rotenone Benzo(k)fluoranthene 0.004225173112119303 2 +Enilconazole Benzo(k)fluoranthene 0.0016504847458587732 1 +Buprofezin Benzo(k)fluoranthene 0.003095591935874004 1 +Ethofumesate Benzo(k)fluoranthene 0.004001999015890093 1 +Fenamidone Benzo(k)fluoranthene 0.007238048072503043 2 +Perylene Indeno[1,2,3-cd]pyrene 0.7922540002305708 7 +Phenanthrene Indeno[1,2,3-cd]pyrene 0.6580996660569725 6 +Anthracene Indeno[1,2,3-cd]pyrene 0.6781352031687041 6 +Acenaphthene Indeno[1,2,3-cd]pyrene 0.5622301082803729 5 +Fluoranthene Indeno[1,2,3-cd]pyrene 0.750619034229082 5 +Pyrene Indeno[1,2,3-cd]pyrene 0.7367851000088981 5 +para-Terphenyl Indeno[1,2,3-cd]pyrene 0.6694225704655018 5 +Benzo[b]naphtho[2,1-d]thiophene Indeno[1,2,3-cd]pyrene 0.5686845675829802 3 +2,3-Benzofluorene Indeno[1,2,3-cd]pyrene 0.3028630564690094 5 +Benzofluoranthene Indeno[1,2,3-cd]pyrene 0.7481649470967688 5 +Benzo(k)fluoranthene Indeno[1,2,3-cd]pyrene 0.8102494856685369 7 +Indeno[1,2,3-cd]pyrene Indeno[1,2,3-cd]pyrene 1.0 19 +Dibenzanthracene Indeno[1,2,3-cd]pyrene 0.8199760140435933 10 +Dicofol Indeno[1,2,3-cd]pyrene 0.0016691398645354205 2 +Benzophenone Indeno[1,2,3-cd]pyrene 0.11400267330107441 2 +4-Methylbenzophenone Indeno[1,2,3-cd]pyrene 0.004786755583319211 1 +2,6-Dichloro-4-nitroaniline Indeno[1,2,3-cd]pyrene 0.03229597615496397 1 +1-Methylphenanthrene Indeno[1,2,3-cd]pyrene 0.4342045019854072 5 +Triclosan Indeno[1,2,3-cd]pyrene 0.06271486143353752 4 +Drometrizole Indeno[1,2,3-cd]pyrene 0.07736353705677543 2 +Enzacamene Indeno[1,2,3-cd]pyrene 0.10148666422353657 6 +2,2',3,4,5,5',6-Heptachlorobiphenyl Indeno[1,2,3-cd]pyrene 0.0010464184775562462 1 +2,4,6-Trichlorobiphenyl Indeno[1,2,3-cd]pyrene 0.006038776377371451 1 +beta-Hexachlorocyclohexane Indeno[1,2,3-cd]pyrene 0.014208455810448153 3 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Indeno[1,2,3-cd]pyrene 0.004997145027798724 3 +Lindane Indeno[1,2,3-cd]pyrene 0.006889227619801917 3 +delta-Hexachlorocyclohexane Indeno[1,2,3-cd]pyrene 0.006367661591434993 3 +epsilon-Hexachlorocyclohexane Indeno[1,2,3-cd]pyrene 0.006860756171207791 3 +Pentachlorobenzene Indeno[1,2,3-cd]pyrene 0.020326556702641753 2 +Hexachlorobenzene Indeno[1,2,3-cd]pyrene 0.0019980137938721706 1 +2,4'-Dichlorodiphenyldichloroethane Indeno[1,2,3-cd]pyrene 0.01893436400084559 3 +2,4'-Dichlorodiphenyltrichloroethane Indeno[1,2,3-cd]pyrene 0.012074042591501364 3 +2,4,4'-Trichlorobiphenyl Indeno[1,2,3-cd]pyrene 0.007758924239174444 1 +2,2',4,4',5,5'-Hexachlorobiphenyl Indeno[1,2,3-cd]pyrene 0.06139734009106189 4 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Indeno[1,2,3-cd]pyrene 0.0006509986828794137 1 +2,2',5,5'-Tetrachlorobiphenyl Indeno[1,2,3-cd]pyrene 0.0015802691971698287 1 +2,3',4,6-Tetrachlorobiphenyl Indeno[1,2,3-cd]pyrene 0.0020795344733281537 1 +2,3',5',6-Tetrachlorobiphenyl Indeno[1,2,3-cd]pyrene 0.000985679668989835 1 +cis-Prallethrin Indeno[1,2,3-cd]pyrene 0.013477062688349905 1 +trans-Prallethrin Indeno[1,2,3-cd]pyrene 0.002072345301145367 2 +Fenpropathrin Indeno[1,2,3-cd]pyrene 0.0616984766063293 5 +cis-Phenothrin Indeno[1,2,3-cd]pyrene 0.0006148842013847184 1 +trans-Phenothrin Indeno[1,2,3-cd]pyrene 0.000924178239063293 1 +Flucythrinate_isomer2 Indeno[1,2,3-cd]pyrene 0.0007150042104006115 1 +trans-Fenvalerate Indeno[1,2,3-cd]pyrene 0.000490111160772897 1 +Chlorpyrifos oxon Indeno[1,2,3-cd]pyrene 0.06634704680635377 5 +Transfluthrin Indeno[1,2,3-cd]pyrene 0.017589466398759964 3 +cis-Allethrin Indeno[1,2,3-cd]pyrene 0.0006875027244596127 1 +cis-Cyfluthrin_isomer2 Indeno[1,2,3-cd]pyrene 0.012764090797328964 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Indeno[1,2,3-cd]pyrene 0.3043586482249086 3 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Indeno[1,2,3-cd]pyrene 0.5238619570008933 5 +Estragole Indeno[1,2,3-cd]pyrene 0.1659372712237456 1 +Benzyl salicylate Indeno[1,2,3-cd]pyrene 0.007630798425324507 2 +Eucalyptol Indeno[1,2,3-cd]pyrene 0.0033438913959490304 2 +Coumarin Indeno[1,2,3-cd]pyrene 0.07528579108565205 1 +Limonene Indeno[1,2,3-cd]pyrene 0.002303864028429755 1 +delta-Iraldeine Indeno[1,2,3-cd]pyrene 0.0013830372949880398 1 +Safrole Indeno[1,2,3-cd]pyrene 0.06928839118929304 2 +Cashmeran Indeno[1,2,3-cd]pyrene 0.0008663716176821001 1 +Celestolide Indeno[1,2,3-cd]pyrene 0.011258167798730892 3 +Phantolide Indeno[1,2,3-cd]pyrene 0.0031809865558351516 1 +Thiobencarb Indeno[1,2,3-cd]pyrene 0.01864947530105639 2 +Linuron Indeno[1,2,3-cd]pyrene 0.04233728793705003 7 +Metobromuron Indeno[1,2,3-cd]pyrene 0.02074453715226917 2 +Monolinuron Indeno[1,2,3-cd]pyrene 0.03790188864361993 2 +Benalaxyl Indeno[1,2,3-cd]pyrene 0.00281828068463243 1 +Boscalid Indeno[1,2,3-cd]pyrene 0.02644016329777656 4 +Butafenacil Indeno[1,2,3-cd]pyrene 0.0056199970047521594 1 +Myclobutanil Indeno[1,2,3-cd]pyrene 0.08129516973473505 4 +Picoxystrobin Indeno[1,2,3-cd]pyrene 0.0027356868832836678 1 +Terbumeton Indeno[1,2,3-cd]pyrene 0.009350507581034532 2 +Enilconazole Indeno[1,2,3-cd]pyrene 0.0020332400822848924 1 +Acibenzolar-S-methyl Indeno[1,2,3-cd]pyrene 0.004549444761642005 2 +Bupirimate Indeno[1,2,3-cd]pyrene 0.019566520426608218 3 +Buprofezin Indeno[1,2,3-cd]pyrene 0.0018627184673931463 1 +Ethofumesate Indeno[1,2,3-cd]pyrene 0.026853097806534283 4 +Fenamidone Indeno[1,2,3-cd]pyrene 0.004927768302894852 2 +Perylene Dibenzanthracene 0.8172966984973474 9 +Phenanthrene Dibenzanthracene 0.675673376446657 6 +Anthracene Dibenzanthracene 0.6919973774075341 6 +Acenaphthene Dibenzanthracene 0.47005731098834536 5 +Fluoranthene Dibenzanthracene 0.7259756763970292 6 +Pyrene Dibenzanthracene 0.700521353176283 5 +para-Terphenyl Dibenzanthracene 0.6803830915129208 6 +Benzo[b]naphtho[2,1-d]thiophene Dibenzanthracene 0.5427268316078041 4 +2,3-Benzofluorene Dibenzanthracene 0.19633631639148447 6 +Benzofluoranthene Dibenzanthracene 0.8164982097287123 7 +Benzo(k)fluoranthene Dibenzanthracene 0.8478925756517399 9 +Indeno[1,2,3-cd]pyrene Dibenzanthracene 0.8199760140435933 10 +Dibenzanthracene Dibenzanthracene 1.0 19 +Dicofol Dibenzanthracene 0.0013998851469024733 1 +Benzophenone Dibenzanthracene 0.06769186294082595 3 +4-Methylbenzophenone Dibenzanthracene 0.0035909569092362086 2 +2,6-Dichloro-4-nitroaniline Dibenzanthracene 0.11154214378189962 3 +1-Methylphenanthrene Dibenzanthracene 0.3572339007844688 7 +Triclosan Dibenzanthracene 0.10545287142802563 3 +Drometrizole Dibenzanthracene 0.04571787024608717 2 +Enzacamene Dibenzanthracene 0.09302288946209027 8 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Dibenzanthracene 0.003535265504955126 1 +Octrizole Dibenzanthracene 0.0008870850189291518 1 +2,2',3,4,5,5',6-Heptachlorobiphenyl Dibenzanthracene 0.0039672444822029 2 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Dibenzanthracene 0.0016827514741955523 1 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Dibenzanthracene 0.006454082861325456 4 +Lindane Dibenzanthracene 0.008219262508622038 4 +delta-Hexachlorocyclohexane Dibenzanthracene 0.006506568123243933 4 +epsilon-Hexachlorocyclohexane Dibenzanthracene 0.007296158910894975 4 +Pentachlorobenzene Dibenzanthracene 0.020097420484594546 2 +Hexachlorobenzene Dibenzanthracene 0.002619660038754836 1 +2,4'-Dichlorodiphenyldichloroethane Dibenzanthracene 0.0115434732502578 3 +2,4'-Dichlorodiphenyltrichloroethane Dibenzanthracene 0.013372422857099425 2 +2,2',4,5,5'-Pentachlorobiphenyl Dibenzanthracene 0.0008715504745513929 1 +2,2',3,4,4',5'-Hexachlorobiphenyl Dibenzanthracene 0.0011178660221692392 1 +2,2',4,4',5,5'-Hexachlorobiphenyl Dibenzanthracene 0.07301952711955365 3 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Dibenzanthracene 0.0029970884948745907 2 +2,2',5,5'-Tetrachlorobiphenyl Dibenzanthracene 0.0009272063278179762 1 +2,2',3,4',5-Pentachlorobiphenyl Dibenzanthracene 0.0016033633152696166 1 +2,3,3',4,5,6-Hexachlorobiphenyl Dibenzanthracene 0.0011769603156673188 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl Dibenzanthracene 0.0013124692122812932 1 +trans-Prallethrin Dibenzanthracene 0.009360749439890965 4 +cis-Resmethrin Dibenzanthracene 0.005501918788031184 2 +Fenpropathrin Dibenzanthracene 0.09021310117780046 5 +cis-Cyphenothrin Dibenzanthracene 0.004819188086955882 2 +Flucythrinate_isomer2 Dibenzanthracene 0.0014723466691533118 2 +trans-Fenvalerate Dibenzanthracene 0.001215448793259116 1 +Deltamethrin Dibenzanthracene 0.0010895837860494609 1 +Chlorpyrifos oxon Dibenzanthracene 0.0713989546947695 5 +Transfluthrin Dibenzanthracene 0.01678010561985669 3 +cis-Cypermethrin_isomer2 Dibenzanthracene 0.0006938344711849388 1 +trans-Cypermethrin_isomer2 Dibenzanthracene 0.0019809102702171687 1 +cis-Cyfluthrin_isomer2 Dibenzanthracene 0.015039317004137553 3 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Dibenzanthracene 0.3008604992737828 2 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Dibenzanthracene 0.5396603811737175 4 +Estragole Dibenzanthracene 0.09721314231717013 4 +Benzyl salicylate Dibenzanthracene 0.0064433590644587405 1 +Camphor Dibenzanthracene 0.002495762365793623 1 +Eucalyptol Dibenzanthracene 0.002530635163215663 1 +Coumarin Dibenzanthracene 0.11741743469427213 1 +Limonene Dibenzanthracene 0.0047012901948587866 2 +delta-Iraldeine Dibenzanthracene 0.007604309129300225 3 +Safrole Dibenzanthracene 0.06576906138909897 4 +Cashmeran Dibenzanthracene 0.0034990544926896128 2 +Celestolide Dibenzanthracene 0.009331819642982717 2 +Phantolide Dibenzanthracene 0.0029237236298542434 1 +Thiobencarb Dibenzanthracene 0.012899824156074642 1 +Isoprocarb Dibenzanthracene 0.028587676600910845 2 +Linuron Dibenzanthracene 0.03246871478787902 4 +Metobromuron Dibenzanthracene 0.029385061735434596 3 +Monolinuron Dibenzanthracene 0.05371039403279586 3 +Pirimicarb Dibenzanthracene 0.006445798274068568 1 +Benzoximate Dibenzanthracene 0.003007844067592539 1 +Boscalid Dibenzanthracene 0.017556713889013604 3 +Butafenacil Dibenzanthracene 0.06489132663333422 2 +Myclobutanil Dibenzanthracene 0.009366116704298485 4 +Oxadixyl Dibenzanthracene 0.0006112163321522216 1 +Terbumeton Dibenzanthracene 0.02289609479470422 4 +Bupirimate Dibenzanthracene 0.01895236821118636 3 +Buprofezin Dibenzanthracene 0.010331218772150185 3 +Ethofumesate Dibenzanthracene 0.046937164657672496 4 +Fenamidone Dibenzanthracene 0.0071872334678916685 2 +Benzo[b]naphtho[2,1-d]thiophene Dicofol 0.0012121434465872125 1 +2,3-Benzofluorene Dicofol 0.03433300335610451 1 +Indeno[1,2,3-cd]pyrene Dicofol 0.0016691398645354205 2 +Dibenzanthracene Dicofol 0.0013998851469024733 1 +Dicofol Dicofol 1.0 66 +2,4,6-Tribromophenol Dicofol 0.006053060462405348 4 +1-Methylphenanthrene Dicofol 0.018168556173317838 1 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Dicofol 0.0003037902867160324 2 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Dicofol 0.012097227562693241 16 +2,4'-Dichlorodiphenyldichloroethane Dicofol 0.002012737429080792 1 +Bifenthrin Dicofol 6.145939160975022e-05 1 +cis-Cyphenothrin Dicofol 0.0005487419970914719 2 +Flucythrinate_isomer1 Dicofol 0.00033474009014240806 1 +Flucythrinate_isomer2 Dicofol 0.00020770270238924782 1 +cis-Fenvalerate Dicofol 0.0008562520059980059 2 +trans-Fenvalerate Dicofol 0.0007478203392494404 1 +trans-Cypermethrin_isomer2 Dicofol 7.205934412291985e-05 1 +cis-Cyfluthrin_isomer2 Dicofol 0.00048806197903826775 1 +trans-Cyfluthrin_Isomer2 Dicofol 0.0006042208870608913 1 +Picoxystrobin Dicofol 0.00023850245122666072 1 +Rotenone Dicofol 0.000406980087738081 1 +Perylene Benzophenone 0.08849313203633093 3 +Phenanthrene Benzophenone 0.1720257687022884 3 +Anthracene Benzophenone 0.16704372909180293 5 +Acenaphthene Benzophenone 0.39796045561021 3 +Fluoranthene Benzophenone 0.2075323052501141 2 +Pyrene Benzophenone 0.22806254596611783 2 +para-Terphenyl Benzophenone 0.255910857330552 6 +Benzo[b]naphtho[2,1-d]thiophene Benzophenone 0.14730759421617515 2 +2,3-Benzofluorene Benzophenone 0.433437337330284 4 +Benzofluoranthene Benzophenone 0.01172671823029404 3 +Benzo(k)fluoranthene Benzophenone 0.08262402969078358 3 +Indeno[1,2,3-cd]pyrene Benzophenone 0.11400267330107441 2 +Dibenzanthracene Benzophenone 0.06769186294082595 3 +Benzophenone Benzophenone 1.0 21 +4-Methylbenzophenone Benzophenone 0.7483985411202837 11 +2,4,6-Tribromophenol Benzophenone 0.0005367301626820615 1 +2,6-Dichloro-4-nitroaniline Benzophenone 0.05509629872442465 5 +1-Methylphenanthrene Benzophenone 0.38954668244622775 6 +Triclosan Benzophenone 0.009507644986718113 2 +Drometrizole Benzophenone 0.17890101924399138 6 +Enzacamene Benzophenone 0.070482855533577 16 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Benzophenone 0.004190971631322698 1 +1,2,7,9-Tetrachlorodibenzofuran Benzophenone 0.00040714983913707486 1 +2,2',3,4,5,5',6-Heptachlorobiphenyl Benzophenone 0.007831184298586941 4 +2,4,6-Trichlorobiphenyl Benzophenone 0.010141050210584708 3 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Benzophenone 0.0035745756793947674 3 +Mirex Benzophenone 0.000735293984202452 1 +beta-Hexachlorocyclohexane Benzophenone 0.006130641011878299 3 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Benzophenone 0.002985310400510321 3 +Lindane Benzophenone 0.0027246061857151625 2 +delta-Hexachlorocyclohexane Benzophenone 0.002511360569944139 2 +epsilon-Hexachlorocyclohexane Benzophenone 0.0034189279584077264 3 +Pentachlorobenzene Benzophenone 0.018780430867357808 3 +Hexachlorobenzene Benzophenone 0.008250955576025827 2 +2,4'-Dichlorodiphenyldichloroethylene Benzophenone 0.00014746487459311007 1 +2,4'-Dichlorodiphenyldichloroethane Benzophenone 0.004103717379576695 2 +2,4'-Dichlorodiphenyltrichloroethane Benzophenone 0.0007131591844600223 3 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Benzophenone 0.0007855890218434461 1 +2,2',4,5,5'-Pentachlorobiphenyl Benzophenone 0.0032631525706295207 3 +2,2',3,4,4',5'-Hexachlorobiphenyl Benzophenone 0.0037281646928297107 3 +2,2',4,4',5,5'-Hexachlorobiphenyl Benzophenone 0.0009878996634264578 3 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Benzophenone 0.006104828377873458 4 +2,2',5,5'-Tetrachlorobiphenyl Benzophenone 0.0023158380883554525 3 +2,3',4,6-Tetrachlorobiphenyl Benzophenone 0.00028019714776983 1 +2,3',5',6-Tetrachlorobiphenyl Benzophenone 0.00047700690869775477 1 +2,2',3,4',5-Pentachlorobiphenyl Benzophenone 0.004553894722023777 4 +2,3',4,4',5',6-Hexachlorobiphenyl Benzophenone 0.001257536370659549 2 +2,3,3',4,5,6-Hexachlorobiphenyl Benzophenone 0.001828328596924355 4 +2,3,3',4',5',6-Hexachlorobiphenyl Benzophenone 0.0009972279014523525 2 +2,3,3',4',5,6-Hexachlorobiphenyl Benzophenone 0.00014464579329809417 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl Benzophenone 0.0024976817874230294 3 +cis-Prallethrin Benzophenone 0.015557702507530186 1 +trans-Prallethrin Benzophenone 0.00025554006092283173 1 +cis-Cyphenothrin Benzophenone 0.00033368020737881886 1 +Deltamethrin Benzophenone 0.0003600841126294406 1 +Chlorpyrifos oxon Benzophenone 0.01975346948952687 9 +Transfluthrin Benzophenone 0.009338571415306751 2 +cis-Allethrin Benzophenone 0.00015730914419347366 1 +trans-Cypermethrin_isomer2 Benzophenone 0.0008617151112408824 2 +cis-Cyfluthrin_isomer1 Benzophenone 7.751934913468617e-05 1 +cis-Cyfluthrin_isomer2 Benzophenone 0.0015536515685051799 3 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Benzophenone 0.023057630203106614 2 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Benzophenone 0.03576124722204049 2 +Estragole Benzophenone 0.3058771997362749 6 +Benzyl benzoate Benzophenone 0.020371889233062462 4 +Benzyl cinnamate Benzophenone 0.0066721002114815495 3 +Benzyl salicylate Benzophenone 0.0002817939013208297 1 +Camphor Benzophenone 0.0011389209442002933 2 +Eucalyptol Benzophenone 0.06244559792134968 4 +Coumarin Benzophenone 0.02509161558062278 2 +Limonene Benzophenone 0.009930108262664564 7 +Isomethyl-alpha-ionone Benzophenone 0.004648027564729531 3 +delta-Iraldeine Benzophenone 0.016973226060843633 7 +Safrole Benzophenone 0.15285086128742875 8 +Cashmeran Benzophenone 0.03577016437997416 10 +Celestolide Benzophenone 0.007621170312573415 5 +Phantolide Benzophenone 0.004980641877311987 5 +Propham Benzophenone 0.01681233459405117 3 +Propoxur Benzophenone 0.009894376496558685 2 +Thiobencarb Benzophenone 0.00025956040548330713 1 +Linuron Benzophenone 0.021886692422782194 7 +Metobromuron Benzophenone 0.028341866817288522 5 +Monolinuron Benzophenone 0.021832026442691537 5 +Pirimicarb Benzophenone 0.00020320825945838042 1 +Benalaxyl Benzophenone 7.88350181013205e-05 1 +Boscalid Benzophenone 0.000761287118673183 2 +Myclobutanil Benzophenone 0.006500612589461042 5 +Oxadixyl Benzophenone 0.000572823937051084 2 +Picoxystrobin Benzophenone 0.0015957816567687348 3 +Terbumeton Benzophenone 0.007354928102602901 5 +Rotenone Benzophenone 9.93118015167888e-05 1 +Enilconazole Benzophenone 0.032089510161029976 3 +Acibenzolar-S-methyl Benzophenone 0.001537237467333919 2 +Bupirimate Benzophenone 0.015822689504649805 5 +Buprofezin Benzophenone 0.003020648798786029 4 +Carboxin Benzophenone 0.0019384975260878115 1 +Ethofumesate Benzophenone 0.003577411274444052 2 +Fenamidone Benzophenone 0.07913720198135349 3 +Perylene 4-Methylbenzophenone 0.0040900408841154 2 +Phenanthrene 4-Methylbenzophenone 0.017013255636244982 4 +Anthracene 4-Methylbenzophenone 0.02017915603596343 6 +Acenaphthene 4-Methylbenzophenone 0.017018356257655326 1 +Fluoranthene 4-Methylbenzophenone 0.014972578114224299 2 +Pyrene 4-Methylbenzophenone 0.017023996291503182 2 +para-Terphenyl 4-Methylbenzophenone 0.21186687320388356 6 +Benzo[b]naphtho[2,1-d]thiophene 4-Methylbenzophenone 0.01597966561619336 5 +2,3-Benzofluorene 4-Methylbenzophenone 0.019239956274875306 2 +Benzofluoranthene 4-Methylbenzophenone 0.0017532183164718155 2 +Benzo(k)fluoranthene 4-Methylbenzophenone 0.0037517486463532956 2 +Indeno[1,2,3-cd]pyrene 4-Methylbenzophenone 0.004786755583319211 1 +Dibenzanthracene 4-Methylbenzophenone 0.0035909569092362086 2 +Benzophenone 4-Methylbenzophenone 0.7483985411202837 11 +4-Methylbenzophenone 4-Methylbenzophenone 1.0 23 +2,6-Dichloro-4-nitroaniline 4-Methylbenzophenone 0.014660575500140854 6 +1-Methylphenanthrene 4-Methylbenzophenone 0.030364249497011647 5 +Triclosan 4-Methylbenzophenone 0.0025236827882971526 3 +Drometrizole 4-Methylbenzophenone 0.03176887107279285 5 +Enzacamene 4-Methylbenzophenone 0.14690028994046275 19 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 4-Methylbenzophenone 0.454058261625239 3 +1,2,7,9-Tetrachlorodibenzofuran 4-Methylbenzophenone 0.00034133218808738574 1 +2,2',3,4,5,5',6-Heptachlorobiphenyl 4-Methylbenzophenone 0.013932063312172685 4 +2,4,6-Trichlorobiphenyl 4-Methylbenzophenone 0.011603085960897003 4 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 4-Methylbenzophenone 0.003413476883198028 4 +beta-Hexachlorocyclohexane 4-Methylbenzophenone 0.009400069798370027 4 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane 4-Methylbenzophenone 0.012899548943804313 5 +Lindane 4-Methylbenzophenone 0.012501887432353276 4 +delta-Hexachlorocyclohexane 4-Methylbenzophenone 0.012269860716841654 4 +epsilon-Hexachlorocyclohexane 4-Methylbenzophenone 0.013227342204109482 5 +Pentachlorobenzene 4-Methylbenzophenone 0.010904134015798189 4 +Hexachlorobenzene 4-Methylbenzophenone 0.018020755655145146 3 +2,4'-Dichlorodiphenyldichloroethylene 4-Methylbenzophenone 0.0005913200955358729 1 +2,4'-Dichlorodiphenyldichloroethane 4-Methylbenzophenone 0.00986772390505048 4 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 4-Methylbenzophenone 0.008765422928682761 2 +2,2',4,5,5'-Pentachlorobiphenyl 4-Methylbenzophenone 0.006829370252789226 5 +2,3',4,4',5-Pentachlorobiphenyl 4-Methylbenzophenone 0.0004575401543376304 2 +2,2',3,4,4',5'-Hexachlorobiphenyl 4-Methylbenzophenone 0.006807120920937916 5 +2,2',4,4',5,5'-Hexachlorobiphenyl 4-Methylbenzophenone 0.004403262101749288 2 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 4-Methylbenzophenone 0.009167736189038576 4 +2,2',5,5'-Tetrachlorobiphenyl 4-Methylbenzophenone 0.005418703121131172 4 +2,3',4,6-Tetrachlorobiphenyl 4-Methylbenzophenone 0.0012896138629281484 2 +2,3',5',6-Tetrachlorobiphenyl 4-Methylbenzophenone 0.0020859057659371426 2 +2,2',3,4',5-Pentachlorobiphenyl 4-Methylbenzophenone 0.008901752905838388 5 +3,3',4,5,5'-Pentachlorobiphenyl 4-Methylbenzophenone 0.00020443287280913188 1 +2,3',4,4',5',6-Hexachlorobiphenyl 4-Methylbenzophenone 0.0029007327848312903 3 +2,3,3',4,5,6-Hexachlorobiphenyl 4-Methylbenzophenone 0.004099409425322855 6 +2,3,3',4',5',6-Hexachlorobiphenyl 4-Methylbenzophenone 0.002333894714387482 3 +2,3,3',4',5,6-Hexachlorobiphenyl 4-Methylbenzophenone 0.0005800158481665128 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl 4-Methylbenzophenone 0.0029934046692880437 3 +cis-Prallethrin 4-Methylbenzophenone 0.0166136679602503 1 +trans-Prallethrin 4-Methylbenzophenone 0.0001690862014307517 1 +cis-Tetramethrin 4-Methylbenzophenone 0.0009573008464373306 2 +Fenpropathrin 4-Methylbenzophenone 0.017577106383059045 1 +trans-Phenothrin 4-Methylbenzophenone 6.936952519183004e-05 1 +cis-Cyphenothrin 4-Methylbenzophenone 0.0004564756954246037 1 +Deltamethrin 4-Methylbenzophenone 0.0025520855003121528 3 +Chlorpyrifos oxon 4-Methylbenzophenone 0.007802243044932812 6 +Transfluthrin 4-Methylbenzophenone 0.000933355578042268 2 +cis-Allethrin 4-Methylbenzophenone 5.3710308308118855e-05 1 +trans-Cypermethrin_isomer2 4-Methylbenzophenone 0.0016159930336601647 3 +cis-Cyfluthrin_isomer1 4-Methylbenzophenone 0.000331340325054666 1 +trans-Cyfluthrin_isomer1 4-Methylbenzophenone 0.00013530926180626098 1 +cis-Cyfluthrin_isomer2 4-Methylbenzophenone 0.0008313835353004529 4 +trans-Cyfluthrin_Isomer2 4-Methylbenzophenone 0.000979051677615082 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 4-Methylbenzophenone 0.007030907391875099 4 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 4-Methylbenzophenone 0.005066700148817987 3 +Estragole 4-Methylbenzophenone 0.08983267238561103 9 +Benzyl benzoate 4-Methylbenzophenone 0.03909095251332548 4 +Benzyl cinnamate 4-Methylbenzophenone 0.023917245329784755 4 +Benzyl salicylate 4-Methylbenzophenone 0.0009458242185579494 1 +Camphor 4-Methylbenzophenone 0.03307824451325605 3 +Eucalyptol 4-Methylbenzophenone 0.30755603820926647 6 +Limonene 4-Methylbenzophenone 0.09948257522786408 7 +Isomethyl-alpha-ionone 4-Methylbenzophenone 0.04665634767601388 6 +delta-Iraldeine 4-Methylbenzophenone 0.07835595970555077 8 +Safrole 4-Methylbenzophenone 0.0408674722335682 6 +Cashmeran 4-Methylbenzophenone 0.3560840010563466 13 +Celestolide 4-Methylbenzophenone 0.4377855442214253 8 +Phantolide 4-Methylbenzophenone 0.4719952650174602 7 +Propham 4-Methylbenzophenone 0.0055786005777489055 2 +Propoxur 4-Methylbenzophenone 0.007928192648778276 2 +Thiobencarb 4-Methylbenzophenone 0.001364163714248915 3 +Isoprocarb 4-Methylbenzophenone 0.0002431872613026578 1 +Linuron 4-Methylbenzophenone 0.0098587377580896 3 +Metobromuron 4-Methylbenzophenone 0.01318363063567062 3 +Monolinuron 4-Methylbenzophenone 0.010580008009848983 3 +Pirimicarb 4-Methylbenzophenone 0.003078902073190011 2 +Benalaxyl 4-Methylbenzophenone 0.03436731446866057 5 +Boscalid 4-Methylbenzophenone 0.008394110491725145 1 +Myclobutanil 4-Methylbenzophenone 0.01363436973167736 6 +Oxadixyl 4-Methylbenzophenone 0.0020610186038353194 2 +Picoxystrobin 4-Methylbenzophenone 0.011174013722438276 5 +Terbumeton 4-Methylbenzophenone 0.3159398854040644 7 +Enilconazole 4-Methylbenzophenone 0.052959950174165306 5 +Acibenzolar-S-methyl 4-Methylbenzophenone 0.0016320011848117604 2 +Bupirimate 4-Methylbenzophenone 0.02513401812314624 5 +Buprofezin 4-Methylbenzophenone 0.0033367996063027694 2 +Carboxin 4-Methylbenzophenone 0.008703642638199748 2 +Ethofumesate 4-Methylbenzophenone 0.009870967110749751 2 +Fenamidone 4-Methylbenzophenone 0.06304990188039904 5 +Phenanthrene 2,4,6-Tribromophenol 0.005434303132218305 2 +Anthracene 2,4,6-Tribromophenol 0.005267937592972814 2 +para-Terphenyl 2,4,6-Tribromophenol 0.0024844343236960415 1 +2,3-Benzofluorene 2,4,6-Tribromophenol 0.001941547158051917 1 +Benzofluoranthene 2,4,6-Tribromophenol 0.002705950478047993 1 +Benzo(k)fluoranthene 2,4,6-Tribromophenol 0.0016871384761049332 1 +Dicofol 2,4,6-Tribromophenol 0.006053060462405348 4 +Benzophenone 2,4,6-Tribromophenol 0.0005367301626820615 1 +2,4,6-Tribromophenol 2,4,6-Tribromophenol 1.0 77 +2,6-Dichloro-4-nitroaniline 2,4,6-Tribromophenol 0.02412281237248291 5 +1-Methylphenanthrene 2,4,6-Tribromophenol 0.006013011427261713 1 +Triclosan 2,4,6-Tribromophenol 0.047667787376809996 15 +Enzacamene 2,4,6-Tribromophenol 0.00039496461398916066 1 +1,2,7,9-Tetrachlorodibenzofuran 2,4,6-Tribromophenol 0.01910441589108012 8 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,4,6-Tribromophenol 0.03148087251914163 14 +2,4,6-Trichlorobiphenyl 2,4,6-Tribromophenol 0.06248703615715576 7 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,4,6-Tribromophenol 0.0624287848329897 29 +Mirex 2,4,6-Tribromophenol 0.012651710377274248 6 +Pentachlorobenzene 2,4,6-Tribromophenol 0.11313608767565092 6 +Hexachlorobenzene 2,4,6-Tribromophenol 0.09917137953174263 6 +2,4'-Dichlorodiphenyldichloroethylene 2,4,6-Tribromophenol 0.02104454279757568 7 +2,4'-Dichlorodiphenyldichloroethane 2,4,6-Tribromophenol 0.0020568688649621625 1 +2,4'-Dichlorodiphenyltrichloroethane 2,4,6-Tribromophenol 0.040161401646893684 11 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,4,6-Tribromophenol 0.0055677150946531325 4 +2,4,4'-Trichlorobiphenyl 2,4,6-Tribromophenol 0.06750862263503107 7 +2,2',4,5,5'-Pentachlorobiphenyl 2,4,6-Tribromophenol 0.02893330624671981 7 +2,3',4,4',5-Pentachlorobiphenyl 2,4,6-Tribromophenol 0.031697461587076224 5 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,4,6-Tribromophenol 0.03250273639637616 10 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,4,6-Tribromophenol 0.20337813822351672 19 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,4,6-Tribromophenol 0.04188242300260232 16 +2,2',5,5'-Tetrachlorobiphenyl 2,4,6-Tribromophenol 0.02751283652196366 8 +2,3',4,6-Tetrachlorobiphenyl 2,4,6-Tribromophenol 0.03715096409552081 9 +2,3',5',6-Tetrachlorobiphenyl 2,4,6-Tribromophenol 0.032758698621583586 6 +2,2',3,4',5-Pentachlorobiphenyl 2,4,6-Tribromophenol 0.029945251391413304 9 +2,3,3',4,5-Pentachlorobiphenyl 2,4,6-Tribromophenol 0.03141567160663717 6 +3,3',4,5,5'-Pentachlorobiphenyl 2,4,6-Tribromophenol 0.037205613908455726 5 +2,3',4,4',5',6-Hexachlorobiphenyl 2,4,6-Tribromophenol 0.038805255186813686 11 +2,3,3',4,5,6-Hexachlorobiphenyl 2,4,6-Tribromophenol 0.03455494670089082 10 +2,3,3',4',5',6-Hexachlorobiphenyl 2,4,6-Tribromophenol 0.037431839677346625 10 +2,3,3',4',5,6-Hexachlorobiphenyl 2,4,6-Tribromophenol 0.02998264018544258 9 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,4,6-Tribromophenol 0.0398332830070199 13 +cis-Prallethrin 2,4,6-Tribromophenol 0.006040901555197779 6 +trans-Prallethrin 2,4,6-Tribromophenol 0.0038902884646833144 2 +trans-Resmethrin 2,4,6-Tribromophenol 0.0645295939337865 11 +cis-Phenothrin 2,4,6-Tribromophenol 0.0019672745927893226 2 +trans-Phenothrin 2,4,6-Tribromophenol 0.0006421646542760489 2 +Chlorpyrifos oxon 2,4,6-Tribromophenol 0.02222980411740443 9 +cis-Allethrin 2,4,6-Tribromophenol 0.0018517432926059398 3 +trans-Allethrin 2,4,6-Tribromophenol 0.0010749512368904385 2 +trans-Cypermethrin_isomer1 2,4,6-Tribromophenol 0.0016225950688379372 1 +cis-Cypermethrin_isomer2 2,4,6-Tribromophenol 0.0004525991234747953 1 +trans-Cypermethrin_isomer2 2,4,6-Tribromophenol 0.0019356714827925801 3 +cis-Cyfluthrin_isomer2 2,4,6-Tribromophenol 0.0007538435822843642 1 +trans-Cyfluthrin_Isomer2 2,4,6-Tribromophenol 0.0003460628759717886 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,4,6-Tribromophenol 0.0010331134229019897 3 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,4,6-Tribromophenol 0.004526226422486214 8 +Estragole 2,4,6-Tribromophenol 0.007652663038239494 1 +Coumarin 2,4,6-Tribromophenol 0.0022132099386291434 1 +Limonene 2,4,6-Tribromophenol 0.0005098374779564526 1 +Safrole 2,4,6-Tribromophenol 0.008002659507285176 1 +Iprovalicarb isomer 2 2,4,6-Tribromophenol 0.2855556607075043 6 +Thiobencarb 2,4,6-Tribromophenol 0.00013844181553947203 1 +Isoprocarb 2,4,6-Tribromophenol 0.0007536088454168457 1 +Linuron 2,4,6-Tribromophenol 0.0030145134913660016 4 +Metobromuron 2,4,6-Tribromophenol 0.00343497390741371 3 +Monolinuron 2,4,6-Tribromophenol 0.001543096953656982 2 +Boscalid 2,4,6-Tribromophenol 0.0006277168551256998 1 +Myclobutanil 2,4,6-Tribromophenol 0.0018187639829627521 1 +Rotenone 2,4,6-Tribromophenol 0.010209596812650898 3 +Acibenzolar-S-methyl 2,4,6-Tribromophenol 0.001036705587909716 1 +Bupirimate 2,4,6-Tribromophenol 0.04942958580494405 3 +Ethofumesate 2,4,6-Tribromophenol 0.040875113166139176 3 +Fenamidone 2,4,6-Tribromophenol 0.006318930777064041 3 +Perylene 2,6-Dichloro-4-nitroaniline 0.06076643210788908 4 +Phenanthrene 2,6-Dichloro-4-nitroaniline 0.09388409497296325 4 +Anthracene 2,6-Dichloro-4-nitroaniline 0.08760997033708308 4 +Acenaphthene 2,6-Dichloro-4-nitroaniline 0.013014740414810546 3 +Fluoranthene 2,6-Dichloro-4-nitroaniline 0.0410821589832268 3 +Pyrene 2,6-Dichloro-4-nitroaniline 0.03115003702575934 1 +para-Terphenyl 2,6-Dichloro-4-nitroaniline 0.15446725244990617 5 +Benzo[b]naphtho[2,1-d]thiophene 2,6-Dichloro-4-nitroaniline 0.04476812451497182 4 +2,3-Benzofluorene 2,6-Dichloro-4-nitroaniline 0.013876198720362354 5 +Benzofluoranthene 2,6-Dichloro-4-nitroaniline 0.12291993657993028 4 +Benzo(k)fluoranthene 2,6-Dichloro-4-nitroaniline 0.08558540190476768 4 +Indeno[1,2,3-cd]pyrene 2,6-Dichloro-4-nitroaniline 0.03229597615496397 1 +Dibenzanthracene 2,6-Dichloro-4-nitroaniline 0.11154214378189962 3 +Benzophenone 2,6-Dichloro-4-nitroaniline 0.05509629872442465 5 +4-Methylbenzophenone 2,6-Dichloro-4-nitroaniline 0.014660575500140854 6 +2,4,6-Tribromophenol 2,6-Dichloro-4-nitroaniline 0.02412281237248291 5 +2,6-Dichloro-4-nitroaniline 2,6-Dichloro-4-nitroaniline 1.0 72 +1-Methylphenanthrene 2,6-Dichloro-4-nitroaniline 0.0290243954916633 6 +Triclosan 2,6-Dichloro-4-nitroaniline 0.01790562396030412 11 +Drometrizole 2,6-Dichloro-4-nitroaniline 0.12602240741034332 6 +Enzacamene 2,6-Dichloro-4-nitroaniline 0.07683501991304836 12 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 2,6-Dichloro-4-nitroaniline 0.012866669200786171 2 +Octrizole 2,6-Dichloro-4-nitroaniline 0.0725641546530728 1 +1,2,7,9-Tetrachlorodibenzofuran 2,6-Dichloro-4-nitroaniline 0.036765675142189216 4 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,6-Dichloro-4-nitroaniline 0.03330260743490066 10 +2,4,6-Trichlorobiphenyl 2,6-Dichloro-4-nitroaniline 0.014581555423662922 9 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,6-Dichloro-4-nitroaniline 0.022823375758812853 8 +Mirex 2,6-Dichloro-4-nitroaniline 0.0083171818168992 2 +beta-Hexachlorocyclohexane 2,6-Dichloro-4-nitroaniline 0.0002556045344442958 2 +Pentachlorobenzene 2,6-Dichloro-4-nitroaniline 0.022020249702455436 10 +Hexachlorobenzene 2,6-Dichloro-4-nitroaniline 0.006174753827283636 6 +2,4'-Dichlorodiphenyldichloroethylene 2,6-Dichloro-4-nitroaniline 0.003990511136093737 5 +2,4'-Dichlorodiphenyldichloroethane 2,6-Dichloro-4-nitroaniline 0.019152869609908835 3 +2,4'-Dichlorodiphenyltrichloroethane 2,6-Dichloro-4-nitroaniline 0.028892270519706133 11 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,6-Dichloro-4-nitroaniline 0.01567168166409329 6 +2,4,4'-Trichlorobiphenyl 2,6-Dichloro-4-nitroaniline 0.01052221378584088 7 +2,2',4,5,5'-Pentachlorobiphenyl 2,6-Dichloro-4-nitroaniline 0.011217216485359121 7 +2,3',4,4',5-Pentachlorobiphenyl 2,6-Dichloro-4-nitroaniline 0.005424653616812808 5 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,6-Dichloro-4-nitroaniline 0.01599927524589099 8 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,6-Dichloro-4-nitroaniline 0.062487592063926845 7 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,6-Dichloro-4-nitroaniline 0.02826512654930173 9 +2,2',5,5'-Tetrachlorobiphenyl 2,6-Dichloro-4-nitroaniline 0.01033772279883704 8 +2,3',4,6-Tetrachlorobiphenyl 2,6-Dichloro-4-nitroaniline 0.004733709428191487 7 +2,3',5',6-Tetrachlorobiphenyl 2,6-Dichloro-4-nitroaniline 0.0030732405527375555 4 +2,2',3,4',5-Pentachlorobiphenyl 2,6-Dichloro-4-nitroaniline 0.016783181890613428 7 +2,3,3',4,5-Pentachlorobiphenyl 2,6-Dichloro-4-nitroaniline 0.004003950033761881 4 +3,3',4,5,5'-Pentachlorobiphenyl 2,6-Dichloro-4-nitroaniline 0.00453209705755011 4 +2,3',4,4',5',6-Hexachlorobiphenyl 2,6-Dichloro-4-nitroaniline 0.007305380531072601 6 +2,3,3',4,5,6-Hexachlorobiphenyl 2,6-Dichloro-4-nitroaniline 0.01773219055243733 11 +2,3,3',4',5',6-Hexachlorobiphenyl 2,6-Dichloro-4-nitroaniline 0.007153559929764287 6 +2,3,3',4',5,6-Hexachlorobiphenyl 2,6-Dichloro-4-nitroaniline 0.006031103781943743 4 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,6-Dichloro-4-nitroaniline 0.020556135862225575 9 +cis-Prallethrin 2,6-Dichloro-4-nitroaniline 0.004461017980772748 2 +trans-Prallethrin 2,6-Dichloro-4-nitroaniline 0.0015897128827452962 1 +trans-Resmethrin 2,6-Dichloro-4-nitroaniline 0.0007985905428104143 3 +cis-Tetramethrin 2,6-Dichloro-4-nitroaniline 0.0031969599056281615 3 +cis-Phenothrin 2,6-Dichloro-4-nitroaniline 0.0030324631677645284 5 +trans-Phenothrin 2,6-Dichloro-4-nitroaniline 0.0009598498039847676 3 +Deltamethrin 2,6-Dichloro-4-nitroaniline 0.005331660351007394 3 +Chlorpyrifos oxon 2,6-Dichloro-4-nitroaniline 0.17119253502039386 17 +cis-Allethrin 2,6-Dichloro-4-nitroaniline 0.0012846629246096892 3 +trans-Allethrin 2,6-Dichloro-4-nitroaniline 0.0032895192632849475 4 +cis-Cypermethrin_isomer2 2,6-Dichloro-4-nitroaniline 0.002355761599899925 3 +trans-Cypermethrin_isomer2 2,6-Dichloro-4-nitroaniline 0.01115655896991165 6 +cis-Cyfluthrin_isomer1 2,6-Dichloro-4-nitroaniline 0.0032599270227408597 4 +trans-Cyfluthrin_isomer1 2,6-Dichloro-4-nitroaniline 0.0005722914499201111 1 +cis-Cyfluthrin_isomer2 2,6-Dichloro-4-nitroaniline 0.0011056218380623164 1 +trans-Cyfluthrin_Isomer2 2,6-Dichloro-4-nitroaniline 0.00125202945793276 2 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,6-Dichloro-4-nitroaniline 0.0076627523356734 9 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,6-Dichloro-4-nitroaniline 0.0065954876485367535 10 +Estragole 2,6-Dichloro-4-nitroaniline 0.05540582767889905 10 +Benzyl benzoate 2,6-Dichloro-4-nitroaniline 0.04314064798796677 4 +Benzyl cinnamate 2,6-Dichloro-4-nitroaniline 0.1105082116018659 6 +Benzyl salicylate 2,6-Dichloro-4-nitroaniline 0.0009800317872075259 1 +Camphor 2,6-Dichloro-4-nitroaniline 0.08172251636293043 5 +Eucalyptol 2,6-Dichloro-4-nitroaniline 0.09465765321002464 8 +Coumarin 2,6-Dichloro-4-nitroaniline 0.34542929919277615 3 +Limonene 2,6-Dichloro-4-nitroaniline 0.05588256379251382 7 +Isomethyl-alpha-ionone 2,6-Dichloro-4-nitroaniline 0.07992764582706312 4 +delta-Iraldeine 2,6-Dichloro-4-nitroaniline 0.050744863993523334 8 +Safrole 2,6-Dichloro-4-nitroaniline 0.27781610677984525 9 +Cashmeran 2,6-Dichloro-4-nitroaniline 0.05052257158133107 9 +Celestolide 2,6-Dichloro-4-nitroaniline 0.038314934985391444 7 +Phantolide 2,6-Dichloro-4-nitroaniline 0.020681133172007583 6 +Iprovalicarb isomer 2 2,6-Dichloro-4-nitroaniline 0.0004059032086177284 1 +Propham 2,6-Dichloro-4-nitroaniline 0.002897699502998529 1 +Propoxur 2,6-Dichloro-4-nitroaniline 0.10524025428157635 3 +Isoprocarb 2,6-Dichloro-4-nitroaniline 0.02172702730312946 2 +Linuron 2,6-Dichloro-4-nitroaniline 0.015688697116478374 19 +Metobromuron 2,6-Dichloro-4-nitroaniline 0.02286462409388302 8 +Monolinuron 2,6-Dichloro-4-nitroaniline 0.015512166176950499 7 +Pirimicarb 2,6-Dichloro-4-nitroaniline 0.008645399658938355 2 +Benalaxyl 2,6-Dichloro-4-nitroaniline 0.0027275292811651157 1 +Boscalid 2,6-Dichloro-4-nitroaniline 0.00389291351811689 2 +Myclobutanil 2,6-Dichloro-4-nitroaniline 0.09449641128887559 8 +Oxadixyl 2,6-Dichloro-4-nitroaniline 0.004584953765445794 4 +Picoxystrobin 2,6-Dichloro-4-nitroaniline 0.00882075609758709 2 +Terbumeton 2,6-Dichloro-4-nitroaniline 0.0946845790285612 5 +Rotenone 2,6-Dichloro-4-nitroaniline 0.000583509299150419 2 +Enilconazole 2,6-Dichloro-4-nitroaniline 0.02290300093473022 7 +Acibenzolar-S-methyl 2,6-Dichloro-4-nitroaniline 0.004570661510158922 4 +Bupirimate 2,6-Dichloro-4-nitroaniline 0.004067451192005054 1 +Buprofezin 2,6-Dichloro-4-nitroaniline 0.04065283493039296 5 +Carboxin 2,6-Dichloro-4-nitroaniline 0.0006060760445635622 1 +Ethofumesate 2,6-Dichloro-4-nitroaniline 0.01504617664864533 2 +Fenamidone 2,6-Dichloro-4-nitroaniline 0.07368259593632372 6 +Perylene 1-Methylphenanthrene 0.42348807105444636 7 +Phenanthrene 1-Methylphenanthrene 0.5603780388487376 7 +Anthracene 1-Methylphenanthrene 0.5484140145428711 8 +Acenaphthene 1-Methylphenanthrene 0.889098370995103 5 +Fluoranthene 1-Methylphenanthrene 0.6446462926865443 6 +Pyrene 1-Methylphenanthrene 0.6724992141189909 5 +para-Terphenyl 1-Methylphenanthrene 0.6392666470634912 10 +Benzo[b]naphtho[2,1-d]thiophene 1-Methylphenanthrene 0.43573848613457056 2 +2,3-Benzofluorene 1-Methylphenanthrene 0.9275180790381419 12 +Benzofluoranthene 1-Methylphenanthrene 0.284995478638318 7 +Benzo(k)fluoranthene 1-Methylphenanthrene 0.4209085902536986 8 +Indeno[1,2,3-cd]pyrene 1-Methylphenanthrene 0.4342045019854072 5 +Dibenzanthracene 1-Methylphenanthrene 0.3572339007844688 7 +Dicofol 1-Methylphenanthrene 0.018168556173317838 1 +Benzophenone 1-Methylphenanthrene 0.38954668244622775 6 +4-Methylbenzophenone 1-Methylphenanthrene 0.030364249497011647 5 +2,4,6-Tribromophenol 1-Methylphenanthrene 0.006013011427261713 1 +2,6-Dichloro-4-nitroaniline 1-Methylphenanthrene 0.0290243954916633 6 +1-Methylphenanthrene 1-Methylphenanthrene 1.0 24 +Triclosan 1-Methylphenanthrene 0.014843747734739749 1 +Drometrizole 1-Methylphenanthrene 0.26390288162727416 6 +Enzacamene 1-Methylphenanthrene 0.026878137847644805 11 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 1-Methylphenanthrene 0.0003409680849850768 2 +2,2',3,4,5,5',6-Heptachlorobiphenyl 1-Methylphenanthrene 0.008967981474030792 4 +2,4,6-Trichlorobiphenyl 1-Methylphenanthrene 0.00016033290661964788 1 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 1-Methylphenanthrene 0.005224875080364094 3 +beta-Hexachlorocyclohexane 1-Methylphenanthrene 0.001508414402642315 3 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane 1-Methylphenanthrene 0.005216954161961447 2 +Lindane 1-Methylphenanthrene 0.005382168041512767 2 +delta-Hexachlorocyclohexane 1-Methylphenanthrene 0.0052346085183978585 2 +epsilon-Hexachlorocyclohexane 1-Methylphenanthrene 0.005478829742613136 2 +Pentachlorobenzene 1-Methylphenanthrene 0.1153605290875779 4 +Hexachlorobenzene 1-Methylphenanthrene 0.018908393296703227 3 +2,4'-Dichlorodiphenyldichloroethane 1-Methylphenanthrene 0.0029878989261543937 2 +2,4'-Dichlorodiphenyltrichloroethane 1-Methylphenanthrene 0.0040853308091263075 4 +2,2',4,5,5'-Pentachlorobiphenyl 1-Methylphenanthrene 0.001585284730654934 2 +2,2',3,4,4',5'-Hexachlorobiphenyl 1-Methylphenanthrene 0.002017911404215749 2 +2,2',4,4',5,5'-Hexachlorobiphenyl 1-Methylphenanthrene 0.028771168011141067 7 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 1-Methylphenanthrene 0.005745346303961563 4 +2,2',5,5'-Tetrachlorobiphenyl 1-Methylphenanthrene 0.0006877083296611498 2 +2,2',3,4',5-Pentachlorobiphenyl 1-Methylphenanthrene 0.0019410235577816527 2 +2,3',4,4',5',6-Hexachlorobiphenyl 1-Methylphenanthrene 0.0008172762830613271 1 +2,3,3',4,5,6-Hexachlorobiphenyl 1-Methylphenanthrene 0.0008405832510296263 3 +2,3,3',4',5',6-Hexachlorobiphenyl 1-Methylphenanthrene 0.0006297360500837462 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl 1-Methylphenanthrene 0.0013610782490463354 2 +cis-Prallethrin 1-Methylphenanthrene 0.0006418251294077127 2 +trans-Prallethrin 1-Methylphenanthrene 0.0017326791633513713 2 +cis-Resmethrin 1-Methylphenanthrene 0.0001384855763705372 1 +trans-Resmethrin 1-Methylphenanthrene 0.00013116474367623704 1 +Fenpropathrin 1-Methylphenanthrene 0.002812335514633889 1 +Chlorpyrifos oxon 1-Methylphenanthrene 0.005389582597670585 6 +Transfluthrin 1-Methylphenanthrene 0.04765999796249942 3 +trans-Allethrin 1-Methylphenanthrene 0.00047940964671800524 1 +cis-Cyfluthrin_isomer2 1-Methylphenanthrene 0.0044829556775236225 2 +trans-Cyfluthrin_Isomer2 1-Methylphenanthrene 0.000210299304749085 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 1-Methylphenanthrene 0.13999589515766786 2 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 1-Methylphenanthrene 0.24240399668235427 4 +Estragole 1-Methylphenanthrene 0.6039565614236004 8 +Benzyl benzoate 1-Methylphenanthrene 0.00023952310072943773 1 +Camphor 1-Methylphenanthrene 0.0005664624766282621 1 +Eucalyptol 1-Methylphenanthrene 0.013016664259561387 5 +Coumarin 1-Methylphenanthrene 0.05282965550189521 2 +Limonene 1-Methylphenanthrene 0.016185528682241962 6 +Isomethyl-alpha-ionone 1-Methylphenanthrene 0.001074067705971129 2 +delta-Iraldeine 1-Methylphenanthrene 0.008772610108348941 7 +Safrole 1-Methylphenanthrene 0.28857714964988884 8 +Cashmeran 1-Methylphenanthrene 0.006806100888599047 8 +Celestolide 1-Methylphenanthrene 0.00014029804856139052 1 +Propham 1-Methylphenanthrene 0.010147180127301272 2 +Propoxur 1-Methylphenanthrene 0.0012438414274785023 2 +Isoprocarb 1-Methylphenanthrene 0.01841129888070921 3 +Linuron 1-Methylphenanthrene 0.00218881657837205 2 +Metobromuron 1-Methylphenanthrene 7.622711136902015e-05 1 +Monolinuron 1-Methylphenanthrene 0.001041810100763989 3 +Myclobutanil 1-Methylphenanthrene 0.0012353728502870435 4 +Oxadixyl 1-Methylphenanthrene 0.0015891780559058116 2 +Terbumeton 1-Methylphenanthrene 0.0020835684673449163 3 +Rotenone 1-Methylphenanthrene 0.00021309104067321281 1 +Enilconazole 1-Methylphenanthrene 0.0005209844179711861 1 +Acibenzolar-S-methyl 1-Methylphenanthrene 0.006098771769399388 6 +Bupirimate 1-Methylphenanthrene 0.0010899262431745616 2 +Buprofezin 1-Methylphenanthrene 0.0011725563522778407 2 +Carboxin 1-Methylphenanthrene 0.0005445103697426082 1 +Fenamidone 1-Methylphenanthrene 0.008442291915136306 5 +Perylene Triclosan 0.029360869411532375 4 +Phenanthrene Triclosan 0.007388780812428837 2 +Anthracene Triclosan 0.007482229431345021 3 +Acenaphthene Triclosan 0.015936543674940733 1 +Fluoranthene Triclosan 0.012831684434256647 3 +Pyrene Triclosan 0.012686953859102023 3 +para-Terphenyl Triclosan 0.028873608412649115 3 +Benzo[b]naphtho[2,1-d]thiophene Triclosan 0.06228314259062614 5 +2,3-Benzofluorene Triclosan 0.017269464451389167 1 +Benzofluoranthene Triclosan 0.06231376188078434 3 +Benzo(k)fluoranthene Triclosan 0.04132238287893364 4 +Indeno[1,2,3-cd]pyrene Triclosan 0.06271486143353752 4 +Dibenzanthracene Triclosan 0.10545287142802563 3 +Benzophenone Triclosan 0.009507644986718113 2 +4-Methylbenzophenone Triclosan 0.0025236827882971526 3 +2,4,6-Tribromophenol Triclosan 0.047667787376809996 15 +2,6-Dichloro-4-nitroaniline Triclosan 0.01790562396030412 11 +1-Methylphenanthrene Triclosan 0.014843747734739749 1 +Triclosan Triclosan 1.0 87 +Drometrizole Triclosan 0.07203156472233149 4 +Enzacamene Triclosan 0.010163773570467705 5 +1,2,7,9-Tetrachlorodibenzofuran Triclosan 0.1002254225193112 12 +2,2',3,4,5,5',6-Heptachlorobiphenyl Triclosan 0.42163487401436744 17 +2,4,6-Trichlorobiphenyl Triclosan 0.6750703994360139 23 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Triclosan 0.26216043871549816 18 +Mirex Triclosan 0.003932295579786858 6 +beta-Hexachlorocyclohexane Triclosan 0.01032077360344524 6 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Triclosan 0.014083776360481066 7 +Lindane Triclosan 0.01946425487069147 6 +delta-Hexachlorocyclohexane Triclosan 0.013039728450851867 6 +epsilon-Hexachlorocyclohexane Triclosan 0.014946281023738966 7 +Pentachlorobenzene Triclosan 0.38170638756638264 18 +Hexachlorobenzene Triclosan 0.4059406377086149 16 +2,4'-Dichlorodiphenyldichloroethylene Triclosan 0.66509105228917 20 +2,4'-Dichlorodiphenyldichloroethane Triclosan 0.02296479361400601 9 +2,4'-Dichlorodiphenyltrichloroethane Triclosan 0.026975510091340707 15 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Triclosan 0.13757815486494962 18 +2,4,4'-Trichlorobiphenyl Triclosan 0.652130877515409 21 +2,2',4,5,5'-Pentachlorobiphenyl Triclosan 0.6509433010582998 23 +2,3',4,4',5-Pentachlorobiphenyl Triclosan 0.6076991489213786 19 +2,2',3,4,4',5'-Hexachlorobiphenyl Triclosan 0.5714764780927583 21 +2,2',4,4',5,5'-Hexachlorobiphenyl Triclosan 0.015465395953026848 21 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Triclosan 0.4611869659901674 18 +2,2',5,5'-Tetrachlorobiphenyl Triclosan 0.691269802377358 21 +2,3',4,6-Tetrachlorobiphenyl Triclosan 0.6551069601027353 22 +2,3',5',6-Tetrachlorobiphenyl Triclosan 0.6765734325084884 18 +2,2',3,4',5-Pentachlorobiphenyl Triclosan 0.64831378873081 24 +2,3,3',4,5-Pentachlorobiphenyl Triclosan 0.6043552036337142 20 +3,3',4,5,5'-Pentachlorobiphenyl Triclosan 0.601697116202181 19 +2,3',4,4',5',6-Hexachlorobiphenyl Triclosan 0.5402530979682878 21 +2,3,3',4,5,6-Hexachlorobiphenyl Triclosan 0.5413857546174371 27 +2,3,3',4',5',6-Hexachlorobiphenyl Triclosan 0.5364285255116091 24 +2,3,3',4',5,6-Hexachlorobiphenyl Triclosan 0.5370031716550774 15 +2,3,3',4',5,5',6-Heptachlorobiphenyl Triclosan 0.4191037457257604 20 +cis-Prallethrin Triclosan 0.08206269848971805 18 +trans-Prallethrin Triclosan 0.00842200878160695 8 +cis-Resmethrin Triclosan 0.0006418263323652308 2 +trans-Resmethrin Triclosan 0.02998443430167005 10 +cis-Tetramethrin Triclosan 0.002845154882100489 5 +trans-Tetramethrin Triclosan 0.0019004344500690158 3 +Bifenthrin Triclosan 0.15794394812112023 10 +Fenpropathrin Triclosan 0.04206330038197992 4 +cis-Phenothrin Triclosan 0.006756608132734805 8 +trans-Phenothrin Triclosan 0.0048736519087776015 7 +cis-Cyphenothrin Triclosan 0.0022508414469049796 3 +cis-Fenvalerate Triclosan 0.003603187803024439 1 +trans-Fenvalerate Triclosan 0.0036880343120220442 1 +Deltamethrin Triclosan 0.0001380009944460649 1 +Chlorpyrifos oxon Triclosan 0.09896754687631505 25 +Tefluthrin Triclosan 0.01868576227399019 2 +Transfluthrin Triclosan 0.039352490944969946 10 +cis-Permethrin Triclosan 0.008639681889357124 6 +trans-Permethrin Triclosan 0.009746719024092717 7 +cis-Allethrin Triclosan 0.02311927531981805 16 +trans-Allethrin Triclosan 0.012244440069829188 12 +cis-Cypermethrin_isomer1 Triclosan 0.014286808937016341 9 +trans-Cypermethrin_isomer1 Triclosan 0.00204537562868541 3 +cis-Cypermethrin_isomer2 Triclosan 0.008882494285785667 6 +trans-Cypermethrin_isomer2 Triclosan 0.02561992485324013 11 +cis-Cyfluthrin_isomer1 Triclosan 0.0708914666495079 7 +trans-Cyfluthrin_isomer1 Triclosan 0.07645517083591466 8 +cis-Cyfluthrin_isomer2 Triclosan 0.00016856818152649955 1 +trans-Cyfluthrin_Isomer2 Triclosan 0.002993307844591993 3 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Triclosan 0.07056173720850335 17 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Triclosan 0.06657999437666465 19 +Estragole Triclosan 0.0607080317891578 2 +Benzyl cinnamate Triclosan 0.0017936085201419464 2 +Benzyl salicylate Triclosan 0.00020473858297044326 1 +Camphor Triclosan 0.003302259113583476 1 +Eucalyptol Triclosan 0.00945206204023371 1 +Limonene Triclosan 0.002516406177492762 1 +Safrole Triclosan 0.01649949498733437 5 +Cashmeran Triclosan 0.020158179380140116 1 +Iprovalicarb isomer 2 Triclosan 0.126870866956668 8 +Propham Triclosan 0.0010512419946371707 1 +Thiobencarb Triclosan 0.012075854912623788 4 +Isoprocarb Triclosan 0.038366885936451996 4 +Linuron Triclosan 0.0589305229070079 24 +Metobromuron Triclosan 0.025125070914837 11 +Monolinuron Triclosan 0.03249603248231046 11 +Pirimicarb Triclosan 0.0050301528187423625 2 +Benalaxyl Triclosan 0.002517368280237758 3 +Benzoximate Triclosan 0.013871445089488586 5 +Boscalid Triclosan 0.16942009406996802 10 +Butafenacil Triclosan 0.05659431075174911 2 +Myclobutanil Triclosan 0.01313117444690353 7 +Oxadixyl Triclosan 0.07454204554768966 7 +Picoxystrobin Triclosan 0.0035452014917462414 5 +Terbumeton Triclosan 0.010891382336672403 2 +Rotenone Triclosan 0.005804258960791783 5 +Enilconazole Triclosan 0.019167716280827182 13 +Acibenzolar-S-methyl Triclosan 0.0003917830308259068 2 +Bupirimate Triclosan 0.007645076092678377 6 +Buprofezin Triclosan 0.002883319018340263 7 +Carboxin Triclosan 0.02158480576043328 3 +Ethofumesate Triclosan 0.017624773431759708 11 +Fenamidone Triclosan 0.00699968309054316 7 +Perylene Drometrizole 0.0587027706971795 2 +Phenanthrene Drometrizole 0.11831191754167883 2 +Anthracene Drometrizole 0.12415454330411622 3 +Acenaphthene Drometrizole 0.2597995825237494 3 +Fluoranthene Drometrizole 0.13850331271913843 2 +Pyrene Drometrizole 0.15105839906914667 2 +para-Terphenyl Drometrizole 0.1466619731487142 3 +Benzo[b]naphtho[2,1-d]thiophene Drometrizole 0.15668373443725225 5 +2,3-Benzofluorene Drometrizole 0.29540805564395334 3 +Benzofluoranthene Drometrizole 0.03230572778875053 2 +Benzo(k)fluoranthene Drometrizole 0.057791572617487706 2 +Indeno[1,2,3-cd]pyrene Drometrizole 0.07736353705677543 2 +Dibenzanthracene Drometrizole 0.04571787024608717 2 +Benzophenone Drometrizole 0.17890101924399138 6 +4-Methylbenzophenone Drometrizole 0.03176887107279285 5 +2,6-Dichloro-4-nitroaniline Drometrizole 0.12602240741034332 6 +1-Methylphenanthrene Drometrizole 0.26390288162727416 6 +Triclosan Drometrizole 0.07203156472233149 4 +Drometrizole Drometrizole 1.0 26 +Enzacamene Drometrizole 0.2352616929372269 24 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Drometrizole 0.05909424747833238 5 +Octrizole Drometrizole 0.3469733804738218 2 +1,2,7,9-Tetrachlorodibenzofuran Drometrizole 0.0133858227844745 3 +2,2',3,4,5,5',6-Heptachlorobiphenyl Drometrizole 0.04809633269986235 3 +2,4,6-Trichlorobiphenyl Drometrizole 0.0832946644839394 4 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Drometrizole 0.031694023648678724 2 +beta-Hexachlorocyclohexane Drometrizole 0.014224101635613001 7 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Drometrizole 0.034047274527920855 9 +Lindane Drometrizole 0.04322552506503204 9 +delta-Hexachlorocyclohexane Drometrizole 0.03690737022884391 8 +epsilon-Hexachlorocyclohexane Drometrizole 0.03840233924294431 8 +Pentachlorobenzene Drometrizole 0.09942697260104597 4 +Hexachlorobenzene Drometrizole 0.057369479266195234 2 +2,4'-Dichlorodiphenyldichloroethylene Drometrizole 0.07084936314917084 2 +2,4'-Dichlorodiphenyldichloroethane Drometrizole 0.00039364465444558487 1 +2,4'-Dichlorodiphenyltrichloroethane Drometrizole 0.003052631663832501 1 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Drometrizole 0.020819732869084385 2 +2,4,4'-Trichlorobiphenyl Drometrizole 0.08082282185792063 2 +2,2',4,5,5'-Pentachlorobiphenyl Drometrizole 0.061408261530107734 2 +2,3',4,4',5-Pentachlorobiphenyl Drometrizole 0.05647771789169492 2 +2,2',3,4,4',5'-Hexachlorobiphenyl Drometrizole 0.05518986815396287 3 +2,2',4,4',5,5'-Hexachlorobiphenyl Drometrizole 0.01581018989307706 2 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Drometrizole 0.05418773078955093 3 +2,2',5,5'-Tetrachlorobiphenyl Drometrizole 0.0632724978319471 3 +2,3',4,6-Tetrachlorobiphenyl Drometrizole 0.06863772616315628 2 +2,3',5',6-Tetrachlorobiphenyl Drometrizole 0.06506945153043436 2 +2,2',3,4',5-Pentachlorobiphenyl Drometrizole 0.060289976526990974 2 +2,3,3',4,5-Pentachlorobiphenyl Drometrizole 0.053964321148437924 1 +3,3',4,5,5'-Pentachlorobiphenyl Drometrizole 0.05340306548582882 1 +2,3',4,4',5',6-Hexachlorobiphenyl Drometrizole 0.04782412362163693 2 +2,3,3',4,5,6-Hexachlorobiphenyl Drometrizole 0.050479888903136955 4 +2,3,3',4',5',6-Hexachlorobiphenyl Drometrizole 0.045891009391288075 2 +2,3,3',4',5,6-Hexachlorobiphenyl Drometrizole 0.04655861858270799 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl Drometrizole 0.03910805772935609 2 +cis-Prallethrin Drometrizole 0.0028165959921245282 1 +trans-Prallethrin Drometrizole 0.0037673795631440175 4 +cis-Resmethrin Drometrizole 0.0004111783980151461 1 +trans-Resmethrin Drometrizole 0.00045071658769133303 1 +cis-Tetramethrin Drometrizole 0.0005103694433598911 1 +Fenpropathrin Drometrizole 0.01378204246917019 5 +trans-Phenothrin Drometrizole 0.0003376746118528007 1 +cis-Cyphenothrin Drometrizole 0.00024123044276689822 1 +cis-Fenvalerate Drometrizole 0.0013351869620320325 1 +Deltamethrin Drometrizole 0.03447945559235171 7 +Chlorpyrifos oxon Drometrizole 0.010908648661490668 9 +Transfluthrin Drometrizole 0.008756382643367215 5 +cis-Permethrin Drometrizole 0.001100478925201056 1 +trans-Permethrin Drometrizole 0.0009006881358405367 1 +cis-Allethrin Drometrizole 0.00041350468992789463 1 +trans-Allethrin Drometrizole 0.010598083206049025 4 +cis-Cypermethrin_isomer1 Drometrizole 0.006031783016351417 3 +cis-Cypermethrin_isomer2 Drometrizole 0.016220152031864242 5 +trans-Cypermethrin_isomer2 Drometrizole 0.03348039826387395 10 +cis-Cyfluthrin_isomer1 Drometrizole 0.004307382911419934 2 +trans-Cyfluthrin_isomer1 Drometrizole 0.00534888554573295 2 +cis-Cyfluthrin_isomer2 Drometrizole 0.0069299307652387464 4 +trans-Cyfluthrin_Isomer2 Drometrizole 0.00833499984873347 2 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Drometrizole 0.024241921238725754 4 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Drometrizole 0.02545320781084804 4 +Estragole Drometrizole 0.5038740221337515 10 +Benzyl benzoate Drometrizole 0.0253813652570225 6 +Benzyl cinnamate Drometrizole 0.09235215964851441 10 +Benzyl salicylate Drometrizole 0.00042089983974289634 1 +Camphor Drometrizole 0.6322507697195877 8 +Eucalyptol Drometrizole 0.15933336428404382 10 +Coumarin Drometrizole 0.3319669609845781 3 +Limonene Drometrizole 0.4002907724415139 8 +Isomethyl-alpha-ionone Drometrizole 0.32153815297355554 7 +delta-Iraldeine Drometrizole 0.057515537146320905 7 +Safrole Drometrizole 0.3200389815263925 12 +Cashmeran Drometrizole 0.19085097246014968 12 +Celestolide Drometrizole 0.17481858806491257 8 +Phantolide Drometrizole 0.13702213614908568 6 +Propham Drometrizole 0.014552613191127304 2 +Propoxur Drometrizole 0.13150596792001693 4 +Thiobencarb Drometrizole 0.09855073778488946 3 +Isoprocarb Drometrizole 0.06361265630244999 5 +Linuron Drometrizole 0.03690883046106556 12 +Metobromuron Drometrizole 0.02895252294883865 3 +Monolinuron Drometrizole 0.0117486240344846 5 +Pirimicarb Drometrizole 0.03422398201594821 2 +Benalaxyl Drometrizole 0.020226895623845446 5 +Benzoximate Drometrizole 0.008662831766228314 3 +Boscalid Drometrizole 0.006347655923617255 2 +Myclobutanil Drometrizole 0.03568662039977754 10 +Oxadixyl Drometrizole 0.048084230366012455 10 +Picoxystrobin Drometrizole 0.005443962376951828 2 +Piperonyl butoxide Drometrizole 0.00247405794721349 1 +Terbumeton Drometrizole 0.27832731586409665 9 +Enilconazole Drometrizole 0.019235631024311937 6 +Acibenzolar-S-methyl Drometrizole 0.0020305200104206887 2 +Bupirimate Drometrizole 0.03389915256929906 5 +Buprofezin Drometrizole 0.1830886276643104 11 +Carboxin Drometrizole 0.021231669873993095 4 +Ethofumesate Drometrizole 0.016982450075953583 4 +Fenamidone Drometrizole 0.07019719341011542 9 +Perylene Enzacamene 0.11863743194394825 7 +Phenanthrene Enzacamene 0.039529811766389394 8 +Anthracene Enzacamene 0.05166737998125577 10 +Acenaphthene Enzacamene 0.012926415884834709 3 +Fluoranthene Enzacamene 0.041892793280947555 7 +Pyrene Enzacamene 0.04499275824755882 6 +para-Terphenyl Enzacamene 0.09583339210772554 10 +Benzo[b]naphtho[2,1-d]thiophene Enzacamene 0.04756007275389702 10 +2,3-Benzofluorene Enzacamene 0.01669667866681345 7 +Benzofluoranthene Enzacamene 0.17369020689826073 7 +Benzo(k)fluoranthene Enzacamene 0.15683515070833326 9 +Indeno[1,2,3-cd]pyrene Enzacamene 0.10148666422353657 6 +Dibenzanthracene Enzacamene 0.09302288946209027 8 +Benzophenone Enzacamene 0.070482855533577 16 +4-Methylbenzophenone Enzacamene 0.14690028994046275 19 +2,4,6-Tribromophenol Enzacamene 0.00039496461398916066 1 +2,6-Dichloro-4-nitroaniline Enzacamene 0.07683501991304836 12 +1-Methylphenanthrene Enzacamene 0.026878137847644805 11 +Triclosan Enzacamene 0.010163773570467705 5 +Drometrizole Enzacamene 0.2352616929372269 24 +Enzacamene Enzacamene 1.0 116 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Enzacamene 0.2506660710532605 10 +Octrizole Enzacamene 0.25732993755896255 5 +1,2,7,9-Tetrachlorodibenzofuran Enzacamene 0.016833697666248065 5 +2,2',3,4,5,5',6-Heptachlorobiphenyl Enzacamene 0.02085558725952295 8 +2,4,6-Trichlorobiphenyl Enzacamene 0.011528964610532913 6 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Enzacamene 0.006049747305763977 7 +beta-Hexachlorocyclohexane Enzacamene 0.11978853715567502 40 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Enzacamene 0.15024774473848782 32 +Lindane Enzacamene 0.15262829554946356 33 +delta-Hexachlorocyclohexane Enzacamene 0.14976592357821436 31 +epsilon-Hexachlorocyclohexane Enzacamene 0.15723815020604295 31 +Pentachlorobenzene Enzacamene 0.025183608577693896 6 +Hexachlorobenzene Enzacamene 0.029089269741988853 4 +2,4'-Dichlorodiphenyldichloroethylene Enzacamene 0.005466879411748298 3 +2,4'-Dichlorodiphenyldichloroethane Enzacamene 0.06986983777559728 18 +2,4'-Dichlorodiphenyltrichloroethane Enzacamene 0.0001518984364842586 1 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Enzacamene 0.02474550869216622 6 +2,4,4'-Trichlorobiphenyl Enzacamene 0.005357067496416479 3 +2,2',4,5,5'-Pentachlorobiphenyl Enzacamene 0.015554305919919149 6 +2,3',4,4',5-Pentachlorobiphenyl Enzacamene 0.003613744484590002 3 +2,2',3,4,4',5'-Hexachlorobiphenyl Enzacamene 0.012637020064679401 6 +2,2',4,4',5,5'-Hexachlorobiphenyl Enzacamene 0.04422247933369976 4 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Enzacamene 0.014277779359114933 8 +2,2',5,5'-Tetrachlorobiphenyl Enzacamene 0.016915317111240488 6 +2,3',4,6-Tetrachlorobiphenyl Enzacamene 0.007082691250462914 4 +2,3',5',6-Tetrachlorobiphenyl Enzacamene 0.008747440913140433 4 +2,2',3,4',5-Pentachlorobiphenyl Enzacamene 0.019066521423779192 6 +2,3,3',4,5-Pentachlorobiphenyl Enzacamene 0.0040533363277023456 2 +3,3',4,5,5'-Pentachlorobiphenyl Enzacamene 0.002888973334263251 2 +2,3',4,4',5',6-Hexachlorobiphenyl Enzacamene 0.006594960515081105 5 +2,3,3',4,5,6-Hexachlorobiphenyl Enzacamene 0.00674688573060795 7 +2,3,3',4',5',6-Hexachlorobiphenyl Enzacamene 0.005783957498471588 5 +2,3,3',4',5,6-Hexachlorobiphenyl Enzacamene 0.0009234429522880376 2 +2,3,3',4',5,5',6-Heptachlorobiphenyl Enzacamene 0.004636187423730531 5 +cis-Prallethrin Enzacamene 0.0015585403131052067 2 +trans-Prallethrin Enzacamene 0.005656988752585459 14 +cis-Resmethrin Enzacamene 0.008791204656297544 6 +trans-Resmethrin Enzacamene 0.0004756461086871554 1 +cis-Tetramethrin Enzacamene 0.002983086065761608 5 +Fenpropathrin Enzacamene 0.07986830623149327 17 +cis-Cyphenothrin Enzacamene 0.0029103543094120142 7 +trans-Cyphenothrin Enzacamene 0.0002949822111086648 1 +Flucythrinate_isomer2 Enzacamene 0.00018433732221987125 1 +cis-Fenvalerate Enzacamene 0.00014643660574603133 1 +trans-Fenvalerate Enzacamene 0.00040916301115583953 2 +Deltamethrin Enzacamene 0.01337018362268018 20 +Chlorpyrifos oxon Enzacamene 0.11786563620590947 24 +lambda-Cyhalothrin Enzacamene 0.0006780390862420291 1 +Transfluthrin Enzacamene 0.04937794245441153 10 +cis-Permethrin Enzacamene 0.0002526167519650016 2 +trans-Permethrin Enzacamene 0.00013223591796117636 1 +cis-Allethrin Enzacamene 0.00048267622735147144 2 +trans-Allethrin Enzacamene 0.000216313214990063 2 +cis-Cypermethrin_isomer1 Enzacamene 0.0017738125471512358 3 +trans-Cypermethrin_isomer1 Enzacamene 0.004840257320542227 5 +cis-Cypermethrin_isomer2 Enzacamene 0.0033371439937317604 7 +trans-Cypermethrin_isomer2 Enzacamene 0.011208738523363255 12 +cis-Cyfluthrin_isomer1 Enzacamene 0.001473027568298317 3 +trans-Cyfluthrin_isomer1 Enzacamene 0.0005202490737397495 3 +cis-Cyfluthrin_isomer2 Enzacamene 0.008981344433003491 10 +trans-Cyfluthrin_Isomer2 Enzacamene 0.011907368942191063 13 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Enzacamene 0.009550340054527822 8 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Enzacamene 0.003971484411813658 6 +Estragole Enzacamene 0.17535858389750497 23 +Benzyl benzoate Enzacamene 0.06640084948816362 15 +Benzyl cinnamate Enzacamene 0.08847212248913404 26 +Benzyl salicylate Enzacamene 0.05102550152613601 7 +Camphor Enzacamene 0.2204344576968257 19 +Eucalyptol Enzacamene 0.2576720702089164 27 +Coumarin Enzacamene 0.11791424572959883 7 +Limonene Enzacamene 0.24956013958993103 18 +Isomethyl-alpha-ionone Enzacamene 0.4608850399327907 28 +delta-Iraldeine Enzacamene 0.08786626422001198 27 +Safrole Enzacamene 0.2018024010217051 22 +Cashmeran Enzacamene 0.5786460730471003 56 +Celestolide Enzacamene 0.35476271953388594 31 +Phantolide Enzacamene 0.31738263450453064 31 +Propham Enzacamene 0.12804981878578214 12 +Propoxur Enzacamene 0.08593684773433127 7 +Thiobencarb Enzacamene 0.028859639540963867 11 +Isoprocarb Enzacamene 0.0728002259017943 10 +Linuron Enzacamene 0.21456324448434813 50 +Metobromuron Enzacamene 0.17155253084847463 23 +Monolinuron Enzacamene 0.17814970864995014 27 +Pirimicarb Enzacamene 0.06314741819852944 11 +Benalaxyl Enzacamene 0.09622504755636599 16 +Benzoximate Enzacamene 0.008546594936683046 4 +Boscalid Enzacamene 0.013726519010270081 6 +Butafenacil Enzacamene 0.0013760815030575198 1 +Myclobutanil Enzacamene 0.20538469664160885 47 +Oxadixyl Enzacamene 0.09836210723342978 27 +Picoxystrobin Enzacamene 0.02857365016611664 15 +Piperonyl butoxide Enzacamene 0.05780962407221181 10 +Terbumeton Enzacamene 0.36964002028552556 31 +Rotenone Enzacamene 0.004153900223612849 2 +Enilconazole Enzacamene 0.0763820144841373 20 +Acibenzolar-S-methyl Enzacamene 0.02833543062114457 11 +Bupirimate Enzacamene 0.17065144056273399 31 +Buprofezin Enzacamene 0.05200002008940655 23 +Carboxin Enzacamene 0.028287493609696374 9 +Ethofumesate Enzacamene 0.18675414784563574 15 +Fenamidone Enzacamene 0.2398882344714446 20 +para-Terphenyl 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.25283539049035714 3 +Benzo[b]naphtho[2,1-d]thiophene 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.017976635724460503 2 +Dibenzanthracene 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.003535265504955126 1 +Dicofol 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.0003037902867160324 2 +Benzophenone 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.004190971631322698 1 +4-Methylbenzophenone 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.454058261625239 3 +2,6-Dichloro-4-nitroaniline 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.012866669200786171 2 +1-Methylphenanthrene 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.0003409680849850768 2 +Drometrizole 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.05909424747833238 5 +Enzacamene 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.2506660710532605 10 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 1.0 36 +Octrizole 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.14620936910886123 5 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.00033654877439574224 1 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.0014870727025762592 2 +Lindane 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.0015527783637499187 2 +delta-Hexachlorocyclohexane 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.0015201606235277826 2 +epsilon-Hexachlorocyclohexane 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.001610382046682829 2 +Pentachlorobenzene 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.0002981108778163548 1 +2,4'-Dichlorodiphenyldichloroethane 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.002232695944708923 4 +2,4'-Dichlorodiphenyltrichloroethane 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.00016227296501739415 1 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.006145335906713064 2 +trans-Prallethrin 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.00025281622414397725 2 +cis-Resmethrin 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.011728802879657243 13 +Bifenthrin 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.0004969412759133775 3 +Fenpropathrin 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.05942885238910954 9 +cis-Cyphenothrin 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.035722235325053336 9 +trans-Cyphenothrin 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.018363661505585105 2 +Flucythrinate_isomer1 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.026637744126669815 10 +Flucythrinate_isomer2 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.02620190236946797 11 +cis-Fenvalerate 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.018390878431721304 12 +trans-Fenvalerate 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.016785122416432506 12 +Deltamethrin 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.01016310208160725 12 +Chlorpyrifos oxon 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 7.161414452677885e-05 1 +lambda-Cyhalothrin 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.01905890414395151 9 +Tefluthrin 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.009996365318416476 7 +Transfluthrin 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.0013073670109344758 4 +cis-Permethrin 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.0025584804069626803 2 +trans-Permethrin 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.0034646646447205665 3 +trans-Allethrin 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.007780749073308483 2 +cis-Cypermethrin_isomer1 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.00879351166374882 4 +trans-Cypermethrin_isomer1 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.0002016845639238798 1 +cis-Cypermethrin_isomer2 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.014285864291250833 2 +trans-Cypermethrin_isomer2 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.015359771193126448 4 +cis-Cyfluthrin_isomer1 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.004098842958606397 3 +trans-Cyfluthrin_isomer1 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.004060755212972465 3 +cis-Cyfluthrin_isomer2 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.015477346049463481 9 +trans-Cyfluthrin_Isomer2 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.019284132054496375 11 +Estragole 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.1334221384771872 8 +Camphor 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.10218546988416104 6 +Eucalyptol 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.4829453567931205 6 +Limonene 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.15972656645779465 5 +Isomethyl-alpha-ionone 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.19959358647067046 7 +delta-Iraldeine 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.21704491482794938 4 +Safrole 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.011527889582838551 3 +Cashmeran 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.6408958967468743 9 +Celestolide 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.8877057276740841 8 +Phantolide 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.9071379443537972 6 +Propham 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.00043156817820983763 1 +Propoxur 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.021255204190202 2 +Isoprocarb 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.038172457800110665 5 +Linuron 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.00021742556087881725 1 +Pirimicarb 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.01398580030683267 1 +Boscalid 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.021704989487397273 5 +Myclobutanil 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.005991591231533233 5 +Oxadixyl 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.0008811196129975992 3 +Picoxystrobin 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.011956824385677385 7 +Piperonyl butoxide 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.0009470408067295464 2 +Terbumeton 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.6577250366511905 8 +Rotenone 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.005933726911623588 2 +Bupirimate 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.03513807422649266 4 +Buprofezin 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.009394254135985929 8 +Fenamidone 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 0.0229385340033579 6 +Benzo[b]naphtho[2,1-d]thiophene Octrizole 0.12319755648890991 3 +Dibenzanthracene Octrizole 0.0008870850189291518 1 +2,6-Dichloro-4-nitroaniline Octrizole 0.0725641546530728 1 +Drometrizole Octrizole 0.3469733804738218 2 +Enzacamene Octrizole 0.25732993755896255 5 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Octrizole 0.14620936910886123 5 +Octrizole Octrizole 1.0 15 +beta-Hexachlorocyclohexane Octrizole 8.296029112196224e-05 1 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Octrizole 0.0026545975315780063 1 +Lindane Octrizole 0.0027279798899342623 1 +delta-Hexachlorocyclohexane Octrizole 0.002650057885232133 1 +epsilon-Hexachlorocyclohexane Octrizole 0.0028334956869944337 1 +2,4'-Dichlorodiphenyldichloroethane Octrizole 0.002791860327135625 1 +trans-Prallethrin Octrizole 0.0015592817000434724 3 +cis-Resmethrin Octrizole 0.001689230962480834 4 +cis-Tetramethrin Octrizole 0.00034755766944904396 1 +Fenpropathrin Octrizole 0.000730158833828864 2 +cis-Cyphenothrin Octrizole 0.00019665561322899081 1 +trans-Cyphenothrin Octrizole 0.0047426599322658945 3 +Flucythrinate_isomer1 Octrizole 0.0006837451922682398 2 +Flucythrinate_isomer2 Octrizole 0.0008123097146099013 2 +trans-Fenvalerate Octrizole 0.0019899517624342796 1 +Deltamethrin Octrizole 0.002306328012651227 4 +Tefluthrin Octrizole 0.0019252706264926349 3 +trans-Allethrin Octrizole 0.00011999388891835105 1 +cis-Cypermethrin_isomer2 Octrizole 0.0005806372852553512 1 +trans-Cypermethrin_isomer2 Octrizole 0.002828405081132914 2 +cis-Cyfluthrin_isomer1 Octrizole 0.0009252978571941116 1 +trans-Cyfluthrin_isomer1 Octrizole 0.0009032635780227953 1 +cis-Cyfluthrin_isomer2 Octrizole 0.01527981078331158 3 +trans-Cyfluthrin_Isomer2 Octrizole 0.018488175920757015 5 +Estragole Octrizole 0.17426935219363457 4 +Benzyl cinnamate Octrizole 0.00020301989072542717 1 +Camphor Octrizole 0.3872883416474404 4 +Eucalyptol Octrizole 0.08939250799934323 3 +Coumarin Octrizole 0.00017420808332439163 1 +Isomethyl-alpha-ionone Octrizole 0.8332661945073115 4 +delta-Iraldeine Octrizole 0.008099355058451182 3 +Safrole Octrizole 0.07457417810802602 2 +Cashmeran Octrizole 0.18808373330582287 4 +Celestolide Octrizole 0.3997597288735445 3 +Phantolide Octrizole 0.06442309753796287 3 +Thiobencarb Octrizole 0.0001445700037341617 1 +Isoprocarb Octrizole 0.15748578064908683 3 +Metobromuron Octrizole 0.000102076939645865 1 +Pirimicarb Octrizole 0.11012292210120955 2 +Benalaxyl Octrizole 0.000860364712220325 2 +Butafenacil Octrizole 0.00892632886117316 1 +Myclobutanil Octrizole 0.0015252546923490069 2 +Oxadixyl Octrizole 0.0003609753568001607 3 +Picoxystrobin Octrizole 0.0005602802625824411 2 +Piperonyl butoxide Octrizole 0.005109332228707947 5 +Terbumeton Octrizole 0.35080224808304517 6 +Rotenone Octrizole 0.007489799435074817 3 +Bupirimate Octrizole 0.001773230889001396 2 +Buprofezin Octrizole 0.014730534234454081 4 +Ethofumesate Octrizole 0.00036434306612498395 1 +Fenamidone Octrizole 0.01487726657821838 6 +Benzo[b]naphtho[2,1-d]thiophene 1,2,7,9-Tetrachlorodibenzofuran 0.023185841842413565 4 +Benzophenone 1,2,7,9-Tetrachlorodibenzofuran 0.00040714983913707486 1 +4-Methylbenzophenone 1,2,7,9-Tetrachlorodibenzofuran 0.00034133218808738574 1 +2,4,6-Tribromophenol 1,2,7,9-Tetrachlorodibenzofuran 0.01910441589108012 8 +2,6-Dichloro-4-nitroaniline 1,2,7,9-Tetrachlorodibenzofuran 0.036765675142189216 4 +Triclosan 1,2,7,9-Tetrachlorodibenzofuran 0.1002254225193112 12 +Drometrizole 1,2,7,9-Tetrachlorodibenzofuran 0.0133858227844745 3 +Enzacamene 1,2,7,9-Tetrachlorodibenzofuran 0.016833697666248065 5 +1,2,7,9-Tetrachlorodibenzofuran 1,2,7,9-Tetrachlorodibenzofuran 1.0 44 +2,2',3,4,5,5',6-Heptachlorobiphenyl 1,2,7,9-Tetrachlorodibenzofuran 0.03611041103975635 11 +2,4,6-Trichlorobiphenyl 1,2,7,9-Tetrachlorodibenzofuran 0.06584066511849604 11 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 1,2,7,9-Tetrachlorodibenzofuran 0.03375151468606618 10 +Mirex 1,2,7,9-Tetrachlorodibenzofuran 0.0018496090186638466 2 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane 1,2,7,9-Tetrachlorodibenzofuran 0.0009114081977390552 1 +Lindane 1,2,7,9-Tetrachlorodibenzofuran 0.0013158491850208652 1 +delta-Hexachlorocyclohexane 1,2,7,9-Tetrachlorodibenzofuran 0.0013486998624750413 2 +epsilon-Hexachlorocyclohexane 1,2,7,9-Tetrachlorodibenzofuran 0.001132424573180634 1 +Pentachlorobenzene 1,2,7,9-Tetrachlorodibenzofuran 0.0392397098161905 8 +Hexachlorobenzene 1,2,7,9-Tetrachlorodibenzofuran 0.03913678669493343 6 +2,4'-Dichlorodiphenyldichloroethylene 1,2,7,9-Tetrachlorodibenzofuran 0.043364627935044205 10 +2,4'-Dichlorodiphenyldichloroethane 1,2,7,9-Tetrachlorodibenzofuran 0.042969916213793716 7 +2,4'-Dichlorodiphenyltrichloroethane 1,2,7,9-Tetrachlorodibenzofuran 0.002887191045250667 5 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 1,2,7,9-Tetrachlorodibenzofuran 0.5630706521897987 11 +2,4,4'-Trichlorobiphenyl 1,2,7,9-Tetrachlorodibenzofuran 0.06334113783729538 10 +2,2',4,5,5'-Pentachlorobiphenyl 1,2,7,9-Tetrachlorodibenzofuran 0.04657617003187001 8 +2,3',4,4',5-Pentachlorobiphenyl 1,2,7,9-Tetrachlorodibenzofuran 0.03675636063677046 7 +2,2',3,4,4',5'-Hexachlorobiphenyl 1,2,7,9-Tetrachlorodibenzofuran 0.0416383844793808 10 +2,2',4,4',5,5'-Hexachlorobiphenyl 1,2,7,9-Tetrachlorodibenzofuran 0.01451214386542539 13 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 1,2,7,9-Tetrachlorodibenzofuran 0.04605972588270846 13 +2,2',5,5'-Tetrachlorobiphenyl 1,2,7,9-Tetrachlorodibenzofuran 0.057237522826139586 11 +2,3',4,6-Tetrachlorobiphenyl 1,2,7,9-Tetrachlorodibenzofuran 0.044415446445729166 9 +2,3',5',6-Tetrachlorobiphenyl 1,2,7,9-Tetrachlorodibenzofuran 0.044693975211727056 6 +2,2',3,4',5-Pentachlorobiphenyl 1,2,7,9-Tetrachlorodibenzofuran 0.04975256915476652 9 +2,3,3',4,5-Pentachlorobiphenyl 1,2,7,9-Tetrachlorodibenzofuran 0.035708440553896104 7 +3,3',4,5,5'-Pentachlorobiphenyl 1,2,7,9-Tetrachlorodibenzofuran 0.03524401860057974 6 +2,3',4,4',5',6-Hexachlorobiphenyl 1,2,7,9-Tetrachlorodibenzofuran 0.03299480168854875 10 +2,3,3',4,5,6-Hexachlorobiphenyl 1,2,7,9-Tetrachlorodibenzofuran 0.038946737667128035 11 +2,3,3',4',5',6-Hexachlorobiphenyl 1,2,7,9-Tetrachlorodibenzofuran 0.03210286151039192 11 +2,3,3',4',5,6-Hexachlorobiphenyl 1,2,7,9-Tetrachlorodibenzofuran 0.029194550754218954 5 +2,3,3',4',5,5',6-Heptachlorobiphenyl 1,2,7,9-Tetrachlorodibenzofuran 0.030502389200618908 12 +cis-Prallethrin 1,2,7,9-Tetrachlorodibenzofuran 0.045298979122720656 13 +trans-Prallethrin 1,2,7,9-Tetrachlorodibenzofuran 0.004726577352144622 4 +cis-Resmethrin 1,2,7,9-Tetrachlorodibenzofuran 0.0019728610253877447 1 +trans-Resmethrin 1,2,7,9-Tetrachlorodibenzofuran 0.010907092449349433 7 +cis-Tetramethrin 1,2,7,9-Tetrachlorodibenzofuran 0.006166192116458275 6 +trans-Tetramethrin 1,2,7,9-Tetrachlorodibenzofuran 0.004258204166257004 4 +Fenpropathrin 1,2,7,9-Tetrachlorodibenzofuran 0.002169059308583708 1 +cis-Phenothrin 1,2,7,9-Tetrachlorodibenzofuran 0.002992232956075985 4 +trans-Phenothrin 1,2,7,9-Tetrachlorodibenzofuran 0.0026564514105622476 4 +Deltamethrin 1,2,7,9-Tetrachlorodibenzofuran 0.004570996780975827 2 +Chlorpyrifos oxon 1,2,7,9-Tetrachlorodibenzofuran 0.02820729958192091 12 +Transfluthrin 1,2,7,9-Tetrachlorodibenzofuran 0.0007037332415435887 1 +cis-Permethrin 1,2,7,9-Tetrachlorodibenzofuran 0.0037106140284662898 3 +trans-Permethrin 1,2,7,9-Tetrachlorodibenzofuran 0.0037663383176998 2 +cis-Allethrin 1,2,7,9-Tetrachlorodibenzofuran 0.03231250200820369 14 +trans-Allethrin 1,2,7,9-Tetrachlorodibenzofuran 0.019760976593406896 7 +cis-Cypermethrin_isomer1 1,2,7,9-Tetrachlorodibenzofuran 0.009550979742081526 6 +trans-Cypermethrin_isomer1 1,2,7,9-Tetrachlorodibenzofuran 0.004512313760857548 4 +cis-Cypermethrin_isomer2 1,2,7,9-Tetrachlorodibenzofuran 0.021121965155778553 8 +trans-Cypermethrin_isomer2 1,2,7,9-Tetrachlorodibenzofuran 0.013612202131722371 4 +cis-Cyfluthrin_isomer1 1,2,7,9-Tetrachlorodibenzofuran 0.0019002010368141004 2 +trans-Cyfluthrin_isomer1 1,2,7,9-Tetrachlorodibenzofuran 0.0010934495591789061 1 +cis-Cyfluthrin_isomer2 1,2,7,9-Tetrachlorodibenzofuran 0.0013910508104265477 1 +trans-Cyfluthrin_Isomer2 1,2,7,9-Tetrachlorodibenzofuran 0.0007986290986987625 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 1,2,7,9-Tetrachlorodibenzofuran 0.33246608109606446 18 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 1,2,7,9-Tetrachlorodibenzofuran 0.18665359484999702 15 +Estragole 1,2,7,9-Tetrachlorodibenzofuran 0.02169677139199497 3 +Benzyl benzoate 1,2,7,9-Tetrachlorodibenzofuran 0.0010580259333000494 1 +Benzyl cinnamate 1,2,7,9-Tetrachlorodibenzofuran 0.016431480353882092 3 +Benzyl salicylate 1,2,7,9-Tetrachlorodibenzofuran 0.0007183512323559557 1 +Camphor 1,2,7,9-Tetrachlorodibenzofuran 0.08343754293340078 3 +Eucalyptol 1,2,7,9-Tetrachlorodibenzofuran 0.3685418267923798 4 +Coumarin 1,2,7,9-Tetrachlorodibenzofuran 0.0009100282773628593 1 +Limonene 1,2,7,9-Tetrachlorodibenzofuran 0.00046676055048790573 1 +Isomethyl-alpha-ionone 1,2,7,9-Tetrachlorodibenzofuran 0.004684858650329907 1 +delta-Iraldeine 1,2,7,9-Tetrachlorodibenzofuran 0.001458618741317179 2 +Safrole 1,2,7,9-Tetrachlorodibenzofuran 0.07271086257793902 3 +Cashmeran 1,2,7,9-Tetrachlorodibenzofuran 0.046984864735661366 5 +Phantolide 1,2,7,9-Tetrachlorodibenzofuran 0.010661804037661034 1 +Iprovalicarb isomer 2 1,2,7,9-Tetrachlorodibenzofuran 0.0029770449785842964 4 +Propham 1,2,7,9-Tetrachlorodibenzofuran 0.0522260752345435 3 +Thiobencarb 1,2,7,9-Tetrachlorodibenzofuran 0.0021862886882060293 2 +Isoprocarb 1,2,7,9-Tetrachlorodibenzofuran 0.010668224740750992 2 +Linuron 1,2,7,9-Tetrachlorodibenzofuran 0.1627925237698808 13 +Metobromuron 1,2,7,9-Tetrachlorodibenzofuran 0.16557460257727052 6 +Monolinuron 1,2,7,9-Tetrachlorodibenzofuran 0.13779618382341757 5 +Benalaxyl 1,2,7,9-Tetrachlorodibenzofuran 0.017385042866890847 2 +Benzoximate 1,2,7,9-Tetrachlorodibenzofuran 0.0030592019438880663 4 +Boscalid 1,2,7,9-Tetrachlorodibenzofuran 0.006258150565093489 4 +Oxadixyl 1,2,7,9-Tetrachlorodibenzofuran 0.002547961948859184 1 +Picoxystrobin 1,2,7,9-Tetrachlorodibenzofuran 0.04857693556673057 3 +Terbumeton 1,2,7,9-Tetrachlorodibenzofuran 0.0006329045085180636 1 +Rotenone 1,2,7,9-Tetrachlorodibenzofuran 0.0008853967642598795 2 +Enilconazole 1,2,7,9-Tetrachlorodibenzofuran 0.0012021493093755102 3 +Carboxin 1,2,7,9-Tetrachlorodibenzofuran 0.0007256884179627001 1 +Ethofumesate 1,2,7,9-Tetrachlorodibenzofuran 0.004789924311349197 3 +Perylene 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.001966468710916666 2 +Phenanthrene 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.0049267974326273915 2 +Anthracene 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.007368791585332407 3 +Acenaphthene 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.0003151489536522779 1 +Fluoranthene 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.0012234720350152808 1 +Pyrene 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.0010092890260976276 1 +para-Terphenyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.010527445796537466 4 +Benzo[b]naphtho[2,1-d]thiophene 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.056309352738158285 4 +2,3-Benzofluorene 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.004566796731505343 3 +Benzofluoranthene 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.009769853885113203 4 +Benzo(k)fluoranthene 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.004069699034147555 3 +Indeno[1,2,3-cd]pyrene 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.0010464184775562462 1 +Dibenzanthracene 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.0039672444822029 2 +Benzophenone 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.007831184298586941 4 +4-Methylbenzophenone 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.013932063312172685 4 +2,4,6-Tribromophenol 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.03148087251914163 14 +2,6-Dichloro-4-nitroaniline 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.03330260743490066 10 +1-Methylphenanthrene 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.008967981474030792 4 +Triclosan 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.42163487401436744 17 +Drometrizole 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.04809633269986235 3 +Enzacamene 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.02085558725952295 8 +1,2,7,9-Tetrachlorodibenzofuran 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.03611041103975635 11 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 1.0 102 +2,4,6-Trichlorobiphenyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.500468105179496 13 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.592816194739879 56 +Mirex 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.009298702085748832 12 +beta-Hexachlorocyclohexane 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.0009337128005120349 2 +Pentachlorobenzene 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.5800477218335152 19 +Hexachlorobenzene 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.8043472277204046 24 +2,4'-Dichlorodiphenyldichloroethylene 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.6760069588425375 21 +2,4'-Dichlorodiphenyldichloroethane 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.00014459470330678673 1 +2,4'-Dichlorodiphenyltrichloroethane 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.007337874277382393 7 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.10370865668362876 11 +2,4,4'-Trichlorobiphenyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.4759330673226888 11 +2,2',4,5,5'-Pentachlorobiphenyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.8420135292492701 33 +2,3',4,4',5-Pentachlorobiphenyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.7463138993587651 24 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.8965851688684018 49 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.010243645495523352 25 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.9753498863020421 84 +2,2',5,5'-Tetrachlorobiphenyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.7309513871970654 20 +2,3',4,6-Tetrachlorobiphenyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.6537589703657494 17 +2,3',5',6-Tetrachlorobiphenyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.698482541284872 16 +2,2',3,4',5-Pentachlorobiphenyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.8484752572847247 34 +2,3,3',4,5-Pentachlorobiphenyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.7649860032709415 24 +3,3',4,5,5'-Pentachlorobiphenyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.7496768484007726 24 +2,3',4,4',5',6-Hexachlorobiphenyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.8633189332984856 49 +2,3,3',4,5,6-Hexachlorobiphenyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.8561152180106023 51 +2,3,3',4',5',6-Hexachlorobiphenyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.8604079453558884 50 +2,3,3',4',5,6-Hexachlorobiphenyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.8300370907898978 36 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.9317290919148558 78 +cis-Prallethrin 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.006141377227322307 8 +trans-Prallethrin 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.026221292473624758 7 +trans-Resmethrin 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.013097100266516908 15 +cis-Tetramethrin 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.0019427854466459336 3 +cis-Phenothrin 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.04039167489685802 17 +trans-Phenothrin 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.03511438580314647 14 +trans-Cyphenothrin 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.0010920795402287252 2 +Chlorpyrifos oxon 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.26509697262325516 17 +Transfluthrin 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.0024112741019910117 1 +cis-Permethrin 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.0026606417247348408 2 +trans-Permethrin 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.002746378638497283 2 +cis-Allethrin 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.010541933632292482 11 +trans-Allethrin 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.005792177591252715 7 +cis-Cypermethrin_isomer1 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.001253892200817907 3 +trans-Cypermethrin_isomer1 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.003985196754837752 5 +cis-Cypermethrin_isomer2 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.00017216859370685237 1 +trans-Cypermethrin_isomer2 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.006870995018416467 8 +cis-Cyfluthrin_isomer1 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.020787965116416247 4 +trans-Cyfluthrin_isomer1 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.018816303640700995 2 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.07049335012357077 28 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.0477057685468839 34 +Estragole 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.19678368419463088 6 +Benzyl cinnamate 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.0009030025319498322 1 +Camphor 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.0005885493150670781 1 +Eucalyptol 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.031145536613949747 3 +Coumarin 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.011884137502336732 2 +Limonene 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.03134317844497248 5 +delta-Iraldeine 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.008238703279785868 4 +Safrole 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.15665439605694173 7 +Cashmeran 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.04695373268688373 6 +Phantolide 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.003172921127343096 1 +Iprovalicarb isomer 2 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.03066703269719427 7 +Propoxur 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.0008094965434958008 1 +Pyraclostrobin 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.001632041442735337 1 +Thiobencarb 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.023880126691468134 3 +Isoprocarb 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.01662989491846959 3 +Linuron 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.02839761186139692 14 +Metobromuron 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.004030421024839044 8 +Monolinuron 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.027660841679901838 2 +Benalaxyl 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.0006770770512204228 1 +Benzoximate 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.001848676723160002 3 +Boscalid 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.028161523044464024 4 +Myclobutanil 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.005119177941808639 3 +Picoxystrobin 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.022855002614273486 2 +Terbumeton 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.00272244629780432 2 +Rotenone 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.00044365585068678826 3 +Enilconazole 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.003893961240978133 3 +Bupirimate 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.00016244970849700938 1 +Buprofezin 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.0002520419101409707 1 +Ethofumesate 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.0005636395815701312 1 +Fenamidone 2,2',3,4,5,5',6-Heptachlorobiphenyl 0.004929592584065554 5 +para-Terphenyl 2,4,6-Trichlorobiphenyl 0.0019718128792978896 2 +Benzo[b]naphtho[2,1-d]thiophene 2,4,6-Trichlorobiphenyl 0.06418940842176607 7 +2,3-Benzofluorene 2,4,6-Trichlorobiphenyl 0.0002396397536589107 1 +Indeno[1,2,3-cd]pyrene 2,4,6-Trichlorobiphenyl 0.006038776377371451 1 +Benzophenone 2,4,6-Trichlorobiphenyl 0.010141050210584708 3 +4-Methylbenzophenone 2,4,6-Trichlorobiphenyl 0.011603085960897003 4 +2,4,6-Tribromophenol 2,4,6-Trichlorobiphenyl 0.06248703615715576 7 +2,6-Dichloro-4-nitroaniline 2,4,6-Trichlorobiphenyl 0.014581555423662922 9 +1-Methylphenanthrene 2,4,6-Trichlorobiphenyl 0.00016033290661964788 1 +Triclosan 2,4,6-Trichlorobiphenyl 0.6750703994360139 23 +Drometrizole 2,4,6-Trichlorobiphenyl 0.0832946644839394 4 +Enzacamene 2,4,6-Trichlorobiphenyl 0.011528964610532913 6 +1,2,7,9-Tetrachlorodibenzofuran 2,4,6-Trichlorobiphenyl 0.06584066511849604 11 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,4,6-Trichlorobiphenyl 0.500468105179496 13 +2,4,6-Trichlorobiphenyl 2,4,6-Trichlorobiphenyl 1.0 47 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,4,6-Trichlorobiphenyl 0.3239614562038157 12 +Mirex 2,4,6-Trichlorobiphenyl 0.002521917112983071 3 +beta-Hexachlorocyclohexane 2,4,6-Trichlorobiphenyl 0.001885365275680171 6 +delta-Hexachlorocyclohexane 2,4,6-Trichlorobiphenyl 0.00011230237744654759 1 +Pentachlorobenzene 2,4,6-Trichlorobiphenyl 0.4485238889739999 16 +Hexachlorobenzene 2,4,6-Trichlorobiphenyl 0.4333120958717188 10 +2,4'-Dichlorodiphenyldichloroethylene 2,4,6-Trichlorobiphenyl 0.896975605424052 14 +2,4'-Dichlorodiphenyldichloroethane 2,4,6-Trichlorobiphenyl 0.0005088158165598561 2 +2,4'-Dichlorodiphenyltrichloroethane 2,4,6-Trichlorobiphenyl 0.043631303268543295 7 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,4,6-Trichlorobiphenyl 0.03999446974081995 7 +2,4,4'-Trichlorobiphenyl 2,4,6-Trichlorobiphenyl 0.9932582834441149 33 +2,2',4,5,5'-Pentachlorobiphenyl 2,4,6-Trichlorobiphenyl 0.7971892861704365 17 +2,3',4,4',5-Pentachlorobiphenyl 2,4,6-Trichlorobiphenyl 0.8049674849658616 14 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,4,6-Trichlorobiphenyl 0.6971575322640161 12 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,4,6-Trichlorobiphenyl 0.005615796079540945 7 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,4,6-Trichlorobiphenyl 0.5805879448992385 12 +2,2',5,5'-Tetrachlorobiphenyl 2,4,6-Trichlorobiphenyl 0.8624927638667467 22 +2,3',4,6-Tetrachlorobiphenyl 2,4,6-Trichlorobiphenyl 0.8894127375159064 23 +2,3',5',6-Tetrachlorobiphenyl 2,4,6-Trichlorobiphenyl 0.9040960082113918 18 +2,2',3,4',5-Pentachlorobiphenyl 2,4,6-Trichlorobiphenyl 0.775515170307771 16 +2,3,3',4,5-Pentachlorobiphenyl 2,4,6-Trichlorobiphenyl 0.7966859577584181 13 +3,3',4,5,5'-Pentachlorobiphenyl 2,4,6-Trichlorobiphenyl 0.7918096743171776 13 +2,3',4,4',5',6-Hexachlorobiphenyl 2,4,6-Trichlorobiphenyl 0.6809680367874502 12 +2,3,3',4,5,6-Hexachlorobiphenyl 2,4,6-Trichlorobiphenyl 0.6843143531862778 17 +2,3,3',4',5',6-Hexachlorobiphenyl 2,4,6-Trichlorobiphenyl 0.6724740050825185 12 +2,3,3',4',5,6-Hexachlorobiphenyl 2,4,6-Trichlorobiphenyl 0.6967340962128333 7 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,4,6-Trichlorobiphenyl 0.5498222491882377 13 +cis-Prallethrin 2,4,6-Trichlorobiphenyl 0.0558537047319532 12 +trans-Prallethrin 2,4,6-Trichlorobiphenyl 0.005173153219223006 9 +trans-Resmethrin 2,4,6-Trichlorobiphenyl 0.002736222845087693 5 +cis-Tetramethrin 2,4,6-Trichlorobiphenyl 0.05522477374415738 2 +trans-Tetramethrin 2,4,6-Trichlorobiphenyl 0.0532991867074184 3 +cis-Phenothrin 2,4,6-Trichlorobiphenyl 0.0176167958934122 5 +trans-Phenothrin 2,4,6-Trichlorobiphenyl 0.016327914375977227 6 +Chlorpyrifos oxon 2,4,6-Trichlorobiphenyl 0.03346113791954634 12 +Transfluthrin 2,4,6-Trichlorobiphenyl 0.0005379609685707929 3 +cis-Permethrin 2,4,6-Trichlorobiphenyl 0.0006552491986347985 2 +trans-Permethrin 2,4,6-Trichlorobiphenyl 0.0004410443416258986 1 +cis-Allethrin 2,4,6-Trichlorobiphenyl 0.014643944818285152 9 +trans-Allethrin 2,4,6-Trichlorobiphenyl 0.0022170475323126664 6 +cis-Cypermethrin_isomer1 2,4,6-Trichlorobiphenyl 0.00043305974995434647 1 +trans-Cypermethrin_isomer1 2,4,6-Trichlorobiphenyl 0.0001399749221443205 1 +cis-Cypermethrin_isomer2 2,4,6-Trichlorobiphenyl 0.002189214850195541 2 +trans-Cypermethrin_isomer2 2,4,6-Trichlorobiphenyl 0.004339172008657223 6 +trans-Cyfluthrin_Isomer2 2,4,6-Trichlorobiphenyl 0.004456202297773032 4 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,4,6-Trichlorobiphenyl 0.040993061247242876 13 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,4,6-Trichlorobiphenyl 0.030408367308178353 12 +Estragole 2,4,6-Trichlorobiphenyl 0.035106511898456455 5 +Benzyl benzoate 2,4,6-Trichlorobiphenyl 0.0012682294799322583 2 +Benzyl cinnamate 2,4,6-Trichlorobiphenyl 0.01307961580264265 6 +Camphor 2,4,6-Trichlorobiphenyl 0.0068988813640669605 2 +Eucalyptol 2,4,6-Trichlorobiphenyl 0.004851216121389935 2 +Coumarin 2,4,6-Trichlorobiphenyl 0.00024203745708831475 1 +Limonene 2,4,6-Trichlorobiphenyl 0.0023762794925219887 3 +Isomethyl-alpha-ionone 2,4,6-Trichlorobiphenyl 0.0002599047838910927 1 +delta-Iraldeine 2,4,6-Trichlorobiphenyl 0.0002401095561174158 1 +Safrole 2,4,6-Trichlorobiphenyl 0.020054781488235834 5 +Cashmeran 2,4,6-Trichlorobiphenyl 0.010582048428683825 3 +Phantolide 2,4,6-Trichlorobiphenyl 0.00017275983787112727 1 +Iprovalicarb isomer 2 2,4,6-Trichlorobiphenyl 0.0039446148379098074 5 +Thiobencarb 2,4,6-Trichlorobiphenyl 0.030091964500474317 5 +Isoprocarb 2,4,6-Trichlorobiphenyl 0.04459910548161299 5 +Linuron 2,4,6-Trichlorobiphenyl 0.027154490951158645 18 +Metobromuron 2,4,6-Trichlorobiphenyl 0.0018022139004969784 6 +Monolinuron 2,4,6-Trichlorobiphenyl 0.007562544901679574 4 +Pirimicarb 2,4,6-Trichlorobiphenyl 0.022999000052650157 2 +Benalaxyl 2,4,6-Trichlorobiphenyl 0.0016193147597556225 2 +Benzoximate 2,4,6-Trichlorobiphenyl 0.07094855159516404 5 +Boscalid 2,4,6-Trichlorobiphenyl 0.018668620318933942 5 +Myclobutanil 2,4,6-Trichlorobiphenyl 0.013277441337149476 10 +Oxadixyl 2,4,6-Trichlorobiphenyl 0.0637492026350957 5 +Picoxystrobin 2,4,6-Trichlorobiphenyl 0.01406736062518855 4 +Terbumeton 2,4,6-Trichlorobiphenyl 0.0006428363365698525 3 +Rotenone 2,4,6-Trichlorobiphenyl 0.0009658085143997028 3 +Enilconazole 2,4,6-Trichlorobiphenyl 0.007368474196300345 10 +Bupirimate 2,4,6-Trichlorobiphenyl 0.00580666810495485 2 +Carboxin 2,4,6-Trichlorobiphenyl 0.0034831001628819825 3 +Ethofumesate 2,4,6-Trichlorobiphenyl 0.03384369964968796 9 +Fenamidone 2,4,6-Trichlorobiphenyl 0.014094580531893271 3 +Perylene 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.000764358229746351 1 +Phenanthrene 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0016375028841747708 1 +Anthracene 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0031568906905926515 2 +para-Terphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.004666590441566961 3 +Benzo[b]naphtho[2,1-d]thiophene 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.019810595706882723 4 +2,3-Benzofluorene 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0026740452302174444 2 +Benzofluoranthene 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.004666420496243649 3 +Benzo(k)fluoranthene 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0015247602187009755 2 +Dibenzanthracene 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0016827514741955523 1 +Dicofol 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.012097227562693241 16 +Benzophenone 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0035745756793947674 3 +4-Methylbenzophenone 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.003413476883198028 4 +2,4,6-Tribromophenol 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0624287848329897 29 +2,6-Dichloro-4-nitroaniline 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.022823375758812853 8 +1-Methylphenanthrene 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.005224875080364094 3 +Triclosan 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.26216043871549816 18 +Drometrizole 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.031694023648678724 2 +Enzacamene 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.006049747305763977 7 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.00033654877439574224 1 +1,2,7,9-Tetrachlorodibenzofuran 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.03375151468606618 10 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.592816194739879 56 +2,4,6-Trichlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.3239614562038157 12 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 1.0 178 +Mirex 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.001804846560688168 5 +Pentachlorobenzene 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.3173068428752222 20 +Hexachlorobenzene 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.43500074349288875 25 +2,4'-Dichlorodiphenyldichloroethylene 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.4458732434665633 17 +2,4'-Dichlorodiphenyldichloroethane 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.000687481016999059 2 +2,4'-Dichlorodiphenyltrichloroethane 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.008171944710159256 7 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.04309027359903548 9 +2,4,4'-Trichlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.31971299509702494 10 +2,2',4,5,5'-Pentachlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.5060245181437208 26 +2,3',4,4',5-Pentachlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.5008772973640313 19 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.5721009728408508 37 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.014297193271004864 21 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.6140346125285668 57 +2,2',5,5'-Tetrachlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.42325943102048 19 +2,3',4,6-Tetrachlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.42457806322407404 16 +2,3',5',6-Tetrachlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.4429954455313881 17 +2,2',3,4',5-Pentachlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.49765652825726114 28 +2,3,3',4,5-Pentachlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.5084404473342198 18 +3,3',4,5,5'-Pentachlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.5050014989777962 19 +2,3',4,4',5',6-Hexachlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.5802430381650304 37 +2,3,3',4,5,6-Hexachlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.57909317549784 36 +2,3,3',4',5',6-Hexachlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.5797775194220892 37 +2,3,3',4',5,6-Hexachlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.5635588661140523 26 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.6179577693709986 55 +cis-Prallethrin 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.00799192279495765 8 +trans-Prallethrin 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.02909336749532583 3 +trans-Resmethrin 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0931738830367244 17 +cis-Tetramethrin 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.003038423326566467 4 +Bifenthrin 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.00011551806555657367 1 +cis-Phenothrin 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.017412316125492582 11 +trans-Phenothrin 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.01454012505642381 9 +trans-Cyphenothrin 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0009756754203027302 2 +Deltamethrin 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0001513219169652497 1 +Chlorpyrifos oxon 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.20254587778575542 18 +Transfluthrin 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.000468178872454746 1 +cis-Permethrin 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.004826323709637297 2 +trans-Permethrin 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.005171795936402559 2 +cis-Allethrin 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.005236492846702587 8 +trans-Allethrin 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.000547962427270349 1 +cis-Cypermethrin_isomer1 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0020072613930341857 2 +trans-Cypermethrin_isomer1 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.00014487849280589676 1 +trans-Cypermethrin_isomer2 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0033121499745499693 5 +cis-Cyfluthrin_isomer1 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0003885565953906805 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.056821615879514016 25 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.06746613451140089 38 +Estragole 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.04311864653920811 6 +Benzyl cinnamate 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.00025062032554024527 1 +Camphor 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0014415205951373601 1 +Eucalyptol 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.011531246368663171 2 +Coumarin 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0010201124095701821 1 +Limonene 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.010088183644133228 4 +delta-Iraldeine 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0050773692170626794 3 +Safrole 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.041889909725314506 6 +Cashmeran 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.011228613748248522 5 +Phantolide 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0006160621202544933 1 +Iprovalicarb isomer 2 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.010980498052872012 4 +Propoxur 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0005134140217742418 1 +Pyraclostrobin 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0012669104290044166 2 +Thiobencarb 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.004730424925667997 3 +Isoprocarb 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.014646123610476645 3 +Linuron 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.024067575579163808 12 +Metobromuron 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0031537071497631172 5 +Monolinuron 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.018825634961797913 3 +Benalaxyl 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0002467267592021937 1 +Boscalid 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.007389608811648863 3 +Myclobutanil 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.00472291171990982 3 +Picoxystrobin 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.005809088541339089 2 +Terbumeton 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0005888187077142226 2 +Rotenone 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0008420362502280296 3 +Enilconazole 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0011003680142211475 3 +Bupirimate 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.000109079039185685 1 +Ethofumesate 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.0010214355576870077 2 +Fenamidone 2,2',3,3',4,5',6,6'-Octachlorobiphenyl 0.005184721153651502 3 +Benzophenone Mirex 0.000735293984202452 1 +2,4,6-Tribromophenol Mirex 0.012651710377274248 6 +2,6-Dichloro-4-nitroaniline Mirex 0.0083171818168992 2 +Triclosan Mirex 0.003932295579786858 6 +1,2,7,9-Tetrachlorodibenzofuran Mirex 0.0018496090186638466 2 +2,2',3,4,5,5',6-Heptachlorobiphenyl Mirex 0.009298702085748832 12 +2,4,6-Trichlorobiphenyl Mirex 0.002521917112983071 3 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Mirex 0.001804846560688168 5 +Mirex Mirex 1.0 86 +Pentachlorobenzene Mirex 0.0011761564020718648 2 +Hexachlorobenzene Mirex 0.001475686067348386 2 +2,4'-Dichlorodiphenyldichloroethylene Mirex 0.01329918467947194 3 +2,4'-Dichlorodiphenyltrichloroethane Mirex 0.006331228693918364 11 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Mirex 0.027103812800006934 12 +2,4,4'-Trichlorobiphenyl Mirex 0.0018537216444419152 2 +2,2',4,5,5'-Pentachlorobiphenyl Mirex 0.01087216321751519 12 +2,3',4,4',5-Pentachlorobiphenyl Mirex 0.011203252666245878 8 +2,2',3,4,4',5'-Hexachlorobiphenyl Mirex 0.011953437487995685 14 +2,2',4,4',5,5'-Hexachlorobiphenyl Mirex 0.018905731792470102 15 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Mirex 0.007011477479210658 14 +2,2',5,5'-Tetrachlorobiphenyl Mirex 0.004746231566342102 6 +2,3',4,6-Tetrachlorobiphenyl Mirex 0.005225031648100124 8 +2,3',5',6-Tetrachlorobiphenyl Mirex 0.004096009534150997 6 +2,2',3,4',5-Pentachlorobiphenyl Mirex 0.010467427654695582 12 +2,3,3',4,5-Pentachlorobiphenyl Mirex 0.0122677929078722 9 +3,3',4,5,5'-Pentachlorobiphenyl Mirex 0.014142468942441618 9 +2,3',4,4',5',6-Hexachlorobiphenyl Mirex 0.01252373385117648 14 +2,3,3',4,5,6-Hexachlorobiphenyl Mirex 0.01058283661070456 15 +2,3,3',4',5',6-Hexachlorobiphenyl Mirex 0.013683003189193235 14 +2,3,3',4',5,6-Hexachlorobiphenyl Mirex 0.008036983898065493 9 +2,3,3',4',5,5',6-Heptachlorobiphenyl Mirex 0.005016652307959818 10 +cis-Prallethrin Mirex 0.003237334824327734 6 +trans-Prallethrin Mirex 0.0005009776586621695 1 +trans-Resmethrin Mirex 0.008327744432042726 9 +cis-Tetramethrin Mirex 0.0005454500204245235 1 +trans-Tetramethrin Mirex 0.0003682202891908924 3 +cis-Phenothrin Mirex 0.011296070689085247 11 +trans-Phenothrin Mirex 0.009710261274754139 11 +Deltamethrin Mirex 0.0001825655691784264 2 +Chlorpyrifos oxon Mirex 0.0002484508713559025 2 +cis-Allethrin Mirex 0.0014395548475809772 3 +trans-Allethrin Mirex 0.00151417606655783 1 +cis-Cypermethrin_isomer2 Mirex 0.00013649268853311198 1 +trans-Cypermethrin_isomer2 Mirex 0.0005190933487369059 4 +cis-Cyfluthrin_isomer1 Mirex 0.0002850950584613983 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Mirex 0.005812069727455969 8 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Mirex 0.02142149584974068 13 +Iprovalicarb isomer 2 Mirex 0.010869095117342097 5 +Linuron Mirex 0.004488696849470855 8 +Metobromuron Mirex 0.0008065454157890009 4 +Monolinuron Mirex 0.0011975009597364244 1 +Boscalid Mirex 0.0003155264898951811 1 +Rotenone Mirex 8.887020406744576e-05 1 +Perylene beta-Hexachlorocyclohexane 0.008413733301153947 2 +Phenanthrene beta-Hexachlorocyclohexane 0.06895826640552262 4 +Anthracene beta-Hexachlorocyclohexane 0.08229250437871387 6 +Fluoranthene beta-Hexachlorocyclohexane 0.014610568633953097 4 +Pyrene beta-Hexachlorocyclohexane 0.013381049447278056 4 +para-Terphenyl beta-Hexachlorocyclohexane 0.015219351164585207 4 +Benzo[b]naphtho[2,1-d]thiophene beta-Hexachlorocyclohexane 0.001300706478357921 2 +2,3-Benzofluorene beta-Hexachlorocyclohexane 0.0006701627765585548 3 +Benzofluoranthene beta-Hexachlorocyclohexane 0.011265720977875536 2 +Benzo(k)fluoranthene beta-Hexachlorocyclohexane 0.0091943954994619 2 +Indeno[1,2,3-cd]pyrene beta-Hexachlorocyclohexane 0.014208455810448153 3 +Benzophenone beta-Hexachlorocyclohexane 0.006130641011878299 3 +4-Methylbenzophenone beta-Hexachlorocyclohexane 0.009400069798370027 4 +2,6-Dichloro-4-nitroaniline beta-Hexachlorocyclohexane 0.0002556045344442958 2 +1-Methylphenanthrene beta-Hexachlorocyclohexane 0.001508414402642315 3 +Triclosan beta-Hexachlorocyclohexane 0.01032077360344524 6 +Drometrizole beta-Hexachlorocyclohexane 0.014224101635613001 7 +Enzacamene beta-Hexachlorocyclohexane 0.11978853715567502 40 +Octrizole beta-Hexachlorocyclohexane 8.296029112196224e-05 1 +2,2',3,4,5,5',6-Heptachlorobiphenyl beta-Hexachlorocyclohexane 0.0009337128005120349 2 +2,4,6-Trichlorobiphenyl beta-Hexachlorocyclohexane 0.001885365275680171 6 +beta-Hexachlorocyclohexane beta-Hexachlorocyclohexane 1.0 69 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane beta-Hexachlorocyclohexane 0.08061541088057964 26 +Lindane beta-Hexachlorocyclohexane 0.08480944513594423 29 +delta-Hexachlorocyclohexane beta-Hexachlorocyclohexane 0.08308928507870389 26 +epsilon-Hexachlorocyclohexane beta-Hexachlorocyclohexane 0.08388843310036266 25 +2,4'-Dichlorodiphenyldichloroethylene beta-Hexachlorocyclohexane 0.0010098228177170816 3 +2,4'-Dichlorodiphenyldichloroethane beta-Hexachlorocyclohexane 0.04713817328898086 17 +1,2,7,9-Tetrachlorodibenzo-p-dioxin beta-Hexachlorocyclohexane 0.0027861346167002473 2 +2,4,4'-Trichlorobiphenyl beta-Hexachlorocyclohexane 0.0015210040267716566 4 +2,2',4,5,5'-Pentachlorobiphenyl beta-Hexachlorocyclohexane 0.004272507650190432 2 +2,3',4,4',5-Pentachlorobiphenyl beta-Hexachlorocyclohexane 0.0043166368936425606 1 +2,2',3,4,4',5'-Hexachlorobiphenyl beta-Hexachlorocyclohexane 0.0006287531058035628 1 +2,2',4,4',5,5'-Hexachlorobiphenyl beta-Hexachlorocyclohexane 4.3902343314059955e-05 1 +2,2',3,4,4',5,5'-Heptachlorobiphenyl beta-Hexachlorocyclohexane 0.0006359860618165683 2 +2,2',5,5'-Tetrachlorobiphenyl beta-Hexachlorocyclohexane 0.0005852060149617447 3 +2,3',4,6-Tetrachlorobiphenyl beta-Hexachlorocyclohexane 0.0005592134094322749 2 +2,3',5',6-Tetrachlorobiphenyl beta-Hexachlorocyclohexane 0.0004311988615687551 1 +2,2',3,4',5-Pentachlorobiphenyl beta-Hexachlorocyclohexane 0.003781065464669588 2 +2,3,3',4,5-Pentachlorobiphenyl beta-Hexachlorocyclohexane 0.004075622123667033 1 +3,3',4,5,5'-Pentachlorobiphenyl beta-Hexachlorocyclohexane 0.004676701954288981 1 +2,3',4,4',5',6-Hexachlorobiphenyl beta-Hexachlorocyclohexane 0.0005716571298357186 1 +2,3,3',4,5,6-Hexachlorobiphenyl beta-Hexachlorocyclohexane 0.0017687185694771758 3 +2,3,3',4',5',6-Hexachlorobiphenyl beta-Hexachlorocyclohexane 0.0008431430052751506 1 +2,3,3',4',5,6-Hexachlorobiphenyl beta-Hexachlorocyclohexane 0.001111901792096843 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl beta-Hexachlorocyclohexane 0.0008184696657350032 2 +cis-Prallethrin beta-Hexachlorocyclohexane 0.0017985653683362528 5 +trans-Prallethrin beta-Hexachlorocyclohexane 0.024560769653802435 13 +cis-Resmethrin beta-Hexachlorocyclohexane 0.0020020946103146238 7 +cis-Tetramethrin beta-Hexachlorocyclohexane 0.004354854118193347 6 +trans-Tetramethrin beta-Hexachlorocyclohexane 0.0002168419337703628 1 +Bifenthrin beta-Hexachlorocyclohexane 0.00790162109165923 4 +Fenpropathrin beta-Hexachlorocyclohexane 0.024175704094961583 17 +cis-Phenothrin beta-Hexachlorocyclohexane 0.0003238599998184605 1 +trans-Phenothrin beta-Hexachlorocyclohexane 0.0008463387173175029 2 +cis-Cyphenothrin beta-Hexachlorocyclohexane 0.0017302820796476941 5 +Flucythrinate_isomer2 beta-Hexachlorocyclohexane 7.630213959219157e-05 1 +cis-Fenvalerate beta-Hexachlorocyclohexane 0.011219380185350673 3 +trans-Fenvalerate beta-Hexachlorocyclohexane 0.01222545777101955 4 +Deltamethrin beta-Hexachlorocyclohexane 0.016628603576003712 12 +Chlorpyrifos oxon beta-Hexachlorocyclohexane 0.007015829340915285 16 +Tefluthrin beta-Hexachlorocyclohexane 0.019451558854560687 3 +Transfluthrin beta-Hexachlorocyclohexane 0.02152324160337226 9 +cis-Permethrin beta-Hexachlorocyclohexane 0.0030068369114511937 4 +trans-Permethrin beta-Hexachlorocyclohexane 0.002554628669037896 3 +cis-Allethrin beta-Hexachlorocyclohexane 0.0052216477204468145 3 +trans-Allethrin beta-Hexachlorocyclohexane 0.007672786445722313 9 +cis-Cypermethrin_isomer1 beta-Hexachlorocyclohexane 0.0019774018577870876 5 +trans-Cypermethrin_isomer1 beta-Hexachlorocyclohexane 0.005678987902740648 6 +cis-Cypermethrin_isomer2 beta-Hexachlorocyclohexane 0.0012510541620767196 5 +trans-Cypermethrin_isomer2 beta-Hexachlorocyclohexane 0.026834877260504677 10 +cis-Cyfluthrin_isomer1 beta-Hexachlorocyclohexane 0.006431652840650618 5 +trans-Cyfluthrin_isomer1 beta-Hexachlorocyclohexane 0.00947427575296855 7 +cis-Cyfluthrin_isomer2 beta-Hexachlorocyclohexane 0.022185626984465353 5 +trans-Cyfluthrin_Isomer2 beta-Hexachlorocyclohexane 0.015028584488675521 6 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin beta-Hexachlorocyclohexane 0.00415725835768884 3 +Benzyl benzoate beta-Hexachlorocyclohexane 0.010180124890461084 4 +Benzyl cinnamate beta-Hexachlorocyclohexane 0.030336087661463704 13 +Benzyl salicylate beta-Hexachlorocyclohexane 0.010232215061157913 3 +Eucalyptol beta-Hexachlorocyclohexane 0.0006986208693982762 3 +Limonene beta-Hexachlorocyclohexane 0.00014625262378380698 1 +Isomethyl-alpha-ionone beta-Hexachlorocyclohexane 0.011852743898520568 12 +delta-Iraldeine beta-Hexachlorocyclohexane 0.03577314564235172 11 +Safrole beta-Hexachlorocyclohexane 0.021041307521405046 5 +Cashmeran beta-Hexachlorocyclohexane 0.039837054671217106 23 +Celestolide beta-Hexachlorocyclohexane 0.03141254543018021 12 +Phantolide beta-Hexachlorocyclohexane 0.049454118090091065 13 +Propham beta-Hexachlorocyclohexane 0.18169215585436302 5 +Propoxur beta-Hexachlorocyclohexane 0.001452268359375257 2 +Thiobencarb beta-Hexachlorocyclohexane 0.022819899479996093 11 +Isoprocarb beta-Hexachlorocyclohexane 0.0006978362103397597 1 +Linuron beta-Hexachlorocyclohexane 0.4044704911578546 32 +Metobromuron beta-Hexachlorocyclohexane 0.42796926620458153 14 +Monolinuron beta-Hexachlorocyclohexane 0.5172816435067169 20 +Pirimicarb beta-Hexachlorocyclohexane 0.0157238896495793 8 +Benalaxyl beta-Hexachlorocyclohexane 0.01860892492806084 7 +Benzoximate beta-Hexachlorocyclohexane 0.016317561370300878 12 +Boscalid beta-Hexachlorocyclohexane 0.003728764863261144 4 +Butafenacil beta-Hexachlorocyclohexane 0.009300396546751709 2 +Myclobutanil beta-Hexachlorocyclohexane 0.07025604508143335 28 +Oxadixyl beta-Hexachlorocyclohexane 0.06893358806960832 27 +Picoxystrobin beta-Hexachlorocyclohexane 0.011816285440812214 5 +Piperonyl butoxide beta-Hexachlorocyclohexane 0.18012831853270558 7 +Terbumeton beta-Hexachlorocyclohexane 0.016150703975085678 13 +Rotenone beta-Hexachlorocyclohexane 0.0018653731003138753 4 +Enilconazole beta-Hexachlorocyclohexane 0.07011313000404837 20 +Acibenzolar-S-methyl beta-Hexachlorocyclohexane 0.09637206749655673 13 +Bupirimate beta-Hexachlorocyclohexane 0.08219851677297808 17 +Buprofezin beta-Hexachlorocyclohexane 0.033010012158286195 21 +Carboxin beta-Hexachlorocyclohexane 0.03668777462782617 8 +Ethofumesate beta-Hexachlorocyclohexane 0.07922514426146929 16 +Fenamidone beta-Hexachlorocyclohexane 0.02402038383021682 7 +Perylene alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.0005491770202375849 1 +Phenanthrene alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.00019500908263493053 1 +Anthracene alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.0002293168248786326 1 +Fluoranthene alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.0011075493459634764 1 +Pyrene alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.0013134455825572747 1 +para-Terphenyl alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.0013019841391899952 1 +Benzo[b]naphtho[2,1-d]thiophene alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.0008787976794638509 1 +2,3-Benzofluorene alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.0019032104612936092 2 +Benzofluoranthene alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.0014630053140709906 1 +Benzo(k)fluoranthene alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.0008331079948737106 1 +Indeno[1,2,3-cd]pyrene alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.004997145027798724 3 +Dibenzanthracene alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.006454082861325456 4 +Benzophenone alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.002985310400510321 3 +4-Methylbenzophenone alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.012899548943804313 5 +1-Methylphenanthrene alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.005216954161961447 2 +Triclosan alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.014083776360481066 7 +Drometrizole alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.034047274527920855 9 +Enzacamene alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.15024774473848782 32 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.0014870727025762592 2 +Octrizole alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.0026545975315780063 1 +1,2,7,9-Tetrachlorodibenzofuran alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.0009114081977390552 1 +beta-Hexachlorocyclohexane alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.08061541088057964 26 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane alpha-1,2,3,4,5,6-Hexachlorocyclohexane 1.0 62 +Lindane alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.9980457045292844 60 +delta-Hexachlorocyclohexane alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.9971817040809485 57 +epsilon-Hexachlorocyclohexane alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.9961693107217389 60 +2,4'-Dichlorodiphenyldichloroethylene alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.0006601225077538208 1 +2,4'-Dichlorodiphenyldichloroethane alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.15875228343558762 10 +2,4'-Dichlorodiphenyltrichloroethane alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.00015497114783623021 1 +cis-Prallethrin alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.00986000565915901 6 +trans-Prallethrin alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.027858793345905162 16 +cis-Resmethrin alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.009773340169627024 11 +cis-Tetramethrin alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.012993237791921538 4 +trans-Tetramethrin alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.006807400053925379 5 +Bifenthrin alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.00398700484407781 3 +Fenpropathrin alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.03547258353059506 15 +cis-Phenothrin alpha-1,2,3,4,5,6-Hexachlorocyclohexane 6.725393202743556e-05 1 +cis-Cyphenothrin alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.024038533674816936 10 +Flucythrinate_isomer2 alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.0013600450832016156 3 +cis-Fenvalerate alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.025320235608738924 4 +trans-Fenvalerate alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.02398164839315808 8 +Deltamethrin alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.0048544959061241275 6 +Chlorpyrifos oxon alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.005954923602108111 4 +lambda-Cyhalothrin alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.001119830000304321 1 +Tefluthrin alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.04001350558436775 4 +Transfluthrin alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.0020730588625634057 6 +cis-Permethrin alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.013362860676791289 6 +trans-Permethrin alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.014099387972510565 7 +cis-Allethrin alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.045236617303834 9 +trans-Allethrin alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.01989902467869259 9 +cis-Cypermethrin_isomer1 alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.010077443949034003 7 +trans-Cypermethrin_isomer1 alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.005002349269585771 4 +cis-Cypermethrin_isomer2 alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.014270288062765049 7 +trans-Cypermethrin_isomer2 alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.01449504911317908 9 +cis-Cyfluthrin_isomer1 alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.007542414118343652 6 +trans-Cyfluthrin_isomer1 alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.007466422899956844 9 +cis-Cyfluthrin_isomer2 alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.0045924181637535585 7 +trans-Cyfluthrin_Isomer2 alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.004002864823059021 6 +Estragole alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.00033900973952177035 1 +Benzyl benzoate alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.03471146256332136 6 +Benzyl cinnamate alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.04876585861853895 12 +Camphor alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.004046357399418615 4 +Eucalyptol alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.024022321734494624 5 +Limonene alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.0023401368826550593 2 +Isomethyl-alpha-ionone alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.06120505922309892 7 +delta-Iraldeine alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.07062704615114215 4 +Cashmeran alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.04394540646821708 14 +Celestolide alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.003642899008746294 6 +Phantolide alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.013988257868290792 6 +Iprovalicarb isomer 2 alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.00037123701414590245 1 +Propham alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.003057028467211949 1 +Thiobencarb alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.027469060641662473 8 +Linuron alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.013132746724895774 15 +Metobromuron alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.01374100729901456 8 +Monolinuron alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.013759072718268234 7 +Pirimicarb alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.03151376355050493 4 +Benalaxyl alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.006068306836302125 8 +Benzoximate alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.005890634214785531 8 +Boscalid alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.0012492813608944605 5 +Butafenacil alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.0034447490015295013 2 +Myclobutanil alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.045933985022029354 24 +Oxadixyl alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.052627675832995865 16 +Picoxystrobin alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.061976809393788135 6 +Piperonyl butoxide alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.001997173062670292 3 +Terbumeton alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.0249441911558561 10 +Rotenone alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.003941052883331868 3 +Enilconazole alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.03814894346901983 13 +Acibenzolar-S-methyl alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.008506476884365188 3 +Bupirimate alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.05366525414076457 13 +Buprofezin alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.03544177698289223 15 +Carboxin alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.005534816688639103 5 +Ethofumesate alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.02549601122828108 14 +Fenamidone alpha-1,2,3,4,5,6-Hexachlorocyclohexane 0.005598808948450314 8 +Perylene Lindane 0.0008209590469777335 1 +Fluoranthene Lindane 0.0010534614204288108 1 +Pyrene Lindane 0.001249302574282196 1 +para-Terphenyl Lindane 0.0018593812994985002 1 +Benzo[b]naphtho[2,1-d]thiophene Lindane 0.0008104199378815903 1 +2,3-Benzofluorene Lindane 0.0018600119265041349 2 +Benzofluoranthene Lindane 0.0021870315109752307 1 +Benzo(k)fluoranthene Lindane 0.0012454045240370083 1 +Indeno[1,2,3-cd]pyrene Lindane 0.006889227619801917 3 +Dibenzanthracene Lindane 0.008219262508622038 4 +Benzophenone Lindane 0.0027246061857151625 2 +4-Methylbenzophenone Lindane 0.012501887432353276 4 +1-Methylphenanthrene Lindane 0.005382168041512767 2 +Triclosan Lindane 0.01946425487069147 6 +Drometrizole Lindane 0.04322552506503204 9 +Enzacamene Lindane 0.15262829554946356 33 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Lindane 0.0015527783637499187 2 +Octrizole Lindane 0.0027279798899342623 1 +1,2,7,9-Tetrachlorodibenzofuran Lindane 0.0013158491850208652 1 +beta-Hexachlorocyclohexane Lindane 0.08480944513594423 29 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Lindane 0.9980457045292844 60 +Lindane Lindane 1.0 67 +delta-Hexachlorocyclohexane Lindane 0.9978212858801224 60 +epsilon-Hexachlorocyclohexane Lindane 0.9951342521678775 62 +2,4'-Dichlorodiphenyldichloroethylene Lindane 0.0008089673399791542 1 +2,4'-Dichlorodiphenyldichloroethane Lindane 0.16057218817880758 10 +2,4'-Dichlorodiphenyltrichloroethane Lindane 0.0004490898471465149 2 +2,2',4,4',5,5'-Hexachlorobiphenyl Lindane 3.7991636668968735e-05 1 +cis-Prallethrin Lindane 0.010623348277194484 6 +trans-Prallethrin Lindane 0.030861914907322544 15 +cis-Resmethrin Lindane 0.010851037908623639 11 +cis-Tetramethrin Lindane 0.013565699072619015 4 +trans-Tetramethrin Lindane 0.008318374841635078 5 +Bifenthrin Lindane 0.0012023156626173011 2 +Fenpropathrin Lindane 0.045780968849042994 17 +cis-Phenothrin Lindane 7.034548333826436e-05 1 +cis-Cyphenothrin Lindane 0.026643519069863324 11 +Flucythrinate_isomer2 Lindane 0.001704908184992685 3 +cis-Fenvalerate Lindane 0.026904346320030578 4 +trans-Fenvalerate Lindane 0.025569697634223478 8 +Deltamethrin Lindane 0.006505484906529363 6 +Chlorpyrifos oxon Lindane 0.006504296068661834 5 +lambda-Cyhalothrin Lindane 0.0011885006451296943 1 +Tefluthrin Lindane 0.050036253893782516 5 +Transfluthrin Lindane 0.00238979574041193 6 +cis-Permethrin Lindane 0.015980568901767033 7 +trans-Permethrin Lindane 0.016617352565584248 6 +cis-Allethrin Lindane 0.052464237580148294 8 +trans-Allethrin Lindane 0.022488695844132996 10 +cis-Cypermethrin_isomer1 Lindane 0.011936480472299999 6 +trans-Cypermethrin_isomer1 Lindane 0.005369414668354978 4 +cis-Cypermethrin_isomer2 Lindane 0.01673192668016519 7 +trans-Cypermethrin_isomer2 Lindane 0.016576862485183728 8 +cis-Cyfluthrin_isomer1 Lindane 0.00809857936989508 6 +trans-Cyfluthrin_isomer1 Lindane 0.008416068132798105 9 +cis-Cyfluthrin_isomer2 Lindane 0.005280372685118787 6 +trans-Cyfluthrin_Isomer2 Lindane 0.00482967219010524 6 +Estragole Lindane 0.00042663643184484286 1 +Benzyl benzoate Lindane 0.03681031919418442 7 +Benzyl cinnamate Lindane 0.052818861929891534 13 +Benzyl salicylate Lindane 0.0008696503894601101 1 +Camphor Lindane 0.0052927143083904985 4 +Eucalyptol Lindane 0.03252321654191833 5 +Limonene Lindane 0.0026862337982163104 2 +Isomethyl-alpha-ionone Lindane 0.0613276605557105 7 +delta-Iraldeine Lindane 0.06952896150135277 4 +Cashmeran Lindane 0.04488785801915005 15 +Celestolide Lindane 0.004347303417232428 6 +Phantolide Lindane 0.014277951468245146 6 +Iprovalicarb isomer 2 Lindane 0.000415815309215799 1 +Propham Lindane 0.003012859765327273 1 +Thiobencarb Lindane 0.04313588707950394 9 +Linuron Lindane 0.019188917633993774 17 +Metobromuron Lindane 0.018687149897416017 9 +Monolinuron Lindane 0.018343836935627432 9 +Pirimicarb Lindane 0.031348353490019444 4 +Benalaxyl Lindane 0.006382304538757226 8 +Benzoximate Lindane 0.0067591183162215174 7 +Boscalid Lindane 0.001672948026586969 5 +Butafenacil Lindane 0.004939428525712676 2 +Myclobutanil Lindane 0.05228737935630691 26 +Oxadixyl Lindane 0.05801081079680525 17 +Picoxystrobin Lindane 0.06373739443933811 5 +Piperonyl butoxide Lindane 0.0023195781977258492 3 +Terbumeton Lindane 0.025717206503641458 11 +Rotenone Lindane 0.004498139847495575 3 +Enilconazole Lindane 0.04183798827258589 16 +Acibenzolar-S-methyl Lindane 0.008582949942155528 3 +Bupirimate Lindane 0.05417349428284349 13 +Buprofezin Lindane 0.04154416877352015 15 +Carboxin Lindane 0.006604266412839221 5 +Ethofumesate Lindane 0.0271854837654889 16 +Fenamidone Lindane 0.006086228481598814 7 +Perylene delta-Hexachlorocyclohexane 0.0005388743414914208 1 +Fluoranthene delta-Hexachlorocyclohexane 0.0011595125569913644 1 +Pyrene delta-Hexachlorocyclohexane 0.0013750688865019837 1 +para-Terphenyl delta-Hexachlorocyclohexane 0.001172380149376556 1 +Benzo[b]naphtho[2,1-d]thiophene delta-Hexachlorocyclohexane 0.0008125671756012301 1 +2,3-Benzofluorene delta-Hexachlorocyclohexane 0.0016265842738594446 2 +Benzofluoranthene delta-Hexachlorocyclohexane 0.0014355590204364111 1 +Benzo(k)fluoranthene delta-Hexachlorocyclohexane 0.0008174787101153434 1 +Indeno[1,2,3-cd]pyrene delta-Hexachlorocyclohexane 0.006367661591434993 3 +Dibenzanthracene delta-Hexachlorocyclohexane 0.006506568123243933 4 +Benzophenone delta-Hexachlorocyclohexane 0.002511360569944139 2 +4-Methylbenzophenone delta-Hexachlorocyclohexane 0.012269860716841654 4 +1-Methylphenanthrene delta-Hexachlorocyclohexane 0.0052346085183978585 2 +Triclosan delta-Hexachlorocyclohexane 0.013039728450851867 6 +Drometrizole delta-Hexachlorocyclohexane 0.03690737022884391 8 +Enzacamene delta-Hexachlorocyclohexane 0.14976592357821436 31 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol delta-Hexachlorocyclohexane 0.0015201606235277826 2 +Octrizole delta-Hexachlorocyclohexane 0.002650057885232133 1 +1,2,7,9-Tetrachlorodibenzofuran delta-Hexachlorocyclohexane 0.0013486998624750413 2 +2,4,6-Trichlorobiphenyl delta-Hexachlorocyclohexane 0.00011230237744654759 1 +beta-Hexachlorocyclohexane delta-Hexachlorocyclohexane 0.08308928507870389 26 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane delta-Hexachlorocyclohexane 0.9971817040809485 57 +Lindane delta-Hexachlorocyclohexane 0.9978212858801224 60 +delta-Hexachlorocyclohexane delta-Hexachlorocyclohexane 1.0 64 +epsilon-Hexachlorocyclohexane delta-Hexachlorocyclohexane 0.9910499284084959 59 +Hexachlorobenzene delta-Hexachlorocyclohexane 0.00014409398652398878 1 +2,4'-Dichlorodiphenyldichloroethylene delta-Hexachlorocyclohexane 0.0006502385752357062 1 +2,4'-Dichlorodiphenyldichloroethane delta-Hexachlorocyclohexane 0.17265541573902127 11 +2,4'-Dichlorodiphenyltrichloroethane delta-Hexachlorocyclohexane 0.0005047223134570727 3 +2,4,4'-Trichlorobiphenyl delta-Hexachlorocyclohexane 0.0001291885685307575 1 +2,3,3',4,5,6-Hexachlorobiphenyl delta-Hexachlorocyclohexane 0.00011909867199405673 1 +cis-Prallethrin delta-Hexachlorocyclohexane 0.009642191370475584 6 +trans-Prallethrin delta-Hexachlorocyclohexane 0.029675825233905096 16 +cis-Resmethrin delta-Hexachlorocyclohexane 0.011920421789076282 12 +cis-Tetramethrin delta-Hexachlorocyclohexane 0.013153502505526337 4 +trans-Tetramethrin delta-Hexachlorocyclohexane 0.0064656823897307905 4 +Fenpropathrin delta-Hexachlorocyclohexane 0.042072976375979655 17 +cis-Phenothrin delta-Hexachlorocyclohexane 7.013210321436818e-05 1 +cis-Cyphenothrin delta-Hexachlorocyclohexane 0.027160646316792363 12 +Flucythrinate_isomer2 delta-Hexachlorocyclohexane 0.0014648130505463923 3 +cis-Fenvalerate delta-Hexachlorocyclohexane 0.028123076223524942 4 +trans-Fenvalerate delta-Hexachlorocyclohexane 0.026871810857826157 8 +Deltamethrin delta-Hexachlorocyclohexane 0.005265663111740636 5 +Chlorpyrifos oxon delta-Hexachlorocyclohexane 0.005602693478239058 5 +lambda-Cyhalothrin delta-Hexachlorocyclohexane 0.0010786528627195564 1 +Tefluthrin delta-Hexachlorocyclohexane 0.03949130187180253 4 +Transfluthrin delta-Hexachlorocyclohexane 0.00289795113645829 7 +cis-Permethrin delta-Hexachlorocyclohexane 0.01689428588670604 8 +trans-Permethrin delta-Hexachlorocyclohexane 0.017297312039581698 6 +cis-Allethrin delta-Hexachlorocyclohexane 0.04583431932707315 10 +trans-Allethrin delta-Hexachlorocyclohexane 0.021437034100228073 9 +cis-Cypermethrin_isomer1 delta-Hexachlorocyclohexane 0.010511332503620676 8 +trans-Cypermethrin_isomer1 delta-Hexachlorocyclohexane 0.005674932928447298 4 +cis-Cypermethrin_isomer2 delta-Hexachlorocyclohexane 0.01504241468703219 9 +trans-Cypermethrin_isomer2 delta-Hexachlorocyclohexane 0.01354231565841894 8 +cis-Cyfluthrin_isomer1 delta-Hexachlorocyclohexane 0.008010198275749631 4 +trans-Cyfluthrin_isomer1 delta-Hexachlorocyclohexane 0.00798166968350657 7 +cis-Cyfluthrin_isomer2 delta-Hexachlorocyclohexane 0.004373544502134925 7 +trans-Cyfluthrin_Isomer2 delta-Hexachlorocyclohexane 0.0033256398037457284 5 +Estragole delta-Hexachlorocyclohexane 0.0004496677134430681 1 +Benzyl benzoate delta-Hexachlorocyclohexane 0.0338116792934244 6 +Benzyl cinnamate delta-Hexachlorocyclohexane 0.04509397502635373 11 +Benzyl salicylate delta-Hexachlorocyclohexane 0.0002718787910471686 1 +Camphor delta-Hexachlorocyclohexane 0.005518790058459809 4 +Eucalyptol delta-Hexachlorocyclohexane 0.03365130208426294 5 +Limonene delta-Hexachlorocyclohexane 0.0028867440185146205 2 +Isomethyl-alpha-ionone delta-Hexachlorocyclohexane 0.06056681360967292 7 +delta-Iraldeine delta-Hexachlorocyclohexane 0.06878690741332821 4 +Cashmeran delta-Hexachlorocyclohexane 0.04452492376017398 14 +Celestolide delta-Hexachlorocyclohexane 0.004092658381560529 6 +Phantolide delta-Hexachlorocyclohexane 0.014232952376927972 6 +Propham delta-Hexachlorocyclohexane 0.0033786426194745613 1 +Thiobencarb delta-Hexachlorocyclohexane 0.03876063615095414 9 +Linuron delta-Hexachlorocyclohexane 0.02015581955149134 17 +Metobromuron delta-Hexachlorocyclohexane 0.018953564227267378 8 +Monolinuron delta-Hexachlorocyclohexane 0.0184746461219171 8 +Pirimicarb delta-Hexachlorocyclohexane 0.0302782984374705 4 +Benalaxyl delta-Hexachlorocyclohexane 0.006018216655174427 8 +Benzoximate delta-Hexachlorocyclohexane 0.0059650474902470775 6 +Boscalid delta-Hexachlorocyclohexane 0.0005790789108366001 3 +Butafenacil delta-Hexachlorocyclohexane 0.0031259640778275276 2 +Myclobutanil delta-Hexachlorocyclohexane 0.04995275427513287 23 +Oxadixyl delta-Hexachlorocyclohexane 0.05632093059761968 16 +Picoxystrobin delta-Hexachlorocyclohexane 0.07163638359673621 5 +Piperonyl butoxide delta-Hexachlorocyclohexane 0.0023963246817632323 2 +Terbumeton delta-Hexachlorocyclohexane 0.024726786572897473 11 +Rotenone delta-Hexachlorocyclohexane 0.0007225387129842059 2 +Enilconazole delta-Hexachlorocyclohexane 0.03808400418712284 15 +Acibenzolar-S-methyl delta-Hexachlorocyclohexane 0.007996645046101985 3 +Bupirimate delta-Hexachlorocyclohexane 0.05057107452676657 15 +Buprofezin delta-Hexachlorocyclohexane 0.03787430822224006 13 +Carboxin delta-Hexachlorocyclohexane 0.005895091833996928 4 +Ethofumesate delta-Hexachlorocyclohexane 0.033012143587009386 18 +Fenamidone delta-Hexachlorocyclohexane 0.005641055153174164 7 +Perylene epsilon-Hexachlorocyclohexane 0.0006026403861762904 1 +Phenanthrene epsilon-Hexachlorocyclohexane 0.00020276587932742637 1 +Anthracene epsilon-Hexachlorocyclohexane 0.00023843826663261583 1 +Fluoranthene epsilon-Hexachlorocyclohexane 0.0016823921490138401 1 +Pyrene epsilon-Hexachlorocyclohexane 0.001995153122797419 1 +para-Terphenyl epsilon-Hexachlorocyclohexane 0.0013656762406593977 1 +Benzo[b]naphtho[2,1-d]thiophene epsilon-Hexachlorocyclohexane 0.0009363608521291759 1 +2,3-Benzofluorene epsilon-Hexachlorocyclohexane 0.0022205673964917788 2 +Benzofluoranthene epsilon-Hexachlorocyclohexane 0.00160543150015323 1 +Benzo(k)fluoranthene epsilon-Hexachlorocyclohexane 0.0009142125494254015 1 +Indeno[1,2,3-cd]pyrene epsilon-Hexachlorocyclohexane 0.006860756171207791 3 +Dibenzanthracene epsilon-Hexachlorocyclohexane 0.007296158910894975 4 +Benzophenone epsilon-Hexachlorocyclohexane 0.0034189279584077264 3 +4-Methylbenzophenone epsilon-Hexachlorocyclohexane 0.013227342204109482 5 +1-Methylphenanthrene epsilon-Hexachlorocyclohexane 0.005478829742613136 2 +Triclosan epsilon-Hexachlorocyclohexane 0.014946281023738966 7 +Drometrizole epsilon-Hexachlorocyclohexane 0.03840233924294431 8 +Enzacamene epsilon-Hexachlorocyclohexane 0.15723815020604295 31 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol epsilon-Hexachlorocyclohexane 0.001610382046682829 2 +Octrizole epsilon-Hexachlorocyclohexane 0.0028334956869944337 1 +1,2,7,9-Tetrachlorodibenzofuran epsilon-Hexachlorocyclohexane 0.001132424573180634 1 +beta-Hexachlorocyclohexane epsilon-Hexachlorocyclohexane 0.08388843310036266 25 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane epsilon-Hexachlorocyclohexane 0.9961693107217389 60 +Lindane epsilon-Hexachlorocyclohexane 0.9951342521678775 62 +delta-Hexachlorocyclohexane epsilon-Hexachlorocyclohexane 0.9910499284084959 59 +epsilon-Hexachlorocyclohexane epsilon-Hexachlorocyclohexane 1.0 66 +2,4'-Dichlorodiphenyldichloroethylene epsilon-Hexachlorocyclohexane 0.0009591076845570946 2 +2,4'-Dichlorodiphenyldichloroethane epsilon-Hexachlorocyclohexane 0.1428399036638838 9 +2,4'-Dichlorodiphenyltrichloroethane epsilon-Hexachlorocyclohexane 0.00044989829071190334 2 +2,2',3,4,4',5'-Hexachlorobiphenyl epsilon-Hexachlorocyclohexane 0.0001839466159806071 1 +2,2',4,4',5,5'-Hexachlorobiphenyl epsilon-Hexachlorocyclohexane 0.00017714672209434532 2 +2,3,3',4',5',6-Hexachlorobiphenyl epsilon-Hexachlorocyclohexane 0.00021713666412808127 1 +cis-Prallethrin epsilon-Hexachlorocyclohexane 0.011246176970869824 6 +trans-Prallethrin epsilon-Hexachlorocyclohexane 0.04291197786423618 17 +cis-Resmethrin epsilon-Hexachlorocyclohexane 0.009849655538273909 11 +trans-Resmethrin epsilon-Hexachlorocyclohexane 0.0013806677295396437 3 +cis-Tetramethrin epsilon-Hexachlorocyclohexane 0.013578946980787886 4 +trans-Tetramethrin epsilon-Hexachlorocyclohexane 0.00754684892670206 4 +Bifenthrin epsilon-Hexachlorocyclohexane 0.005989764735861975 3 +Fenpropathrin epsilon-Hexachlorocyclohexane 0.03608836563790184 15 +cis-Phenothrin epsilon-Hexachlorocyclohexane 0.0009770064915531245 3 +trans-Phenothrin epsilon-Hexachlorocyclohexane 0.0009998702190284823 2 +cis-Cyphenothrin epsilon-Hexachlorocyclohexane 0.024419505231028482 11 +Flucythrinate_isomer2 epsilon-Hexachlorocyclohexane 0.0013465264138105293 3 +cis-Fenvalerate epsilon-Hexachlorocyclohexane 0.02505110663484201 4 +trans-Fenvalerate epsilon-Hexachlorocyclohexane 0.02407078290738126 8 +Deltamethrin epsilon-Hexachlorocyclohexane 0.005120517196930487 5 +Chlorpyrifos oxon epsilon-Hexachlorocyclohexane 0.007118425425344728 4 +lambda-Cyhalothrin epsilon-Hexachlorocyclohexane 0.0013710973922912981 1 +Tefluthrin epsilon-Hexachlorocyclohexane 0.04534968552365445 5 +Transfluthrin epsilon-Hexachlorocyclohexane 0.0019962854779939595 5 +cis-Permethrin epsilon-Hexachlorocyclohexane 0.015805886993887415 7 +trans-Permethrin epsilon-Hexachlorocyclohexane 0.016493292021678232 7 +cis-Allethrin epsilon-Hexachlorocyclohexane 0.04933389088210487 10 +trans-Allethrin epsilon-Hexachlorocyclohexane 0.02112440539362551 12 +cis-Cypermethrin_isomer1 epsilon-Hexachlorocyclohexane 0.011028402632533218 8 +trans-Cypermethrin_isomer1 epsilon-Hexachlorocyclohexane 0.00505926389224862 4 +cis-Cypermethrin_isomer2 epsilon-Hexachlorocyclohexane 0.015344902276630037 7 +trans-Cypermethrin_isomer2 epsilon-Hexachlorocyclohexane 0.01588612438345521 9 +cis-Cyfluthrin_isomer1 epsilon-Hexachlorocyclohexane 0.0072623710782211285 6 +trans-Cyfluthrin_isomer1 epsilon-Hexachlorocyclohexane 0.007749485783142571 10 +cis-Cyfluthrin_isomer2 epsilon-Hexachlorocyclohexane 0.004633806765960897 6 +trans-Cyfluthrin_Isomer2 epsilon-Hexachlorocyclohexane 0.003223025199908355 5 +Estragole epsilon-Hexachlorocyclohexane 0.0004045318020243896 1 +Benzyl benzoate epsilon-Hexachlorocyclohexane 0.04155705405200201 6 +Benzyl cinnamate epsilon-Hexachlorocyclohexane 0.0539905256376643 11 +Benzyl salicylate epsilon-Hexachlorocyclohexane 0.0009338660987187079 1 +Camphor epsilon-Hexachlorocyclohexane 0.004851950351130801 4 +Eucalyptol epsilon-Hexachlorocyclohexane 0.029944751617155718 5 +Limonene epsilon-Hexachlorocyclohexane 0.002296806505824019 2 +Isomethyl-alpha-ionone epsilon-Hexachlorocyclohexane 0.06372264784156287 7 +delta-Iraldeine epsilon-Hexachlorocyclohexane 0.07111635705814925 4 +Cashmeran epsilon-Hexachlorocyclohexane 0.04648766014935115 14 +Celestolide epsilon-Hexachlorocyclohexane 0.004268030760358243 6 +Phantolide epsilon-Hexachlorocyclohexane 0.014803849671912951 6 +Iprovalicarb isomer 2 epsilon-Hexachlorocyclohexane 0.0005612075461178024 2 +Propham epsilon-Hexachlorocyclohexane 0.0022870879504797064 1 +Thiobencarb epsilon-Hexachlorocyclohexane 0.03598940897091405 9 +Linuron epsilon-Hexachlorocyclohexane 0.014748543845768661 15 +Metobromuron epsilon-Hexachlorocyclohexane 0.015991659635976888 9 +Monolinuron epsilon-Hexachlorocyclohexane 0.014602093567624614 8 +Pirimicarb epsilon-Hexachlorocyclohexane 0.03202608005394522 4 +Benalaxyl epsilon-Hexachlorocyclohexane 0.008721344167854087 9 +Benzoximate epsilon-Hexachlorocyclohexane 0.006771664210380946 7 +Boscalid epsilon-Hexachlorocyclohexane 0.006185086567249116 7 +Butafenacil epsilon-Hexachlorocyclohexane 0.0036277227678194065 2 +Myclobutanil epsilon-Hexachlorocyclohexane 0.0543201889492157 23 +Oxadixyl epsilon-Hexachlorocyclohexane 0.055543657890425334 17 +Picoxystrobin epsilon-Hexachlorocyclohexane 0.05190360574749115 6 +Piperonyl butoxide epsilon-Hexachlorocyclohexane 0.0022880899452876347 2 +Terbumeton epsilon-Hexachlorocyclohexane 0.025864679515413186 11 +Rotenone epsilon-Hexachlorocyclohexane 0.0006212593913236758 2 +Enilconazole epsilon-Hexachlorocyclohexane 0.043466552620225786 13 +Acibenzolar-S-methyl epsilon-Hexachlorocyclohexane 0.009593287369012753 3 +Bupirimate epsilon-Hexachlorocyclohexane 0.06250999344549128 14 +Buprofezin epsilon-Hexachlorocyclohexane 0.0384063377464426 13 +Carboxin epsilon-Hexachlorocyclohexane 0.005468895487496987 4 +Ethofumesate epsilon-Hexachlorocyclohexane 0.02779875521831152 15 +Fenamidone epsilon-Hexachlorocyclohexane 0.0059533976604853696 8 +Perylene Pentachlorobenzene 0.019757127107049986 2 +Phenanthrene Pentachlorobenzene 0.02157551324501777 2 +Anthracene Pentachlorobenzene 0.022284451410117118 3 +Acenaphthene Pentachlorobenzene 0.04403807117690641 2 +Fluoranthene Pentachlorobenzene 0.03412494264501908 2 +Pyrene Pentachlorobenzene 0.03548490028419529 2 +para-Terphenyl Pentachlorobenzene 0.056297047061147326 3 +Benzo[b]naphtho[2,1-d]thiophene Pentachlorobenzene 0.10056659862604163 7 +2,3-Benzofluorene Pentachlorobenzene 0.07780306541284752 4 +Benzofluoranthene Pentachlorobenzene 0.01686419330641668 2 +Benzo(k)fluoranthene Pentachlorobenzene 0.01943588425154578 2 +Indeno[1,2,3-cd]pyrene Pentachlorobenzene 0.020326556702641753 2 +Dibenzanthracene Pentachlorobenzene 0.020097420484594546 2 +Benzophenone Pentachlorobenzene 0.018780430867357808 3 +4-Methylbenzophenone Pentachlorobenzene 0.010904134015798189 4 +2,4,6-Tribromophenol Pentachlorobenzene 0.11313608767565092 6 +2,6-Dichloro-4-nitroaniline Pentachlorobenzene 0.022020249702455436 10 +1-Methylphenanthrene Pentachlorobenzene 0.1153605290875779 4 +Triclosan Pentachlorobenzene 0.38170638756638264 18 +Drometrizole Pentachlorobenzene 0.09942697260104597 4 +Enzacamene Pentachlorobenzene 0.025183608577693896 6 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Pentachlorobenzene 0.0002981108778163548 1 +1,2,7,9-Tetrachlorodibenzofuran Pentachlorobenzene 0.0392397098161905 8 +2,2',3,4,5,5',6-Heptachlorobiphenyl Pentachlorobenzene 0.5800477218335152 19 +2,4,6-Trichlorobiphenyl Pentachlorobenzene 0.4485238889739999 16 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Pentachlorobenzene 0.3173068428752222 20 +Mirex Pentachlorobenzene 0.0011761564020718648 2 +Pentachlorobenzene Pentachlorobenzene 1.0 43 +Hexachlorobenzene Pentachlorobenzene 0.7746979294081927 22 +2,4'-Dichlorodiphenyldichloroethylene Pentachlorobenzene 0.4808106374197776 21 +2,4'-Dichlorodiphenyldichloroethane Pentachlorobenzene 0.005513950134198274 3 +2,4'-Dichlorodiphenyltrichloroethane Pentachlorobenzene 0.018149297525326114 6 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Pentachlorobenzene 0.1573248903130227 8 +2,4,4'-Trichlorobiphenyl Pentachlorobenzene 0.4135557659104127 13 +2,2',4,5,5'-Pentachlorobiphenyl Pentachlorobenzene 0.6045297286136223 22 +2,3',4,4',5-Pentachlorobiphenyl Pentachlorobenzene 0.49731319857259565 18 +2,2',3,4,4',5'-Hexachlorobiphenyl Pentachlorobenzene 0.5767348799698256 24 +2,2',4,4',5,5'-Hexachlorobiphenyl Pentachlorobenzene 0.040558226875602135 10 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Pentachlorobenzene 0.5608913901302097 21 +2,2',5,5'-Tetrachlorobiphenyl Pentachlorobenzene 0.6146755333423075 20 +2,3',4,6-Tetrachlorobiphenyl Pentachlorobenzene 0.51426599849222 20 +2,3',5',6-Tetrachlorobiphenyl Pentachlorobenzene 0.5376356579035267 18 +2,2',3,4',5-Pentachlorobiphenyl Pentachlorobenzene 0.6384950651753929 22 +2,3,3',4,5-Pentachlorobiphenyl Pentachlorobenzene 0.5084159444985893 18 +3,3',4,5,5'-Pentachlorobiphenyl Pentachlorobenzene 0.4953621970562452 17 +2,3',4,4',5',6-Hexachlorobiphenyl Pentachlorobenzene 0.5263945292137611 24 +2,3,3',4,5,6-Hexachlorobiphenyl Pentachlorobenzene 0.524466648524202 23 +2,3,3',4',5',6-Hexachlorobiphenyl Pentachlorobenzene 0.5184362655469649 25 +2,3,3',4',5,6-Hexachlorobiphenyl Pentachlorobenzene 0.4626492585964486 15 +2,3,3',4',5,5',6-Heptachlorobiphenyl Pentachlorobenzene 0.483199417089809 21 +cis-Prallethrin Pentachlorobenzene 0.00780077704428849 6 +trans-Prallethrin Pentachlorobenzene 0.003669133510119026 2 +trans-Resmethrin Pentachlorobenzene 0.0007251568919160561 1 +cis-Phenothrin Pentachlorobenzene 0.006907170340873178 3 +trans-Phenothrin Pentachlorobenzene 0.005835403842856946 2 +Chlorpyrifos oxon Pentachlorobenzene 0.05604732320175966 9 +Transfluthrin Pentachlorobenzene 0.012769330657808985 3 +cis-Allethrin Pentachlorobenzene 0.00601974575241569 4 +trans-Allethrin Pentachlorobenzene 0.0011193064023982656 1 +trans-Cypermethrin_isomer1 Pentachlorobenzene 0.002527554069235028 1 +trans-Cypermethrin_isomer2 Pentachlorobenzene 0.0016511464096730436 1 +trans-Cyfluthrin_Isomer2 Pentachlorobenzene 0.002404315502196167 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Pentachlorobenzene 0.08041278670337282 13 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Pentachlorobenzene 0.07110336505491692 14 +Estragole Pentachlorobenzene 0.22492191585198343 6 +Benzyl cinnamate Pentachlorobenzene 0.0017896406744342629 1 +Camphor Pentachlorobenzene 0.005570245395978594 1 +Eucalyptol Pentachlorobenzene 0.030788053316574332 2 +Limonene Pentachlorobenzene 0.024295477027958496 3 +delta-Iraldeine Pentachlorobenzene 0.005114756248684424 2 +Safrole Pentachlorobenzene 0.1275818122909468 6 +Cashmeran Pentachlorobenzene 0.05419275341235388 4 +Phantolide Pentachlorobenzene 0.002365468119727195 1 +Iprovalicarb isomer 2 Pentachlorobenzene 0.0020982126515290255 2 +Propoxur Pentachlorobenzene 0.0005085189687026225 1 +Thiobencarb Pentachlorobenzene 0.02754939735832128 3 +Isoprocarb Pentachlorobenzene 0.053403545846292914 4 +Linuron Pentachlorobenzene 0.06398630297857756 12 +Metobromuron Pentachlorobenzene 0.004663929852637134 5 +Monolinuron Pentachlorobenzene 0.02707131584421272 7 +Pirimicarb Pentachlorobenzene 0.016149668647465084 1 +Benalaxyl Pentachlorobenzene 0.0014501108432495634 1 +Boscalid Pentachlorobenzene 0.052069171538724396 5 +Myclobutanil Pentachlorobenzene 0.009825012524736167 3 +Oxadixyl Pentachlorobenzene 0.0005653669280898165 1 +Picoxystrobin Pentachlorobenzene 0.028287226677084252 2 +Terbumeton Pentachlorobenzene 0.0025235419766635706 2 +Rotenone Pentachlorobenzene 0.0007256544478019893 1 +Enilconazole Pentachlorobenzene 0.009586728923266185 4 +Bupirimate Pentachlorobenzene 0.03725963560659005 4 +Carboxin Pentachlorobenzene 0.0011964134521663269 1 +Ethofumesate Pentachlorobenzene 0.043250559493766515 5 +Fenamidone Pentachlorobenzene 0.0012026254671697182 1 +Perylene Hexachlorobenzene 0.0022473490727107207 1 +Phenanthrene Hexachlorobenzene 0.0015291935133674253 1 +Anthracene Hexachlorobenzene 0.0052347864331388945 2 +Acenaphthene Hexachlorobenzene 0.0024073098923437994 1 +Fluoranthene Hexachlorobenzene 0.0031399745638010556 1 +Pyrene Hexachlorobenzene 0.0031061445952257024 1 +para-Terphenyl Hexachlorobenzene 0.012034734725633477 2 +Benzo[b]naphtho[2,1-d]thiophene Hexachlorobenzene 0.07431296444338843 4 +2,3-Benzofluorene Hexachlorobenzene 0.01126907594068732 3 +Benzofluoranthene Hexachlorobenzene 0.008149300315682029 2 +Benzo(k)fluoranthene Hexachlorobenzene 0.002288468727529997 1 +Indeno[1,2,3-cd]pyrene Hexachlorobenzene 0.0019980137938721706 1 +Dibenzanthracene Hexachlorobenzene 0.002619660038754836 1 +Benzophenone Hexachlorobenzene 0.008250955576025827 2 +4-Methylbenzophenone Hexachlorobenzene 0.018020755655145146 3 +2,4,6-Tribromophenol Hexachlorobenzene 0.09917137953174263 6 +2,6-Dichloro-4-nitroaniline Hexachlorobenzene 0.006174753827283636 6 +1-Methylphenanthrene Hexachlorobenzene 0.018908393296703227 3 +Triclosan Hexachlorobenzene 0.4059406377086149 16 +Drometrizole Hexachlorobenzene 0.057369479266195234 2 +Enzacamene Hexachlorobenzene 0.029089269741988853 4 +1,2,7,9-Tetrachlorodibenzofuran Hexachlorobenzene 0.03913678669493343 6 +2,2',3,4,5,5',6-Heptachlorobiphenyl Hexachlorobenzene 0.8043472277204046 24 +2,4,6-Trichlorobiphenyl Hexachlorobenzene 0.4333120958717188 10 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Hexachlorobenzene 0.43500074349288875 25 +Mirex Hexachlorobenzene 0.001475686067348386 2 +delta-Hexachlorocyclohexane Hexachlorobenzene 0.00014409398652398878 1 +Pentachlorobenzene Hexachlorobenzene 0.7746979294081927 22 +Hexachlorobenzene Hexachlorobenzene 1.0 40 +2,4'-Dichlorodiphenyldichloroethylene Hexachlorobenzene 0.5359050215970828 16 +2,4'-Dichlorodiphenyltrichloroethane Hexachlorobenzene 0.0008786425847990447 3 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Hexachlorobenzene 0.1717588832937719 7 +2,4,4'-Trichlorobiphenyl Hexachlorobenzene 0.38854544818866094 8 +2,2',4,5,5'-Pentachlorobiphenyl Hexachlorobenzene 0.7405650443491631 21 +2,3',4,4',5-Pentachlorobiphenyl Hexachlorobenzene 0.5719763107844674 15 +2,2',3,4,4',5'-Hexachlorobiphenyl Hexachlorobenzene 0.7327263271794349 25 +2,2',4,4',5,5'-Hexachlorobiphenyl Hexachlorobenzene 0.01661349773248836 15 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Hexachlorobenzene 0.7467419102049166 24 +2,2',5,5'-Tetrachlorobiphenyl Hexachlorobenzene 0.7123672325231798 15 +2,3',4,6-Tetrachlorobiphenyl Hexachlorobenzene 0.5584717533887184 14 +2,3',5',6-Tetrachlorobiphenyl Hexachlorobenzene 0.6022556710271049 14 +2,2',3,4',5-Pentachlorobiphenyl Hexachlorobenzene 0.7794429463442949 21 +2,3,3',4,5-Pentachlorobiphenyl Hexachlorobenzene 0.5915627935556569 15 +3,3',4,5,5'-Pentachlorobiphenyl Hexachlorobenzene 0.5674390267810794 14 +2,3',4,4',5',6-Hexachlorobiphenyl Hexachlorobenzene 0.6591272535439028 25 +2,3,3',4,5,6-Hexachlorobiphenyl Hexachlorobenzene 0.6489210525763874 25 +2,3,3',4',5',6-Hexachlorobiphenyl Hexachlorobenzene 0.6500600972789998 25 +2,3,3',4',5,6-Hexachlorobiphenyl Hexachlorobenzene 0.6053155144479013 17 +2,3,3',4',5,5',6-Heptachlorobiphenyl Hexachlorobenzene 0.6519228124591175 24 +cis-Prallethrin Hexachlorobenzene 0.007220839546199984 5 +trans-Prallethrin Hexachlorobenzene 0.05627206815291577 4 +trans-Resmethrin Hexachlorobenzene 0.0047168027292639235 5 +cis-Tetramethrin Hexachlorobenzene 0.006584794788076274 3 +trans-Tetramethrin Hexachlorobenzene 0.006424350085433042 1 +Bifenthrin Hexachlorobenzene 0.03831010946619976 2 +cis-Phenothrin Hexachlorobenzene 0.04401738505425326 6 +trans-Phenothrin Hexachlorobenzene 0.03858275610941801 5 +Chlorpyrifos oxon Hexachlorobenzene 0.12830417634702623 11 +Transfluthrin Hexachlorobenzene 0.0048509542848665065 2 +cis-Allethrin Hexachlorobenzene 0.04072531757872615 10 +trans-Allethrin Hexachlorobenzene 0.002135771711138655 3 +trans-Cypermethrin_isomer1 Hexachlorobenzene 0.002549745378345973 1 +trans-Cypermethrin_isomer2 Hexachlorobenzene 0.00020052478888964197 1 +cis-Cyfluthrin_isomer1 Hexachlorobenzene 0.0004709107475091876 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Hexachlorobenzene 0.07609619232569965 9 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Hexachlorobenzene 0.03767910784656636 11 +Estragole Hexachlorobenzene 0.2816264496832031 4 +Benzyl cinnamate Hexachlorobenzene 0.0019381248885214453 1 +Eucalyptol Hexachlorobenzene 0.050171902804727914 2 +Limonene Hexachlorobenzene 0.04408374865328258 3 +delta-Iraldeine Hexachlorobenzene 0.011414889562135318 2 +Safrole Hexachlorobenzene 0.1831302267668988 4 +Cashmeran Hexachlorobenzene 0.075057297331641 4 +Phantolide Hexachlorobenzene 0.004131401501585832 1 +Iprovalicarb isomer 2 Hexachlorobenzene 0.036643728075818886 4 +Propoxur Hexachlorobenzene 0.0012735178566126947 1 +Pyraclostrobin Hexachlorobenzene 0.0003225690976420435 1 +Thiobencarb Hexachlorobenzene 0.03781781576863265 3 +Isoprocarb Hexachlorobenzene 0.011001037474665212 2 +Linuron Hexachlorobenzene 0.034811348479296685 12 +Metobromuron Hexachlorobenzene 0.007090789483853524 6 +Monolinuron Hexachlorobenzene 0.014051083593867732 3 +Benalaxyl Hexachlorobenzene 0.0009105051601250171 1 +Boscalid Hexachlorobenzene 0.07558367956100656 7 +Myclobutanil Hexachlorobenzene 0.0024229756631842427 1 +Picoxystrobin Hexachlorobenzene 0.030102898925255923 2 +Terbumeton Hexachlorobenzene 0.0035599437730328264 2 +Rotenone Hexachlorobenzene 0.0009683018366295808 2 +Enilconazole Hexachlorobenzene 0.005784936034075776 1 +Fenamidone Hexachlorobenzene 0.00481561807356803 1 +Benzo[b]naphtho[2,1-d]thiophene 2,4'-Dichlorodiphenyldichloroethylene 0.04544282890755263 5 +Benzophenone 2,4'-Dichlorodiphenyldichloroethylene 0.00014746487459311007 1 +4-Methylbenzophenone 2,4'-Dichlorodiphenyldichloroethylene 0.0005913200955358729 1 +2,4,6-Tribromophenol 2,4'-Dichlorodiphenyldichloroethylene 0.02104454279757568 7 +2,6-Dichloro-4-nitroaniline 2,4'-Dichlorodiphenyldichloroethylene 0.003990511136093737 5 +Triclosan 2,4'-Dichlorodiphenyldichloroethylene 0.66509105228917 20 +Drometrizole 2,4'-Dichlorodiphenyldichloroethylene 0.07084936314917084 2 +Enzacamene 2,4'-Dichlorodiphenyldichloroethylene 0.005466879411748298 3 +1,2,7,9-Tetrachlorodibenzofuran 2,4'-Dichlorodiphenyldichloroethylene 0.043364627935044205 10 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethylene 0.6760069588425375 21 +2,4,6-Trichlorobiphenyl 2,4'-Dichlorodiphenyldichloroethylene 0.896975605424052 14 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethylene 0.4458732434665633 17 +Mirex 2,4'-Dichlorodiphenyldichloroethylene 0.01329918467947194 3 +beta-Hexachlorocyclohexane 2,4'-Dichlorodiphenyldichloroethylene 0.0010098228177170816 3 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane 2,4'-Dichlorodiphenyldichloroethylene 0.0006601225077538208 1 +Lindane 2,4'-Dichlorodiphenyldichloroethylene 0.0008089673399791542 1 +delta-Hexachlorocyclohexane 2,4'-Dichlorodiphenyldichloroethylene 0.0006502385752357062 1 +epsilon-Hexachlorocyclohexane 2,4'-Dichlorodiphenyldichloroethylene 0.0009591076845570946 2 +Pentachlorobenzene 2,4'-Dichlorodiphenyldichloroethylene 0.4808106374197776 21 +Hexachlorobenzene 2,4'-Dichlorodiphenyldichloroethylene 0.5359050215970828 16 +2,4'-Dichlorodiphenyldichloroethylene 2,4'-Dichlorodiphenyldichloroethylene 1.0 46 +2,4'-Dichlorodiphenyldichloroethane 2,4'-Dichlorodiphenyldichloroethylene 0.00013860794913674016 1 +2,4'-Dichlorodiphenyltrichloroethane 2,4'-Dichlorodiphenyldichloroethylene 0.0023503611242680317 3 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,4'-Dichlorodiphenyldichloroethylene 0.017351070241431784 7 +2,4,4'-Trichlorobiphenyl 2,4'-Dichlorodiphenyldichloroethylene 0.8963096270912201 13 +2,2',4,5,5'-Pentachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethylene 0.9070883207606866 22 +2,3',4,4',5-Pentachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethylene 0.9414108399469251 19 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethylene 0.8601258735913946 22 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethylene 0.003293607520865014 9 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethylene 0.7641798373838772 21 +2,2',5,5'-Tetrachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethylene 0.9037640688926135 28 +2,3',4,6-Tetrachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethylene 0.9623411842033343 27 +2,3',5',6-Tetrachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethylene 0.974893212632008 25 +2,2',3,4',5-Pentachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethylene 0.8774108036446048 23 +2,3,3',4,5-Pentachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethylene 0.9403129523510086 20 +3,3',4,5,5'-Pentachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethylene 0.9324540882831643 18 +2,3',4,4',5',6-Hexachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethylene 0.8563910827059005 20 +2,3,3',4,5,6-Hexachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethylene 0.8654978713556449 25 +2,3,3',4',5',6-Hexachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethylene 0.8526725422594769 23 +2,3,3',4',5,6-Hexachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethylene 0.8672970362375451 15 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethylene 0.7534967783900383 23 +cis-Prallethrin 2,4'-Dichlorodiphenyldichloroethylene 0.012916642339510748 13 +trans-Prallethrin 2,4'-Dichlorodiphenyldichloroethylene 0.024999412115518895 12 +trans-Resmethrin 2,4'-Dichlorodiphenyldichloroethylene 0.0033197873370314646 7 +cis-Tetramethrin 2,4'-Dichlorodiphenyldichloroethylene 0.0023598381607388245 4 +trans-Tetramethrin 2,4'-Dichlorodiphenyldichloroethylene 0.0018110715447547208 3 +Bifenthrin 2,4'-Dichlorodiphenyldichloroethylene 0.0013700479642903397 2 +cis-Phenothrin 2,4'-Dichlorodiphenyldichloroethylene 0.006948026595124666 11 +trans-Phenothrin 2,4'-Dichlorodiphenyldichloroethylene 0.006627754459994052 11 +Deltamethrin 2,4'-Dichlorodiphenyldichloroethylene 0.00034112016503242727 1 +Chlorpyrifos oxon 2,4'-Dichlorodiphenyldichloroethylene 0.05808919510694962 14 +Transfluthrin 2,4'-Dichlorodiphenyldichloroethylene 0.030450027928873028 6 +cis-Permethrin 2,4'-Dichlorodiphenyldichloroethylene 0.01610112605493746 6 +trans-Permethrin 2,4'-Dichlorodiphenyldichloroethylene 0.016245052299085662 6 +cis-Allethrin 2,4'-Dichlorodiphenyldichloroethylene 0.014318785831794864 10 +trans-Allethrin 2,4'-Dichlorodiphenyldichloroethylene 0.011444069620016692 10 +cis-Cypermethrin_isomer1 2,4'-Dichlorodiphenyldichloroethylene 0.003653886279145451 5 +trans-Cypermethrin_isomer1 2,4'-Dichlorodiphenyldichloroethylene 0.0056932471577688035 7 +cis-Cypermethrin_isomer2 2,4'-Dichlorodiphenyldichloroethylene 0.0037187709336517698 6 +trans-Cypermethrin_isomer2 2,4'-Dichlorodiphenyldichloroethylene 0.005969850919031922 6 +cis-Cyfluthrin_isomer1 2,4'-Dichlorodiphenyldichloroethylene 0.004240278316967024 6 +trans-Cyfluthrin_isomer1 2,4'-Dichlorodiphenyldichloroethylene 0.0043982006299785655 6 +cis-Cyfluthrin_isomer2 2,4'-Dichlorodiphenyldichloroethylene 0.0016712480763170464 2 +trans-Cyfluthrin_Isomer2 2,4'-Dichlorodiphenyldichloroethylene 0.0011562642251994628 4 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,4'-Dichlorodiphenyldichloroethylene 0.03339073064906708 13 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,4'-Dichlorodiphenyldichloroethylene 0.030245184309627166 9 +Estragole 2,4'-Dichlorodiphenyldichloroethylene 0.016550847055602343 2 +Benzyl cinnamate 2,4'-Dichlorodiphenyldichloroethylene 0.0007410506314901752 2 +Camphor 2,4'-Dichlorodiphenyldichloroethylene 0.004079468825978652 1 +Eucalyptol 2,4'-Dichlorodiphenyldichloroethylene 0.002372155333658704 1 +Limonene 2,4'-Dichlorodiphenyldichloroethylene 0.0014495683401846615 2 +Safrole 2,4'-Dichlorodiphenyldichloroethylene 0.0183309625495068 4 +Cashmeran 2,4'-Dichlorodiphenyldichloroethylene 0.005188309243823991 2 +Phantolide 2,4'-Dichlorodiphenyldichloroethylene 0.00015289715681271175 1 +Iprovalicarb isomer 2 2,4'-Dichlorodiphenyldichloroethylene 0.01107163288836354 9 +Thiobencarb 2,4'-Dichlorodiphenyldichloroethylene 0.002662543027776359 2 +Isoprocarb 2,4'-Dichlorodiphenyldichloroethylene 0.04371569947390398 4 +Linuron 2,4'-Dichlorodiphenyldichloroethylene 0.011511876548123483 13 +Metobromuron 2,4'-Dichlorodiphenyldichloroethylene 0.010140520675356382 5 +Monolinuron 2,4'-Dichlorodiphenyldichloroethylene 0.014820274764330567 2 +Pirimicarb 2,4'-Dichlorodiphenyldichloroethylene 0.0013548840078011967 1 +Benalaxyl 2,4'-Dichlorodiphenyldichloroethylene 0.0010467369179248426 1 +Benzoximate 2,4'-Dichlorodiphenyldichloroethylene 0.0160368083876215 9 +Boscalid 2,4'-Dichlorodiphenyldichloroethylene 0.009529471522585408 8 +Myclobutanil 2,4'-Dichlorodiphenyldichloroethylene 0.008014205537949615 5 +Oxadixyl 2,4'-Dichlorodiphenyldichloroethylene 0.009846232885556087 2 +Picoxystrobin 2,4'-Dichlorodiphenyldichloroethylene 0.005573521868421809 3 +Terbumeton 2,4'-Dichlorodiphenyldichloroethylene 0.00011414294547612265 1 +Enilconazole 2,4'-Dichlorodiphenyldichloroethylene 0.002401667914862534 6 +Bupirimate 2,4'-Dichlorodiphenyldichloroethylene 0.0008406629501247175 2 +Buprofezin 2,4'-Dichlorodiphenyldichloroethylene 5.08439531198571e-05 1 +Carboxin 2,4'-Dichlorodiphenyldichloroethylene 9.72027230594894e-05 1 +Ethofumesate 2,4'-Dichlorodiphenyldichloroethylene 0.003095616709458623 5 +Fenamidone 2,4'-Dichlorodiphenyldichloroethylene 0.0008733064074341988 3 +Perylene 2,4'-Dichlorodiphenyldichloroethane 0.013157945063149563 2 +Phenanthrene 2,4'-Dichlorodiphenyldichloroethane 0.042599118853282325 3 +Anthracene 2,4'-Dichlorodiphenyldichloroethane 0.06033636526714329 4 +Acenaphthene 2,4'-Dichlorodiphenyldichloroethane 0.0048968846247332215 1 +Fluoranthene 2,4'-Dichlorodiphenyldichloroethane 0.06405821191514825 4 +Pyrene 2,4'-Dichlorodiphenyldichloroethane 0.07662634472754237 3 +para-Terphenyl 2,4'-Dichlorodiphenyldichloroethane 0.020016475451650268 2 +Benzo[b]naphtho[2,1-d]thiophene 2,4'-Dichlorodiphenyldichloroethane 0.007544930216943077 1 +2,3-Benzofluorene 2,4'-Dichlorodiphenyldichloroethane 0.0007845925912899859 2 +Benzofluoranthene 2,4'-Dichlorodiphenyldichloroethane 0.0097269646850359 1 +Benzo(k)fluoranthene 2,4'-Dichlorodiphenyldichloroethane 0.012237653216959892 2 +Indeno[1,2,3-cd]pyrene 2,4'-Dichlorodiphenyldichloroethane 0.01893436400084559 3 +Dibenzanthracene 2,4'-Dichlorodiphenyldichloroethane 0.0115434732502578 3 +Dicofol 2,4'-Dichlorodiphenyldichloroethane 0.002012737429080792 1 +Benzophenone 2,4'-Dichlorodiphenyldichloroethane 0.004103717379576695 2 +4-Methylbenzophenone 2,4'-Dichlorodiphenyldichloroethane 0.00986772390505048 4 +2,4,6-Tribromophenol 2,4'-Dichlorodiphenyldichloroethane 0.0020568688649621625 1 +2,6-Dichloro-4-nitroaniline 2,4'-Dichlorodiphenyldichloroethane 0.019152869609908835 3 +1-Methylphenanthrene 2,4'-Dichlorodiphenyldichloroethane 0.0029878989261543937 2 +Triclosan 2,4'-Dichlorodiphenyldichloroethane 0.02296479361400601 9 +Drometrizole 2,4'-Dichlorodiphenyldichloroethane 0.00039364465444558487 1 +Enzacamene 2,4'-Dichlorodiphenyldichloroethane 0.06986983777559728 18 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 2,4'-Dichlorodiphenyldichloroethane 0.002232695944708923 4 +Octrizole 2,4'-Dichlorodiphenyldichloroethane 0.002791860327135625 1 +1,2,7,9-Tetrachlorodibenzofuran 2,4'-Dichlorodiphenyldichloroethane 0.042969916213793716 7 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethane 0.00014459470330678673 1 +2,4,6-Trichlorobiphenyl 2,4'-Dichlorodiphenyldichloroethane 0.0005088158165598561 2 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethane 0.000687481016999059 2 +beta-Hexachlorocyclohexane 2,4'-Dichlorodiphenyldichloroethane 0.04713817328898086 17 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane 2,4'-Dichlorodiphenyldichloroethane 0.15875228343558762 10 +Lindane 2,4'-Dichlorodiphenyldichloroethane 0.16057218817880758 10 +delta-Hexachlorocyclohexane 2,4'-Dichlorodiphenyldichloroethane 0.17265541573902127 11 +epsilon-Hexachlorocyclohexane 2,4'-Dichlorodiphenyldichloroethane 0.1428399036638838 9 +Pentachlorobenzene 2,4'-Dichlorodiphenyldichloroethane 0.005513950134198274 3 +2,4'-Dichlorodiphenyldichloroethylene 2,4'-Dichlorodiphenyldichloroethane 0.00013860794913674016 1 +2,4'-Dichlorodiphenyldichloroethane 2,4'-Dichlorodiphenyldichloroethane 1.0 45 +2,4'-Dichlorodiphenyltrichloroethane 2,4'-Dichlorodiphenyldichloroethane 0.011950101598140066 10 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,4'-Dichlorodiphenyldichloroethane 0.05477313463798118 8 +2,4,4'-Trichlorobiphenyl 2,4'-Dichlorodiphenyldichloroethane 0.0005341774291297368 2 +2,2',4,5,5'-Pentachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethane 0.00014744536142268188 1 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethane 0.004503355103238155 3 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethane 9.151970464457896e-05 1 +2,2',5,5'-Tetrachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethane 0.00034216183961345364 1 +2,3',4,6-Tetrachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethane 0.00046124924010044755 1 +2,3',5',6-Tetrachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethane 0.00044951070983905345 1 +2,3',4,4',5',6-Hexachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethane 0.00020257715140107105 1 +2,3,3',4',5',6-Hexachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethane 0.00013952962688051348 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,4'-Dichlorodiphenyldichloroethane 0.00024113764043739161 1 +cis-Prallethrin 2,4'-Dichlorodiphenyldichloroethane 0.009228354411234983 4 +trans-Prallethrin 2,4'-Dichlorodiphenyldichloroethane 0.0016401615574403532 7 +cis-Resmethrin 2,4'-Dichlorodiphenyldichloroethane 0.002333408360637325 6 +cis-Tetramethrin 2,4'-Dichlorodiphenyldichloroethane 0.026743149775712866 9 +trans-Tetramethrin 2,4'-Dichlorodiphenyldichloroethane 0.01164466627359746 2 +Bifenthrin 2,4'-Dichlorodiphenyldichloroethane 0.0015991594525753342 4 +Fenpropathrin 2,4'-Dichlorodiphenyldichloroethane 0.0037689456775603725 3 +cis-Phenothrin 2,4'-Dichlorodiphenyldichloroethane 0.0008069348627209169 2 +trans-Phenothrin 2,4'-Dichlorodiphenyldichloroethane 0.0026720063045255903 1 +cis-Cyphenothrin 2,4'-Dichlorodiphenyldichloroethane 0.0007310290017013161 4 +Flucythrinate_isomer1 2,4'-Dichlorodiphenyldichloroethane 0.009997100698453327 1 +Flucythrinate_isomer2 2,4'-Dichlorodiphenyldichloroethane 0.00872479484863174 2 +cis-Fenvalerate 2,4'-Dichlorodiphenyldichloroethane 0.0008746426117113223 1 +trans-Fenvalerate 2,4'-Dichlorodiphenyldichloroethane 0.000511003204785571 1 +Deltamethrin 2,4'-Dichlorodiphenyldichloroethane 0.005674644393234361 7 +Chlorpyrifos oxon 2,4'-Dichlorodiphenyldichloroethane 0.5874175823262535 18 +lambda-Cyhalothrin 2,4'-Dichlorodiphenyldichloroethane 0.0006839664947076233 1 +Tefluthrin 2,4'-Dichlorodiphenyldichloroethane 0.0018819838549084514 2 +Transfluthrin 2,4'-Dichlorodiphenyldichloroethane 0.0024086499995219033 5 +cis-Permethrin 2,4'-Dichlorodiphenyldichloroethane 9.106590821866517e-05 1 +cis-Allethrin 2,4'-Dichlorodiphenyldichloroethane 0.004087926063099374 7 +trans-Allethrin 2,4'-Dichlorodiphenyldichloroethane 0.005691901032074944 6 +cis-Cypermethrin_isomer1 2,4'-Dichlorodiphenyldichloroethane 0.0005304221597924453 3 +trans-Cypermethrin_isomer1 2,4'-Dichlorodiphenyldichloroethane 0.004618193485620381 3 +cis-Cypermethrin_isomer2 2,4'-Dichlorodiphenyldichloroethane 0.0007250881128479458 5 +trans-Cypermethrin_isomer2 2,4'-Dichlorodiphenyldichloroethane 0.0038240362981561 8 +cis-Cyfluthrin_isomer1 2,4'-Dichlorodiphenyldichloroethane 0.004829769286043489 4 +trans-Cyfluthrin_isomer1 2,4'-Dichlorodiphenyldichloroethane 0.004499134692494162 3 +cis-Cyfluthrin_isomer2 2,4'-Dichlorodiphenyldichloroethane 0.002759543039115335 7 +trans-Cyfluthrin_Isomer2 2,4'-Dichlorodiphenyldichloroethane 0.0036316998623170246 8 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,4'-Dichlorodiphenyldichloroethane 0.05633869987590883 13 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,4'-Dichlorodiphenyldichloroethane 0.06625563425324443 13 +Estragole 2,4'-Dichlorodiphenyldichloroethane 0.00010686292633445415 1 +Benzyl benzoate 2,4'-Dichlorodiphenyldichloroethane 0.017960900227330292 3 +Benzyl cinnamate 2,4'-Dichlorodiphenyldichloroethane 0.04939287877197562 8 +Benzyl salicylate 2,4'-Dichlorodiphenyldichloroethane 0.08352749959265457 3 +Camphor 2,4'-Dichlorodiphenyldichloroethane 0.00014742694535641715 1 +Eucalyptol 2,4'-Dichlorodiphenyldichloroethane 0.006788230404504523 3 +Coumarin 2,4'-Dichlorodiphenyldichloroethane 0.00017403997362824 1 +Limonene 2,4'-Dichlorodiphenyldichloroethane 0.0004836733796732545 2 +Isomethyl-alpha-ionone 2,4'-Dichlorodiphenyldichloroethane 0.04362739694978785 7 +delta-Iraldeine 2,4'-Dichlorodiphenyldichloroethane 0.006659450360981843 5 +Safrole 2,4'-Dichlorodiphenyldichloroethane 0.00047499439373142817 2 +Cashmeran 2,4'-Dichlorodiphenyldichloroethane 0.045290601355912834 11 +Celestolide 2,4'-Dichlorodiphenyldichloroethane 0.018199646205964776 7 +Phantolide 2,4'-Dichlorodiphenyldichloroethane 0.028597314161327922 9 +Propham 2,4'-Dichlorodiphenyldichloroethane 0.010281559435755233 4 +Propoxur 2,4'-Dichlorodiphenyldichloroethane 0.0005352015001673031 1 +Thiobencarb 2,4'-Dichlorodiphenyldichloroethane 0.01971601457714733 5 +Isoprocarb 2,4'-Dichlorodiphenyldichloroethane 0.00018851079407627977 1 +Linuron 2,4'-Dichlorodiphenyldichloroethane 0.08171107310082915 21 +Metobromuron 2,4'-Dichlorodiphenyldichloroethane 0.029509793034788664 7 +Monolinuron 2,4'-Dichlorodiphenyldichloroethane 0.08096843634401947 11 +Pirimicarb 2,4'-Dichlorodiphenyldichloroethane 0.01230225873971615 3 +Benalaxyl 2,4'-Dichlorodiphenyldichloroethane 0.0028592907684475864 3 +Benzoximate 2,4'-Dichlorodiphenyldichloroethane 0.000705535034193587 3 +Boscalid 2,4'-Dichlorodiphenyldichloroethane 0.02711258349312493 8 +Myclobutanil 2,4'-Dichlorodiphenyldichloroethane 0.17581641893029246 14 +Oxadixyl 2,4'-Dichlorodiphenyldichloroethane 0.001527268319641317 5 +Picoxystrobin 2,4'-Dichlorodiphenyldichloroethane 0.1405577005918383 5 +Piperonyl butoxide 2,4'-Dichlorodiphenyldichloroethane 0.0009166569995982953 2 +Terbumeton 2,4'-Dichlorodiphenyldichloroethane 0.009559171026588298 6 +Rotenone 2,4'-Dichlorodiphenyldichloroethane 0.013481712819154796 5 +Enilconazole 2,4'-Dichlorodiphenyldichloroethane 0.021368804954253615 7 +Acibenzolar-S-methyl 2,4'-Dichlorodiphenyldichloroethane 0.0015354298747379226 1 +Bupirimate 2,4'-Dichlorodiphenyldichloroethane 0.04401457066348426 12 +Buprofezin 2,4'-Dichlorodiphenyldichloroethane 0.010227055999553793 10 +Ethofumesate 2,4'-Dichlorodiphenyldichloroethane 0.07507276547873777 13 +Fenamidone 2,4'-Dichlorodiphenyldichloroethane 0.02926724665280256 9 +Perylene 2,4'-Dichlorodiphenyltrichloroethane 0.013347565755229026 3 +Phenanthrene 2,4'-Dichlorodiphenyltrichloroethane 0.008773776036596565 2 +Anthracene 2,4'-Dichlorodiphenyltrichloroethane 0.00907128708066628 2 +Acenaphthene 2,4'-Dichlorodiphenyltrichloroethane 0.005876213432450797 2 +Fluoranthene 2,4'-Dichlorodiphenyltrichloroethane 0.010248151654690047 2 +Pyrene 2,4'-Dichlorodiphenyltrichloroethane 0.009980021565375377 2 +para-Terphenyl 2,4'-Dichlorodiphenyltrichloroethane 0.015274722110861413 4 +Benzo[b]naphtho[2,1-d]thiophene 2,4'-Dichlorodiphenyltrichloroethane 0.00720008516031902 2 +2,3-Benzofluorene 2,4'-Dichlorodiphenyltrichloroethane 0.0008757435968098062 2 +Benzofluoranthene 2,4'-Dichlorodiphenyltrichloroethane 0.00845383734622028 1 +Benzo(k)fluoranthene 2,4'-Dichlorodiphenyltrichloroethane 0.012918233832183894 2 +Indeno[1,2,3-cd]pyrene 2,4'-Dichlorodiphenyltrichloroethane 0.012074042591501364 3 +Dibenzanthracene 2,4'-Dichlorodiphenyltrichloroethane 0.013372422857099425 2 +Benzophenone 2,4'-Dichlorodiphenyltrichloroethane 0.0007131591844600223 3 +2,4,6-Tribromophenol 2,4'-Dichlorodiphenyltrichloroethane 0.040161401646893684 11 +2,6-Dichloro-4-nitroaniline 2,4'-Dichlorodiphenyltrichloroethane 0.028892270519706133 11 +1-Methylphenanthrene 2,4'-Dichlorodiphenyltrichloroethane 0.0040853308091263075 4 +Triclosan 2,4'-Dichlorodiphenyltrichloroethane 0.026975510091340707 15 +Drometrizole 2,4'-Dichlorodiphenyltrichloroethane 0.003052631663832501 1 +Enzacamene 2,4'-Dichlorodiphenyltrichloroethane 0.0001518984364842586 1 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 2,4'-Dichlorodiphenyltrichloroethane 0.00016227296501739415 1 +1,2,7,9-Tetrachlorodibenzofuran 2,4'-Dichlorodiphenyltrichloroethane 0.002887191045250667 5 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,4'-Dichlorodiphenyltrichloroethane 0.007337874277382393 7 +2,4,6-Trichlorobiphenyl 2,4'-Dichlorodiphenyltrichloroethane 0.043631303268543295 7 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,4'-Dichlorodiphenyltrichloroethane 0.008171944710159256 7 +Mirex 2,4'-Dichlorodiphenyltrichloroethane 0.006331228693918364 11 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane 2,4'-Dichlorodiphenyltrichloroethane 0.00015497114783623021 1 +Lindane 2,4'-Dichlorodiphenyltrichloroethane 0.0004490898471465149 2 +delta-Hexachlorocyclohexane 2,4'-Dichlorodiphenyltrichloroethane 0.0005047223134570727 3 +epsilon-Hexachlorocyclohexane 2,4'-Dichlorodiphenyltrichloroethane 0.00044989829071190334 2 +Pentachlorobenzene 2,4'-Dichlorodiphenyltrichloroethane 0.018149297525326114 6 +Hexachlorobenzene 2,4'-Dichlorodiphenyltrichloroethane 0.0008786425847990447 3 +2,4'-Dichlorodiphenyldichloroethylene 2,4'-Dichlorodiphenyltrichloroethane 0.0023503611242680317 3 +2,4'-Dichlorodiphenyldichloroethane 2,4'-Dichlorodiphenyltrichloroethane 0.011950101598140066 10 +2,4'-Dichlorodiphenyltrichloroethane 2,4'-Dichlorodiphenyltrichloroethane 1.0 66 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,4'-Dichlorodiphenyltrichloroethane 0.018298058123024614 11 +2,4,4'-Trichlorobiphenyl 2,4'-Dichlorodiphenyltrichloroethane 0.05470697707105868 6 +2,2',4,5,5'-Pentachlorobiphenyl 2,4'-Dichlorodiphenyltrichloroethane 0.01273821254275777 7 +2,3',4,4',5-Pentachlorobiphenyl 2,4'-Dichlorodiphenyltrichloroethane 0.02106994908018453 5 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,4'-Dichlorodiphenyltrichloroethane 0.0019828659052446066 5 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,4'-Dichlorodiphenyltrichloroethane 0.057944033722228734 31 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,4'-Dichlorodiphenyltrichloroethane 0.0027147453828233383 9 +2,2',5,5'-Tetrachlorobiphenyl 2,4'-Dichlorodiphenyltrichloroethane 0.027489142564690847 8 +2,3',4,6-Tetrachlorobiphenyl 2,4'-Dichlorodiphenyltrichloroethane 0.029991809581934196 5 +2,3',5',6-Tetrachlorobiphenyl 2,4'-Dichlorodiphenyltrichloroethane 0.015810578725966234 6 +2,2',3,4',5-Pentachlorobiphenyl 2,4'-Dichlorodiphenyltrichloroethane 0.012546631319518152 8 +2,3,3',4,5-Pentachlorobiphenyl 2,4'-Dichlorodiphenyltrichloroethane 0.012333495913028602 4 +3,3',4,5,5'-Pentachlorobiphenyl 2,4'-Dichlorodiphenyltrichloroethane 0.014358618397942696 4 +2,3',4,4',5',6-Hexachlorobiphenyl 2,4'-Dichlorodiphenyltrichloroethane 0.002823191585486429 8 +2,3,3',4,5,6-Hexachlorobiphenyl 2,4'-Dichlorodiphenyltrichloroethane 0.003549510741444848 11 +2,3,3',4',5',6-Hexachlorobiphenyl 2,4'-Dichlorodiphenyltrichloroethane 0.002788601649485342 8 +2,3,3',4',5,6-Hexachlorobiphenyl 2,4'-Dichlorodiphenyltrichloroethane 0.001963069297672834 4 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,4'-Dichlorodiphenyltrichloroethane 0.003465860019412151 7 +cis-Prallethrin 2,4'-Dichlorodiphenyltrichloroethane 0.0032995349376315295 7 +trans-Prallethrin 2,4'-Dichlorodiphenyltrichloroethane 0.0014190187431278002 6 +trans-Resmethrin 2,4'-Dichlorodiphenyltrichloroethane 0.03862276988402383 16 +cis-Tetramethrin 2,4'-Dichlorodiphenyltrichloroethane 0.0035926193295685704 6 +trans-Tetramethrin 2,4'-Dichlorodiphenyltrichloroethane 0.005939235644462146 5 +Bifenthrin 2,4'-Dichlorodiphenyltrichloroethane 0.0014926077559743415 3 +cis-Phenothrin 2,4'-Dichlorodiphenyltrichloroethane 0.0035026178721272736 9 +trans-Phenothrin 2,4'-Dichlorodiphenyltrichloroethane 0.0027063618810989516 10 +Deltamethrin 2,4'-Dichlorodiphenyltrichloroethane 0.001979293516512584 2 +Chlorpyrifos oxon 2,4'-Dichlorodiphenyltrichloroethane 0.01771655663025161 12 +Transfluthrin 2,4'-Dichlorodiphenyltrichloroethane 0.012884373028243133 3 +cis-Permethrin 2,4'-Dichlorodiphenyltrichloroethane 0.0029789149816931994 4 +trans-Permethrin 2,4'-Dichlorodiphenyltrichloroethane 0.0036596768068566377 3 +cis-Allethrin 2,4'-Dichlorodiphenyltrichloroethane 0.008566836909536572 8 +trans-Allethrin 2,4'-Dichlorodiphenyltrichloroethane 0.0011815293522303963 2 +cis-Cypermethrin_isomer1 2,4'-Dichlorodiphenyltrichloroethane 0.028788029315723614 4 +trans-Cypermethrin_isomer1 2,4'-Dichlorodiphenyltrichloroethane 0.002472623549685157 6 +cis-Cypermethrin_isomer2 2,4'-Dichlorodiphenyltrichloroethane 0.02771697893134385 8 +trans-Cypermethrin_isomer2 2,4'-Dichlorodiphenyltrichloroethane 0.020787192809675607 7 +cis-Cyfluthrin_isomer1 2,4'-Dichlorodiphenyltrichloroethane 0.0022259951758205336 6 +trans-Cyfluthrin_isomer1 2,4'-Dichlorodiphenyltrichloroethane 0.0017838923718617701 3 +cis-Cyfluthrin_isomer2 2,4'-Dichlorodiphenyltrichloroethane 0.0018097687914850253 5 +trans-Cyfluthrin_Isomer2 2,4'-Dichlorodiphenyltrichloroethane 0.0011412833242307266 2 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,4'-Dichlorodiphenyltrichloroethane 0.009561861464259776 11 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,4'-Dichlorodiphenyltrichloroethane 0.015396936031453734 12 +Estragole 2,4'-Dichlorodiphenyltrichloroethane 0.00018908101574454427 1 +Benzyl salicylate 2,4'-Dichlorodiphenyltrichloroethane 0.00024376432395188392 2 +Coumarin 2,4'-Dichlorodiphenyltrichloroethane 0.0001571270677947029 1 +Limonene 2,4'-Dichlorodiphenyltrichloroethane 0.0023336411394963234 2 +Safrole 2,4'-Dichlorodiphenyltrichloroethane 0.00023675396980489866 1 +Iprovalicarb isomer 2 2,4'-Dichlorodiphenyltrichloroethane 0.007674152063764952 6 +Propham 2,4'-Dichlorodiphenyltrichloroethane 0.0006677452262033285 1 +Thiobencarb 2,4'-Dichlorodiphenyltrichloroethane 0.0004138398326976174 2 +Isoprocarb 2,4'-Dichlorodiphenyltrichloroethane 0.01705319394105965 2 +Linuron 2,4'-Dichlorodiphenyltrichloroethane 0.02518513298384009 18 +Metobromuron 2,4'-Dichlorodiphenyltrichloroethane 0.004942836510410456 7 +Monolinuron 2,4'-Dichlorodiphenyltrichloroethane 0.012337658514621052 6 +Benzoximate 2,4'-Dichlorodiphenyltrichloroethane 0.000626611432481046 3 +Boscalid 2,4'-Dichlorodiphenyltrichloroethane 0.0027294319579167815 5 +Myclobutanil 2,4'-Dichlorodiphenyltrichloroethane 0.0007383518716050359 1 +Oxadixyl 2,4'-Dichlorodiphenyltrichloroethane 0.00015666170499274078 1 +Rotenone 2,4'-Dichlorodiphenyltrichloroethane 0.0015152179978423397 4 +Enilconazole 2,4'-Dichlorodiphenyltrichloroethane 7.073150285629683e-05 1 +Bupirimate 2,4'-Dichlorodiphenyltrichloroethane 0.002517007879098467 2 +Ethofumesate 2,4'-Dichlorodiphenyltrichloroethane 0.0046951388622044924 4 +Fenamidone 2,4'-Dichlorodiphenyltrichloroethane 0.03973174515467047 4 +Phenanthrene 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.013190131406209626 2 +Anthracene 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.019459932116184065 2 +Benzo[b]naphtho[2,1-d]thiophene 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.015485553720029884 2 +Benzophenone 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.0007855890218434461 1 +4-Methylbenzophenone 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.008765422928682761 2 +2,4,6-Tribromophenol 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.0055677150946531325 4 +2,6-Dichloro-4-nitroaniline 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.01567168166409329 6 +Triclosan 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.13757815486494962 18 +Drometrizole 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.020819732869084385 2 +Enzacamene 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.02474550869216622 6 +1,2,7,9-Tetrachlorodibenzofuran 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.5630706521897987 11 +2,2',3,4,5,5',6-Heptachlorobiphenyl 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.10370865668362876 11 +2,4,6-Trichlorobiphenyl 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.03999446974081995 7 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.04309027359903548 9 +Mirex 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.027103812800006934 12 +beta-Hexachlorocyclohexane 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.0027861346167002473 2 +Pentachlorobenzene 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.1573248903130227 8 +Hexachlorobenzene 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.1717588832937719 7 +2,4'-Dichlorodiphenyldichloroethylene 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.017351070241431784 7 +2,4'-Dichlorodiphenyldichloroethane 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.05477313463798118 8 +2,4'-Dichlorodiphenyltrichloroethane 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.018298058123024614 11 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 1.0 57 +2,4,4'-Trichlorobiphenyl 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.015041685695998895 4 +2,2',4,5,5'-Pentachlorobiphenyl 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.09959417429216678 11 +2,3',4,4',5-Pentachlorobiphenyl 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.013575972704590341 7 +2,2',3,4,4',5'-Hexachlorobiphenyl 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.07360959497456566 16 +2,2',4,4',5,5'-Hexachlorobiphenyl 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.02524228832401061 18 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.07730435152682306 15 +2,2',5,5'-Tetrachlorobiphenyl 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.12380851133710481 7 +2,3',4,6-Tetrachlorobiphenyl 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.03462939270801364 8 +2,3',5',6-Tetrachlorobiphenyl 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.0526612267738756 7 +2,2',3,4',5-Pentachlorobiphenyl 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.1209957215845499 11 +2,3,3',4,5-Pentachlorobiphenyl 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.01987057818667825 8 +3,3',4,5,5'-Pentachlorobiphenyl 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.011246678040099038 6 +2,3',4,4',5',6-Hexachlorobiphenyl 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.037480245124947714 15 +2,3,3',4,5,6-Hexachlorobiphenyl 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.031251470357794714 15 +2,3,3',4',5',6-Hexachlorobiphenyl 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.03330054991398161 15 +2,3,3',4',5,6-Hexachlorobiphenyl 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.012629807518321934 9 +2,3,3',4',5,5',6-Heptachlorobiphenyl 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.028870186025323777 14 +cis-Prallethrin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.05199205078326545 5 +trans-Prallethrin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.00020725385661061132 1 +cis-Resmethrin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.003136199248490238 1 +trans-Resmethrin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.1420725165133882 7 +cis-Tetramethrin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.01219151723262968 5 +trans-Tetramethrin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.011269376183956918 5 +Fenpropathrin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.0034480898988685734 1 +cis-Phenothrin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.07133061283590235 11 +trans-Phenothrin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.07292420903730668 11 +Deltamethrin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.004605410781653957 2 +Chlorpyrifos oxon 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.07075307851934969 10 +Transfluthrin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.0006190041130333815 1 +cis-Permethrin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.016873737479565134 4 +trans-Permethrin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.018635659618236884 4 +cis-Allethrin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.03309082812571389 9 +trans-Allethrin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.030862513244955782 6 +cis-Cypermethrin_isomer1 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.009651797369672532 4 +trans-Cypermethrin_isomer1 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.010734308539917258 4 +cis-Cypermethrin_isomer2 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.015017810699389691 6 +trans-Cypermethrin_isomer2 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.010622576131549093 6 +cis-Cyfluthrin_isomer1 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.003037089974879912 2 +trans-Cyfluthrin_isomer1 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.003326702912372865 2 +cis-Cyfluthrin_isomer2 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.000624882037830874 1 +trans-Cyfluthrin_Isomer2 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.0014703361585723359 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.3868935163639903 21 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.21501365557792362 22 +Estragole 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.101953911963527 4 +Benzyl cinnamate 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.014776084602451884 3 +Camphor 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.10587519255401223 3 +Eucalyptol 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.2744330012375872 4 +Coumarin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.007504527478081813 1 +Limonene 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.007428299620503219 2 +Isomethyl-alpha-ionone 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.00368623504549515 2 +Safrole 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.14341700241743927 3 +Cashmeran 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.06553979249569547 5 +Celestolide 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.0007979170730360665 1 +Phantolide 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.02080654045145495 3 +Iprovalicarb isomer 2 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.06688721891348379 9 +Propham 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.07076814046855412 2 +Propoxur 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.00038384636992925387 1 +Thiobencarb 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.013049191628799068 2 +Isoprocarb 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.015073531487155269 2 +Linuron 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.24922961643077501 17 +Metobromuron 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.15072784309403164 3 +Monolinuron 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.199664823675561 5 +Benalaxyl 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.029730651023019788 2 +Benzoximate 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.009286815402292542 3 +Boscalid 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.029854441726565335 2 +Myclobutanil 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.0033085439719520806 1 +Picoxystrobin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.03185344383226311 5 +Terbumeton 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.0028345132880177788 2 +Rotenone 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.001153097240826598 1 +Enilconazole 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.012561231015541643 7 +Bupirimate 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.042560001154847905 3 +Buprofezin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.00313722221881542 2 +Carboxin 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.036589928563197024 2 +Ethofumesate 1,2,7,9-Tetrachlorodibenzo-p-dioxin 0.032963799076938756 3 +Benzo[b]naphtho[2,1-d]thiophene 2,4,4'-Trichlorobiphenyl 0.05319720467691086 5 +Indeno[1,2,3-cd]pyrene 2,4,4'-Trichlorobiphenyl 0.007758924239174444 1 +2,4,6-Tribromophenol 2,4,4'-Trichlorobiphenyl 0.06750862263503107 7 +2,6-Dichloro-4-nitroaniline 2,4,4'-Trichlorobiphenyl 0.01052221378584088 7 +Triclosan 2,4,4'-Trichlorobiphenyl 0.652130877515409 21 +Drometrizole 2,4,4'-Trichlorobiphenyl 0.08082282185792063 2 +Enzacamene 2,4,4'-Trichlorobiphenyl 0.005357067496416479 3 +1,2,7,9-Tetrachlorodibenzofuran 2,4,4'-Trichlorobiphenyl 0.06334113783729538 10 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,4,4'-Trichlorobiphenyl 0.4759330673226888 11 +2,4,6-Trichlorobiphenyl 2,4,4'-Trichlorobiphenyl 0.9932582834441149 33 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,4,4'-Trichlorobiphenyl 0.31971299509702494 10 +Mirex 2,4,4'-Trichlorobiphenyl 0.0018537216444419152 2 +beta-Hexachlorocyclohexane 2,4,4'-Trichlorobiphenyl 0.0015210040267716566 4 +delta-Hexachlorocyclohexane 2,4,4'-Trichlorobiphenyl 0.0001291885685307575 1 +Pentachlorobenzene 2,4,4'-Trichlorobiphenyl 0.4135557659104127 13 +Hexachlorobenzene 2,4,4'-Trichlorobiphenyl 0.38854544818866094 8 +2,4'-Dichlorodiphenyldichloroethylene 2,4,4'-Trichlorobiphenyl 0.8963096270912201 13 +2,4'-Dichlorodiphenyldichloroethane 2,4,4'-Trichlorobiphenyl 0.0005341774291297368 2 +2,4'-Dichlorodiphenyltrichloroethane 2,4,4'-Trichlorobiphenyl 0.05470697707105868 6 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,4,4'-Trichlorobiphenyl 0.015041685695998895 4 +2,4,4'-Trichlorobiphenyl 2,4,4'-Trichlorobiphenyl 1.0 33 +2,2',4,5,5'-Pentachlorobiphenyl 2,4,4'-Trichlorobiphenyl 0.7738154029203363 14 +2,3',4,4',5-Pentachlorobiphenyl 2,4,4'-Trichlorobiphenyl 0.8080985022437858 12 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,4,4'-Trichlorobiphenyl 0.6829754083852418 10 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,4,4'-Trichlorobiphenyl 0.0030293712484971373 6 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,4,4'-Trichlorobiphenyl 0.5660815511299122 10 +2,2',5,5'-Tetrachlorobiphenyl 2,4,4'-Trichlorobiphenyl 0.8299641128943893 19 +2,3',4,6-Tetrachlorobiphenyl 2,4,4'-Trichlorobiphenyl 0.8868502320490921 20 +2,3',5',6-Tetrachlorobiphenyl 2,4,4'-Trichlorobiphenyl 0.8950994346329642 16 +2,2',3,4',5-Pentachlorobiphenyl 2,4,4'-Trichlorobiphenyl 0.7444436980425915 13 +2,3,3',4,5-Pentachlorobiphenyl 2,4,4'-Trichlorobiphenyl 0.7982062223235955 13 +3,3',4,5,5'-Pentachlorobiphenyl 2,4,4'-Trichlorobiphenyl 0.7959563802711728 11 +2,3',4,4',5',6-Hexachlorobiphenyl 2,4,4'-Trichlorobiphenyl 0.6773097061593552 10 +2,3,3',4,5,6-Hexachlorobiphenyl 2,4,4'-Trichlorobiphenyl 0.6826755908953673 15 +2,3,3',4',5',6-Hexachlorobiphenyl 2,4,4'-Trichlorobiphenyl 0.6702339135808503 10 +2,3,3',4',5,6-Hexachlorobiphenyl 2,4,4'-Trichlorobiphenyl 0.7003047005694233 6 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,4,4'-Trichlorobiphenyl 0.5487891719683952 12 +cis-Prallethrin 2,4,4'-Trichlorobiphenyl 0.07425253885973077 11 +trans-Prallethrin 2,4,4'-Trichlorobiphenyl 0.005077319395963126 9 +trans-Resmethrin 2,4,4'-Trichlorobiphenyl 0.003167337253660638 4 +cis-Tetramethrin 2,4,4'-Trichlorobiphenyl 0.0766325404469888 2 +trans-Tetramethrin 2,4,4'-Trichlorobiphenyl 0.0736584366802906 3 +cis-Phenothrin 2,4,4'-Trichlorobiphenyl 0.019260770517696542 4 +trans-Phenothrin 2,4,4'-Trichlorobiphenyl 0.017504122685589023 4 +Chlorpyrifos oxon 2,4,4'-Trichlorobiphenyl 0.023716098969376417 9 +Transfluthrin 2,4,4'-Trichlorobiphenyl 0.0002850580399213345 1 +cis-Permethrin 2,4,4'-Trichlorobiphenyl 0.000892922800605313 2 +trans-Permethrin 2,4,4'-Trichlorobiphenyl 0.0005615218411471734 1 +cis-Allethrin 2,4,4'-Trichlorobiphenyl 0.01697642154404204 7 +trans-Allethrin 2,4,4'-Trichlorobiphenyl 0.0022544170686873122 5 +cis-Cypermethrin_isomer1 2,4,4'-Trichlorobiphenyl 0.00036212157793424286 1 +cis-Cypermethrin_isomer2 2,4,4'-Trichlorobiphenyl 0.00199435654908225 2 +trans-Cypermethrin_isomer2 2,4,4'-Trichlorobiphenyl 0.0037729457414650627 5 +trans-Cyfluthrin_Isomer2 2,4,4'-Trichlorobiphenyl 0.004295429786916825 5 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,4,4'-Trichlorobiphenyl 0.0305475773577963 10 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,4,4'-Trichlorobiphenyl 0.024413808367954034 10 +Estragole 2,4,4'-Trichlorobiphenyl 0.009184530319275795 1 +Benzyl benzoate 2,4,4'-Trichlorobiphenyl 0.0004844349645397291 1 +Benzyl cinnamate 2,4,4'-Trichlorobiphenyl 0.004240357040548474 3 +Camphor 2,4,4'-Trichlorobiphenyl 0.003930850483779289 1 +Eucalyptol 2,4,4'-Trichlorobiphenyl 0.0017766682708401104 1 +Coumarin 2,4,4'-Trichlorobiphenyl 0.0002064804686579243 1 +Limonene 2,4,4'-Trichlorobiphenyl 0.00047299932999454714 1 +Safrole 2,4,4'-Trichlorobiphenyl 0.012273942453657831 3 +Cashmeran 2,4,4'-Trichlorobiphenyl 0.0037890565624887464 1 +Iprovalicarb isomer 2 2,4,4'-Trichlorobiphenyl 0.004921252215459988 3 +Thiobencarb 2,4,4'-Trichlorobiphenyl 0.03821200454618725 3 +Isoprocarb 2,4,4'-Trichlorobiphenyl 0.0448185055317059 4 +Linuron 2,4,4'-Trichlorobiphenyl 0.03004317275338744 10 +Metobromuron 2,4,4'-Trichlorobiphenyl 0.001887675653137606 4 +Monolinuron 2,4,4'-Trichlorobiphenyl 0.006857751302727663 2 +Pirimicarb 2,4,4'-Trichlorobiphenyl 0.019977855920246722 2 +Benalaxyl 2,4,4'-Trichlorobiphenyl 0.0016012536860183643 1 +Benzoximate 2,4,4'-Trichlorobiphenyl 0.06071398423224621 3 +Boscalid 2,4,4'-Trichlorobiphenyl 0.007302300895033556 4 +Myclobutanil 2,4,4'-Trichlorobiphenyl 0.009066738915769862 7 +Oxadixyl 2,4,4'-Trichlorobiphenyl 0.05512590333586936 4 +Picoxystrobin 2,4,4'-Trichlorobiphenyl 0.010625886875912044 2 +Rotenone 2,4,4'-Trichlorobiphenyl 0.0005411160728897096 1 +Enilconazole 2,4,4'-Trichlorobiphenyl 0.00531842688342545 6 +Bupirimate 2,4,4'-Trichlorobiphenyl 0.005783080642084959 2 +Carboxin 2,4,4'-Trichlorobiphenyl 0.0009787719577494058 1 +Ethofumesate 2,4,4'-Trichlorobiphenyl 0.038488124321124424 9 +Fenamidone 2,4,4'-Trichlorobiphenyl 0.0017110803566769432 2 +Perylene 2,2',4,5,5'-Pentachlorobiphenyl 0.0003958854222256223 1 +Anthracene 2,2',4,5,5'-Pentachlorobiphenyl 0.0009835337214635588 1 +para-Terphenyl 2,2',4,5,5'-Pentachlorobiphenyl 0.002121145413225075 2 +Benzo[b]naphtho[2,1-d]thiophene 2,2',4,5,5'-Pentachlorobiphenyl 0.06767676236265686 6 +2,3-Benzofluorene 2,2',4,5,5'-Pentachlorobiphenyl 0.0011756485703860301 1 +Benzofluoranthene 2,2',4,5,5'-Pentachlorobiphenyl 0.0021005760863382268 2 +Benzo(k)fluoranthene 2,2',4,5,5'-Pentachlorobiphenyl 0.0003869595738206295 1 +Dibenzanthracene 2,2',4,5,5'-Pentachlorobiphenyl 0.0008715504745513929 1 +Benzophenone 2,2',4,5,5'-Pentachlorobiphenyl 0.0032631525706295207 3 +4-Methylbenzophenone 2,2',4,5,5'-Pentachlorobiphenyl 0.006829370252789226 5 +2,4,6-Tribromophenol 2,2',4,5,5'-Pentachlorobiphenyl 0.02893330624671981 7 +2,6-Dichloro-4-nitroaniline 2,2',4,5,5'-Pentachlorobiphenyl 0.011217216485359121 7 +1-Methylphenanthrene 2,2',4,5,5'-Pentachlorobiphenyl 0.001585284730654934 2 +Triclosan 2,2',4,5,5'-Pentachlorobiphenyl 0.6509433010582998 23 +Drometrizole 2,2',4,5,5'-Pentachlorobiphenyl 0.061408261530107734 2 +Enzacamene 2,2',4,5,5'-Pentachlorobiphenyl 0.015554305919919149 6 +1,2,7,9-Tetrachlorodibenzofuran 2,2',4,5,5'-Pentachlorobiphenyl 0.04657617003187001 8 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 0.8420135292492701 33 +2,4,6-Trichlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 0.7971892861704365 17 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 0.5060245181437208 26 +Mirex 2,2',4,5,5'-Pentachlorobiphenyl 0.01087216321751519 12 +beta-Hexachlorocyclohexane 2,2',4,5,5'-Pentachlorobiphenyl 0.004272507650190432 2 +Pentachlorobenzene 2,2',4,5,5'-Pentachlorobiphenyl 0.6045297286136223 22 +Hexachlorobenzene 2,2',4,5,5'-Pentachlorobiphenyl 0.7405650443491631 21 +2,4'-Dichlorodiphenyldichloroethylene 2,2',4,5,5'-Pentachlorobiphenyl 0.9070883207606866 22 +2,4'-Dichlorodiphenyldichloroethane 2,2',4,5,5'-Pentachlorobiphenyl 0.00014744536142268188 1 +2,4'-Dichlorodiphenyltrichloroethane 2,2',4,5,5'-Pentachlorobiphenyl 0.01273821254275777 7 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,2',4,5,5'-Pentachlorobiphenyl 0.09959417429216678 11 +2,4,4'-Trichlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 0.7738154029203363 14 +2,2',4,5,5'-Pentachlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 1.0 72 +2,3',4,4',5-Pentachlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 0.9400011067393091 46 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 0.9441385033333646 43 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 0.0035687881361678017 10 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 0.8722428914575099 35 +2,2',5,5'-Tetrachlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 0.9452605960535461 39 +2,3',4,6-Tetrachlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 0.9006081514741661 34 +2,3',5',6-Tetrachlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 0.9363815191286398 29 +2,2',3,4',5-Pentachlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 0.9944110981086376 69 +2,3,3',4,5-Pentachlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 0.9483478680919653 47 +3,3',4,5,5'-Pentachlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 0.9362500131914288 46 +2,3',4,4',5',6-Hexachlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 0.9084650829381998 42 +2,3,3',4,5,6-Hexachlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 0.9102766469874605 52 +2,3,3',4',5',6-Hexachlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 0.9050522513662855 46 +2,3,3',4',5,6-Hexachlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 0.8900917769643969 31 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,2',4,5,5'-Pentachlorobiphenyl 0.8245523288080036 32 +cis-Prallethrin 2,2',4,5,5'-Pentachlorobiphenyl 0.007705437462969809 15 +trans-Prallethrin 2,2',4,5,5'-Pentachlorobiphenyl 0.03788608372676452 10 +trans-Resmethrin 2,2',4,5,5'-Pentachlorobiphenyl 0.009090124412868628 15 +cis-Tetramethrin 2,2',4,5,5'-Pentachlorobiphenyl 0.004645716150506877 6 +trans-Tetramethrin 2,2',4,5,5'-Pentachlorobiphenyl 0.006441885704745728 6 +Bifenthrin 2,2',4,5,5'-Pentachlorobiphenyl 0.00024625547748995466 1 +cis-Phenothrin 2,2',4,5,5'-Pentachlorobiphenyl 0.023142806181755054 17 +trans-Phenothrin 2,2',4,5,5'-Pentachlorobiphenyl 0.022009500581069597 15 +Chlorpyrifos oxon 2,2',4,5,5'-Pentachlorobiphenyl 0.12388304622720514 17 +Transfluthrin 2,2',4,5,5'-Pentachlorobiphenyl 0.0011612731172971284 1 +cis-Permethrin 2,2',4,5,5'-Pentachlorobiphenyl 0.009324481778226652 1 +trans-Permethrin 2,2',4,5,5'-Pentachlorobiphenyl 0.008998105697185852 1 +cis-Allethrin 2,2',4,5,5'-Pentachlorobiphenyl 0.021527612056832138 15 +trans-Allethrin 2,2',4,5,5'-Pentachlorobiphenyl 0.028732790211173406 10 +cis-Cypermethrin_isomer1 2,2',4,5,5'-Pentachlorobiphenyl 0.0005261790197372163 2 +trans-Cypermethrin_isomer1 2,2',4,5,5'-Pentachlorobiphenyl 0.005593518278442396 5 +cis-Cypermethrin_isomer2 2,2',4,5,5'-Pentachlorobiphenyl 0.0003835203861597084 2 +trans-Cypermethrin_isomer2 2,2',4,5,5'-Pentachlorobiphenyl 0.0028993805501201396 6 +cis-Cyfluthrin_isomer1 2,2',4,5,5'-Pentachlorobiphenyl 0.01873277308298508 2 +trans-Cyfluthrin_isomer1 2,2',4,5,5'-Pentachlorobiphenyl 0.01596316155188344 3 +cis-Cyfluthrin_isomer2 2,2',4,5,5'-Pentachlorobiphenyl 0.00024288870715187194 1 +trans-Cyfluthrin_Isomer2 2,2',4,5,5'-Pentachlorobiphenyl 0.00012467903865016918 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,2',4,5,5'-Pentachlorobiphenyl 0.06689970121855683 17 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,2',4,5,5'-Pentachlorobiphenyl 0.04949901377400534 20 +Estragole 2,2',4,5,5'-Pentachlorobiphenyl 0.13016331545599624 5 +Benzyl cinnamate 2,2',4,5,5'-Pentachlorobiphenyl 0.0012085908366448299 1 +Camphor 2,2',4,5,5'-Pentachlorobiphenyl 0.0022462667289476117 1 +Eucalyptol 2,2',4,5,5'-Pentachlorobiphenyl 0.021242064209790665 2 +Limonene 2,2',4,5,5'-Pentachlorobiphenyl 0.016255266353638925 4 +delta-Iraldeine 2,2',4,5,5'-Pentachlorobiphenyl 0.003603622802270704 3 +Safrole 2,2',4,5,5'-Pentachlorobiphenyl 0.07762092207731093 5 +Cashmeran 2,2',4,5,5'-Pentachlorobiphenyl 0.03774959950650695 5 +Phantolide 2,2',4,5,5'-Pentachlorobiphenyl 0.0015280834333372569 1 +Iprovalicarb isomer 2 2,2',4,5,5'-Pentachlorobiphenyl 0.02232444705250089 13 +Propoxur 2,2',4,5,5'-Pentachlorobiphenyl 0.00033926047723555595 1 +Thiobencarb 2,2',4,5,5'-Pentachlorobiphenyl 0.01910644862981957 4 +Isoprocarb 2,2',4,5,5'-Pentachlorobiphenyl 0.03129117924400375 3 +Linuron 2,2',4,5,5'-Pentachlorobiphenyl 0.025338088600625096 15 +Metobromuron 2,2',4,5,5'-Pentachlorobiphenyl 0.003176234545645459 8 +Monolinuron 2,2',4,5,5'-Pentachlorobiphenyl 0.020516351402520352 3 +Benalaxyl 2,2',4,5,5'-Pentachlorobiphenyl 0.0018012430827600778 2 +Benzoximate 2,2',4,5,5'-Pentachlorobiphenyl 0.006118909631085401 5 +Boscalid 2,2',4,5,5'-Pentachlorobiphenyl 0.032441164938633395 6 +Myclobutanil 2,2',4,5,5'-Pentachlorobiphenyl 0.007511853303689218 4 +Oxadixyl 2,2',4,5,5'-Pentachlorobiphenyl 0.00010762114806085754 1 +Picoxystrobin 2,2',4,5,5'-Pentachlorobiphenyl 0.016981553561694167 3 +Terbumeton 2,2',4,5,5'-Pentachlorobiphenyl 0.0015576018823027454 2 +Rotenone 2,2',4,5,5'-Pentachlorobiphenyl 0.002210126443145651 6 +Enilconazole 2,2',4,5,5'-Pentachlorobiphenyl 0.008333890489527492 7 +Bupirimate 2,2',4,5,5'-Pentachlorobiphenyl 0.00046005505016307146 1 +Ethofumesate 2,2',4,5,5'-Pentachlorobiphenyl 0.0018189246683110586 2 +Fenamidone 2,2',4,5,5'-Pentachlorobiphenyl 0.0004537488222312789 1 +Benzo[b]naphtho[2,1-d]thiophene 2,3',4,4',5-Pentachlorobiphenyl 0.050112188420674886 5 +4-Methylbenzophenone 2,3',4,4',5-Pentachlorobiphenyl 0.0004575401543376304 2 +2,4,6-Tribromophenol 2,3',4,4',5-Pentachlorobiphenyl 0.031697461587076224 5 +2,6-Dichloro-4-nitroaniline 2,3',4,4',5-Pentachlorobiphenyl 0.005424653616812808 5 +Triclosan 2,3',4,4',5-Pentachlorobiphenyl 0.6076991489213786 19 +Drometrizole 2,3',4,4',5-Pentachlorobiphenyl 0.05647771789169492 2 +Enzacamene 2,3',4,4',5-Pentachlorobiphenyl 0.003613744484590002 3 +1,2,7,9-Tetrachlorodibenzofuran 2,3',4,4',5-Pentachlorobiphenyl 0.03675636063677046 7 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 0.7463138993587651 24 +2,4,6-Trichlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 0.8049674849658616 14 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 0.5008772973640313 19 +Mirex 2,3',4,4',5-Pentachlorobiphenyl 0.011203252666245878 8 +beta-Hexachlorocyclohexane 2,3',4,4',5-Pentachlorobiphenyl 0.0043166368936425606 1 +Pentachlorobenzene 2,3',4,4',5-Pentachlorobiphenyl 0.49731319857259565 18 +Hexachlorobenzene 2,3',4,4',5-Pentachlorobiphenyl 0.5719763107844674 15 +2,4'-Dichlorodiphenyldichloroethylene 2,3',4,4',5-Pentachlorobiphenyl 0.9414108399469251 19 +2,4'-Dichlorodiphenyltrichloroethane 2,3',4,4',5-Pentachlorobiphenyl 0.02106994908018453 5 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,3',4,4',5-Pentachlorobiphenyl 0.013575972704590341 7 +2,4,4'-Trichlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 0.8080985022437858 12 +2,2',4,5,5'-Pentachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 0.9400011067393091 46 +2,3',4,4',5-Pentachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 1.0 49 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 0.9113779966085503 35 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 0.004599898597343026 7 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 0.8320800417423494 26 +2,2',5,5'-Tetrachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 0.8557982561458889 29 +2,3',4,6-Tetrachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 0.9232250695522012 26 +2,3',5',6-Tetrachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 0.9356852340951736 26 +2,2',3,4',5-Pentachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 0.9073634898154832 48 +2,3,3',4,5-Pentachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 0.995317292448355 42 +3,3',4,5,5'-Pentachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 0.9975072420063641 46 +2,3',4,4',5',6-Hexachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 0.9207582826706713 34 +2,3,3',4,5,6-Hexachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 0.9394840238697039 41 +2,3,3',4',5',6-Hexachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 0.9231715502123233 38 +2,3,3',4',5,6-Hexachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 0.9251041076428814 27 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,3',4,4',5-Pentachlorobiphenyl 0.8369277497463926 25 +cis-Prallethrin 2,3',4,4',5-Pentachlorobiphenyl 0.009580675006898404 12 +trans-Prallethrin 2,3',4,4',5-Pentachlorobiphenyl 0.04186367856976139 8 +trans-Resmethrin 2,3',4,4',5-Pentachlorobiphenyl 0.007955722870326398 11 +cis-Tetramethrin 2,3',4,4',5-Pentachlorobiphenyl 0.0026850816095956844 2 +trans-Tetramethrin 2,3',4,4',5-Pentachlorobiphenyl 0.003594888733702625 2 +Bifenthrin 2,3',4,4',5-Pentachlorobiphenyl 0.00029634964319224556 1 +cis-Phenothrin 2,3',4,4',5-Pentachlorobiphenyl 0.020239919251811435 12 +trans-Phenothrin 2,3',4,4',5-Pentachlorobiphenyl 0.020021918081142166 12 +Chlorpyrifos oxon 2,3',4,4',5-Pentachlorobiphenyl 0.11632204710563963 12 +cis-Permethrin 2,3',4,4',5-Pentachlorobiphenyl 0.0027725494849998554 2 +trans-Permethrin 2,3',4,4',5-Pentachlorobiphenyl 0.002635684500509727 2 +cis-Allethrin 2,3',4,4',5-Pentachlorobiphenyl 0.010094511258488016 10 +trans-Allethrin 2,3',4,4',5-Pentachlorobiphenyl 0.027395449925042427 7 +cis-Cypermethrin_isomer1 2,3',4,4',5-Pentachlorobiphenyl 0.0005148460156805492 1 +trans-Cypermethrin_isomer1 2,3',4,4',5-Pentachlorobiphenyl 0.0057903259093600055 4 +cis-Cypermethrin_isomer2 2,3',4,4',5-Pentachlorobiphenyl 0.00022056825563079724 1 +trans-Cypermethrin_isomer2 2,3',4,4',5-Pentachlorobiphenyl 0.004301774210808415 5 +cis-Cyfluthrin_isomer1 2,3',4,4',5-Pentachlorobiphenyl 0.016966586999522113 2 +trans-Cyfluthrin_isomer1 2,3',4,4',5-Pentachlorobiphenyl 0.01479803522602944 3 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,3',4,4',5-Pentachlorobiphenyl 0.03517353654388164 13 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,3',4,4',5-Pentachlorobiphenyl 0.04090533415224805 15 +Estragole 2,3',4,4',5-Pentachlorobiphenyl 0.008193672576698213 2 +Benzyl benzoate 2,3',4,4',5-Pentachlorobiphenyl 0.0005384750894438463 1 +Camphor 2,3',4,4',5-Pentachlorobiphenyl 0.003104131518751829 1 +Eucalyptol 2,3',4,4',5-Pentachlorobiphenyl 0.0010122616231509646 1 +Limonene 2,3',4,4',5-Pentachlorobiphenyl 0.0002694926663508183 1 +delta-Iraldeine 2,3',4,4',5-Pentachlorobiphenyl 0.000424801347989434 1 +Safrole 2,3',4,4',5-Pentachlorobiphenyl 0.009589256060502387 2 +Cashmeran 2,3',4,4',5-Pentachlorobiphenyl 0.0026788760200147956 2 +Iprovalicarb isomer 2 2,3',4,4',5-Pentachlorobiphenyl 0.01700004136378831 8 +Thiobencarb 2,3',4,4',5-Pentachlorobiphenyl 0.0015258405069180927 3 +Isoprocarb 2,3',4,4',5-Pentachlorobiphenyl 0.03528322290247131 3 +Linuron 2,3',4,4',5-Pentachlorobiphenyl 0.02667316725358254 11 +Metobromuron 2,3',4,4',5-Pentachlorobiphenyl 0.0035826023315290436 5 +Monolinuron 2,3',4,4',5-Pentachlorobiphenyl 0.020086614320366514 2 +Benalaxyl 2,3',4,4',5-Pentachlorobiphenyl 0.0032196806551611505 2 +Benzoximate 2,3',4,4',5-Pentachlorobiphenyl 0.007721702432947349 4 +Boscalid 2,3',4,4',5-Pentachlorobiphenyl 0.0016785034342207906 3 +Myclobutanil 2,3',4,4',5-Pentachlorobiphenyl 0.009057391511289111 4 +Oxadixyl 2,3',4,4',5-Pentachlorobiphenyl 0.00025640740572540125 1 +Picoxystrobin 2,3',4,4',5-Pentachlorobiphenyl 0.010191761663924905 2 +Terbumeton 2,3',4,4',5-Pentachlorobiphenyl 0.0004331370311234728 1 +Rotenone 2,3',4,4',5-Pentachlorobiphenyl 0.0019006830494641097 3 +Enilconazole 2,3',4,4',5-Pentachlorobiphenyl 0.006217251112858462 6 +Bupirimate 2,3',4,4',5-Pentachlorobiphenyl 0.0007111027168279183 1 +Buprofezin 2,3',4,4',5-Pentachlorobiphenyl 0.0010668458433127643 1 +Carboxin 2,3',4,4',5-Pentachlorobiphenyl 0.0003862178465716639 1 +Ethofumesate 2,3',4,4',5-Pentachlorobiphenyl 0.0028402681909919765 2 +Fenamidone 2,3',4,4',5-Pentachlorobiphenyl 0.0008768839784626263 2 +Perylene 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0005077696302166955 1 +Anthracene 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0012510874458096905 1 +para-Terphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.002706064983189455 2 +Benzo[b]naphtho[2,1-d]thiophene 2,2',3,4,4',5'-Hexachlorobiphenyl 0.05149937302676874 6 +2,3-Benzofluorene 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0014954638920822898 1 +Benzofluoranthene 2,2',3,4,4',5'-Hexachlorobiphenyl 0.002678096156607413 2 +Benzo(k)fluoranthene 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0004963211795046346 1 +Dibenzanthracene 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0011178660221692392 1 +Benzophenone 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0037281646928297107 3 +4-Methylbenzophenone 2,2',3,4,4',5'-Hexachlorobiphenyl 0.006807120920937916 5 +2,4,6-Tribromophenol 2,2',3,4,4',5'-Hexachlorobiphenyl 0.03250273639637616 10 +2,6-Dichloro-4-nitroaniline 2,2',3,4,4',5'-Hexachlorobiphenyl 0.01599927524589099 8 +1-Methylphenanthrene 2,2',3,4,4',5'-Hexachlorobiphenyl 0.002017911404215749 2 +Triclosan 2,2',3,4,4',5'-Hexachlorobiphenyl 0.5714764780927583 21 +Drometrizole 2,2',3,4,4',5'-Hexachlorobiphenyl 0.05518986815396287 3 +Enzacamene 2,2',3,4,4',5'-Hexachlorobiphenyl 0.012637020064679401 6 +1,2,7,9-Tetrachlorodibenzofuran 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0416383844793808 10 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.8965851688684018 49 +2,4,6-Trichlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.6971575322640161 12 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.5721009728408508 37 +Mirex 2,2',3,4,4',5'-Hexachlorobiphenyl 0.011953437487995685 14 +beta-Hexachlorocyclohexane 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0006287531058035628 1 +epsilon-Hexachlorocyclohexane 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0001839466159806071 1 +Pentachlorobenzene 2,2',3,4,4',5'-Hexachlorobiphenyl 0.5767348799698256 24 +Hexachlorobenzene 2,2',3,4,4',5'-Hexachlorobiphenyl 0.7327263271794349 25 +2,4'-Dichlorodiphenyldichloroethylene 2,2',3,4,4',5'-Hexachlorobiphenyl 0.8601258735913946 22 +2,4'-Dichlorodiphenyltrichloroethane 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0019828659052446066 5 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,2',3,4,4',5'-Hexachlorobiphenyl 0.07360959497456566 16 +2,4,4'-Trichlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.6829754083852418 10 +2,2',4,5,5'-Pentachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.9441385033333646 43 +2,3',4,4',5-Pentachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.9113779966085503 35 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 1.0 85 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.006444744223256808 18 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.9352755899262079 59 +2,2',5,5'-Tetrachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.8509696328357519 24 +2,3',4,6-Tetrachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.8349855732585967 19 +2,3',5',6-Tetrachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.8687617879906963 20 +2,2',3,4',5-Pentachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.9324614264113015 46 +2,3,3',4,5-Pentachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.9225374464047382 34 +3,3',4,5,5'-Pentachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.9128556844979023 33 +2,3',4,4',5',6-Hexachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.9850697613876546 70 +2,3,3',4,5,6-Hexachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.9748103725611238 65 +2,3,3',4',5',6-Hexachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.9828222994285938 73 +2,3,3',4',5,6-Hexachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.9608636317106162 49 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.9123740325736371 52 +cis-Prallethrin 2,2',3,4,4',5'-Hexachlorobiphenyl 0.005021334395746942 9 +trans-Prallethrin 2,2',3,4,4',5'-Hexachlorobiphenyl 0.04328962739442617 6 +trans-Resmethrin 2,2',3,4,4',5'-Hexachlorobiphenyl 0.02862391481367022 18 +cis-Tetramethrin 2,2',3,4,4',5'-Hexachlorobiphenyl 0.001466185454669519 2 +trans-Tetramethrin 2,2',3,4,4',5'-Hexachlorobiphenyl 0.002139813993667054 1 +Bifenthrin 2,2',3,4,4',5'-Hexachlorobiphenyl 0.00232740853208565 2 +cis-Phenothrin 2,2',3,4,4',5'-Hexachlorobiphenyl 0.014338852247580094 15 +trans-Phenothrin 2,2',3,4,4',5'-Hexachlorobiphenyl 0.010195606127869664 13 +trans-Cyphenothrin 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0002640118788586339 1 +Chlorpyrifos oxon 2,2',3,4,4',5'-Hexachlorobiphenyl 0.18225408363940324 18 +Transfluthrin 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0011386881532267864 1 +cis-Permethrin 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0001943232454233891 1 +trans-Permethrin 2,2',3,4,4',5'-Hexachlorobiphenyl 0.00015904406496371448 1 +cis-Allethrin 2,2',3,4,4',5'-Hexachlorobiphenyl 0.00675703669831969 7 +trans-Allethrin 2,2',3,4,4',5'-Hexachlorobiphenyl 0.016901003779223354 5 +cis-Cypermethrin_isomer1 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0013011547432173216 2 +trans-Cypermethrin_isomer1 2,2',3,4,4',5'-Hexachlorobiphenyl 0.001747965204443268 3 +cis-Cypermethrin_isomer2 2,2',3,4,4',5'-Hexachlorobiphenyl 8.035164101568952e-05 1 +trans-Cypermethrin_isomer2 2,2',3,4,4',5'-Hexachlorobiphenyl 0.006279075717131612 8 +cis-Cyfluthrin_isomer1 2,2',3,4,4',5'-Hexachlorobiphenyl 0.001836790556671297 4 +trans-Cyfluthrin_isomer1 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0006996509103575553 3 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,2',3,4,4',5'-Hexachlorobiphenyl 0.061669872535823615 23 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,2',3,4,4',5'-Hexachlorobiphenyl 0.07320290281702402 27 +Estragole 2,2',3,4,4',5'-Hexachlorobiphenyl 0.10269885809881901 5 +Benzyl benzoate 2,2',3,4,4',5'-Hexachlorobiphenyl 0.00019616311948038076 1 +Benzyl cinnamate 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0007122975877855243 1 +Camphor 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0022973644439990295 1 +Eucalyptol 2,2',3,4,4',5'-Hexachlorobiphenyl 0.017702236341128122 2 +Limonene 2,2',3,4,4',5'-Hexachlorobiphenyl 0.01581473933834885 4 +delta-Iraldeine 2,2',3,4,4',5'-Hexachlorobiphenyl 0.004269053129277965 3 +Safrole 2,2',3,4,4',5'-Hexachlorobiphenyl 0.07691875042014486 5 +Cashmeran 2,2',3,4,4',5'-Hexachlorobiphenyl 0.02738262462581359 5 +Phantolide 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0014983645765719049 1 +Iprovalicarb isomer 2 2,2',3,4,4',5'-Hexachlorobiphenyl 0.019390320912912165 8 +Propoxur 2,2',3,4,4',5'-Hexachlorobiphenyl 0.00043155055557953686 1 +Pyraclostrobin 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0005147836106825928 1 +Thiobencarb 2,2',3,4,4',5'-Hexachlorobiphenyl 0.013707046385252318 3 +Isoprocarb 2,2',3,4,4',5'-Hexachlorobiphenyl 0.028853788487893585 3 +Linuron 2,2',3,4,4',5'-Hexachlorobiphenyl 0.02564622125543614 13 +Metobromuron 2,2',3,4,4',5'-Hexachlorobiphenyl 0.004009685475384059 8 +Monolinuron 2,2',3,4,4',5'-Hexachlorobiphenyl 0.02479608576504312 4 +Benalaxyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.001841463147867013 2 +Benzoximate 2,2',3,4,4',5'-Hexachlorobiphenyl 0.00045989782231789706 3 +Boscalid 2,2',3,4,4',5'-Hexachlorobiphenyl 0.021294738556547507 6 +Myclobutanil 2,2',3,4,4',5'-Hexachlorobiphenyl 0.00804477260666153 4 +Oxadixyl 2,2',3,4,4',5'-Hexachlorobiphenyl 0.00015518012913508065 1 +Picoxystrobin 2,2',3,4,4',5'-Hexachlorobiphenyl 0.011803103790890645 3 +Terbumeton 2,2',3,4,4',5'-Hexachlorobiphenyl 0.001324753248891383 2 +Rotenone 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0027835257631809458 3 +Enilconazole 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0024755448821427175 3 +Bupirimate 2,2',3,4,4',5'-Hexachlorobiphenyl 0.00035438681116158397 1 +Buprofezin 2,2',3,4,4',5'-Hexachlorobiphenyl 0.00038864529247779303 1 +Carboxin 2,2',3,4,4',5'-Hexachlorobiphenyl 0.00014069675472033757 1 +Ethofumesate 2,2',3,4,4',5'-Hexachlorobiphenyl 0.0038984881095892186 3 +Fenamidone 2,2',3,4,4',5'-Hexachlorobiphenyl 0.002078720093069269 3 +Perylene 2,2',4,4',5,5'-Hexachlorobiphenyl 0.07521910915424485 4 +Phenanthrene 2,2',4,4',5,5'-Hexachlorobiphenyl 0.041420121381009554 4 +Anthracene 2,2',4,4',5,5'-Hexachlorobiphenyl 0.042613612317231646 4 +Acenaphthene 2,2',4,4',5,5'-Hexachlorobiphenyl 0.029393679758551946 3 +Fluoranthene 2,2',4,4',5,5'-Hexachlorobiphenyl 0.04811246504064735 3 +Pyrene 2,2',4,4',5,5'-Hexachlorobiphenyl 0.04732570620201412 3 +para-Terphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.10274687242799874 5 +Benzo[b]naphtho[2,1-d]thiophene 2,2',4,4',5,5'-Hexachlorobiphenyl 0.09341229835040049 5 +2,3-Benzofluorene 2,2',4,4',5,5'-Hexachlorobiphenyl 0.010110623520473748 4 +Benzofluoranthene 2,2',4,4',5,5'-Hexachlorobiphenyl 0.03321761366048539 2 +Benzo(k)fluoranthene 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0653118645334043 3 +Indeno[1,2,3-cd]pyrene 2,2',4,4',5,5'-Hexachlorobiphenyl 0.06139734009106189 4 +Dibenzanthracene 2,2',4,4',5,5'-Hexachlorobiphenyl 0.07301952711955365 3 +Benzophenone 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0009878996634264578 3 +4-Methylbenzophenone 2,2',4,4',5,5'-Hexachlorobiphenyl 0.004403262101749288 2 +2,4,6-Tribromophenol 2,2',4,4',5,5'-Hexachlorobiphenyl 0.20337813822351672 19 +2,6-Dichloro-4-nitroaniline 2,2',4,4',5,5'-Hexachlorobiphenyl 0.062487592063926845 7 +1-Methylphenanthrene 2,2',4,4',5,5'-Hexachlorobiphenyl 0.028771168011141067 7 +Triclosan 2,2',4,4',5,5'-Hexachlorobiphenyl 0.015465395953026848 21 +Drometrizole 2,2',4,4',5,5'-Hexachlorobiphenyl 0.01581018989307706 2 +Enzacamene 2,2',4,4',5,5'-Hexachlorobiphenyl 0.04422247933369976 4 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol 2,2',4,4',5,5'-Hexachlorobiphenyl 0.006145335906713064 2 +1,2,7,9-Tetrachlorodibenzofuran 2,2',4,4',5,5'-Hexachlorobiphenyl 0.01451214386542539 13 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.010243645495523352 25 +2,4,6-Trichlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.005615796079540945 7 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.014297193271004864 21 +Mirex 2,2',4,4',5,5'-Hexachlorobiphenyl 0.018905731792470102 15 +beta-Hexachlorocyclohexane 2,2',4,4',5,5'-Hexachlorobiphenyl 4.3902343314059955e-05 1 +Lindane 2,2',4,4',5,5'-Hexachlorobiphenyl 3.7991636668968735e-05 1 +epsilon-Hexachlorocyclohexane 2,2',4,4',5,5'-Hexachlorobiphenyl 0.00017714672209434532 2 +Pentachlorobenzene 2,2',4,4',5,5'-Hexachlorobiphenyl 0.040558226875602135 10 +Hexachlorobenzene 2,2',4,4',5,5'-Hexachlorobiphenyl 0.01661349773248836 15 +2,4'-Dichlorodiphenyldichloroethylene 2,2',4,4',5,5'-Hexachlorobiphenyl 0.003293607520865014 9 +2,4'-Dichlorodiphenyldichloroethane 2,2',4,4',5,5'-Hexachlorobiphenyl 0.004503355103238155 3 +2,4'-Dichlorodiphenyltrichloroethane 2,2',4,4',5,5'-Hexachlorobiphenyl 0.057944033722228734 31 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,2',4,4',5,5'-Hexachlorobiphenyl 0.02524228832401061 18 +2,4,4'-Trichlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0030293712484971373 6 +2,2',4,5,5'-Pentachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0035687881361678017 10 +2,3',4,4',5-Pentachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.004599898597343026 7 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.006444744223256808 18 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 1.0 118 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.013711494889810213 32 +2,2',5,5'-Tetrachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0032851524642738823 9 +2,3',4,6-Tetrachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.004424030124141476 11 +2,3',5',6-Tetrachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0022943862003299295 7 +2,2',3,4',5-Pentachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0038591714569741415 12 +2,3,3',4,5-Pentachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.004153855262614049 8 +3,3',4,5,5'-Pentachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.004464531770457191 8 +2,3',4,4',5',6-Hexachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.009747819129256107 21 +2,3,3',4,5,6-Hexachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.008249414943637302 20 +2,3,3',4',5',6-Hexachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.009993029687604094 22 +2,3,3',4',5,6-Hexachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.008250438021594676 15 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.014408238131069824 29 +cis-Prallethrin 2,2',4,4',5,5'-Hexachlorobiphenyl 0.016570048288067095 11 +trans-Prallethrin 2,2',4,4',5,5'-Hexachlorobiphenyl 0.012598117223228159 6 +trans-Resmethrin 2,2',4,4',5,5'-Hexachlorobiphenyl 0.035407316544381014 25 +cis-Tetramethrin 2,2',4,4',5,5'-Hexachlorobiphenyl 0.011390403053609726 7 +trans-Tetramethrin 2,2',4,4',5,5'-Hexachlorobiphenyl 0.007671938772299916 5 +Bifenthrin 2,2',4,4',5,5'-Hexachlorobiphenyl 0.008317392628536256 4 +Fenpropathrin 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0018262734961563218 1 +cis-Phenothrin 2,2',4,4',5,5'-Hexachlorobiphenyl 0.05362317674347167 17 +trans-Phenothrin 2,2',4,4',5,5'-Hexachlorobiphenyl 0.055637528657780405 18 +trans-Cyphenothrin 2,2',4,4',5,5'-Hexachlorobiphenyl 8.544392729526483e-05 1 +Deltamethrin 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0012048260401045514 2 +Chlorpyrifos oxon 2,2',4,4',5,5'-Hexachlorobiphenyl 0.10394902139677997 20 +Transfluthrin 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0034393875528529873 5 +cis-Permethrin 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0007810244598898537 2 +trans-Permethrin 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0009490675482231752 2 +cis-Allethrin 2,2',4,4',5,5'-Hexachlorobiphenyl 0.02254703150653595 17 +trans-Allethrin 2,2',4,4',5,5'-Hexachlorobiphenyl 0.004544341027710966 7 +cis-Cypermethrin_isomer1 2,2',4,4',5,5'-Hexachlorobiphenyl 0.003083710444638721 6 +trans-Cypermethrin_isomer1 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0070783174622781895 2 +cis-Cypermethrin_isomer2 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0037440745208052895 7 +trans-Cypermethrin_isomer2 2,2',4,4',5,5'-Hexachlorobiphenyl 0.006725812937401902 11 +cis-Cyfluthrin_isomer1 2,2',4,4',5,5'-Hexachlorobiphenyl 0.00253623645644178 4 +trans-Cyfluthrin_isomer1 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0009332022606898163 2 +cis-Cyfluthrin_isomer2 2,2',4,4',5,5'-Hexachlorobiphenyl 0.001375503454367576 3 +trans-Cyfluthrin_Isomer2 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0007722778329138658 2 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,2',4,4',5,5'-Hexachlorobiphenyl 0.02505382806957085 23 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,2',4,4',5,5'-Hexachlorobiphenyl 0.07259426297081495 31 +Estragole 2,2',4,4',5,5'-Hexachlorobiphenyl 0.04950556355527556 5 +Benzyl benzoate 2,2',4,4',5,5'-Hexachlorobiphenyl 0.018630768924663473 2 +Benzyl cinnamate 2,2',4,4',5,5'-Hexachlorobiphenyl 0.03489598752448985 2 +Camphor 2,2',4,4',5,5'-Hexachlorobiphenyl 0.03874254570256041 4 +Eucalyptol 2,2',4,4',5,5'-Hexachlorobiphenyl 0.04572527642842376 3 +Limonene 2,2',4,4',5,5'-Hexachlorobiphenyl 0.12410274387160589 4 +Isomethyl-alpha-ionone 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0026085367531235803 1 +delta-Iraldeine 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0005863564378650098 1 +Safrole 2,2',4,4',5,5'-Hexachlorobiphenyl 0.004475266007985015 3 +Cashmeran 2,2',4,4',5,5'-Hexachlorobiphenyl 0.07971916446514556 2 +Celestolide 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0032892217073651935 1 +Iprovalicarb isomer 2 2,2',4,4',5,5'-Hexachlorobiphenyl 0.04773131000266582 11 +Propham 2,2',4,4',5,5'-Hexachlorobiphenyl 0.016136412006411936 2 +Pyraclostrobin 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0023398715198902687 3 +Isoprocarb 2,2',4,4',5,5'-Hexachlorobiphenyl 0.10604122756839224 3 +Linuron 2,2',4,4',5,5'-Hexachlorobiphenyl 0.008922076603808959 16 +Metobromuron 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0011300410175280353 9 +Monolinuron 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0014770807946401826 5 +Benzoximate 2,2',4,4',5,5'-Hexachlorobiphenyl 0.00027683606708356736 2 +Boscalid 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0027705954199799495 7 +Myclobutanil 2,2',4,4',5,5'-Hexachlorobiphenyl 0.031222762842416714 3 +Oxadixyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.01551951347660607 1 +Terbumeton 2,2',4,4',5,5'-Hexachlorobiphenyl 0.002502937744957565 2 +Rotenone 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0007319350158746077 3 +Enilconazole 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0005270119392198691 4 +Acibenzolar-S-methyl 2,2',4,4',5,5'-Hexachlorobiphenyl 0.004160508007713025 2 +Bupirimate 2,2',4,4',5,5'-Hexachlorobiphenyl 0.08080468626921994 3 +Buprofezin 2,2',4,4',5,5'-Hexachlorobiphenyl 0.00025988672930554003 1 +Ethofumesate 2,2',4,4',5,5'-Hexachlorobiphenyl 0.0663460024179697 3 +Fenamidone 2,2',4,4',5,5'-Hexachlorobiphenyl 0.15068343708487614 5 +Perylene 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0014636617538366383 2 +Phenanthrene 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0024710004403069264 2 +Anthracene 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.004717500425204223 3 +Acenaphthene 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0001960607138910452 1 +Fluoranthene 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0007611473807255395 1 +Pyrene 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.000627899679455808 1 +para-Terphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.007619242445467781 4 +Benzo[b]naphtho[2,1-d]thiophene 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.05178589866577296 5 +2,3-Benzofluorene 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0033992209805327723 3 +Benzofluoranthene 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.007119975030319096 4 +Benzo(k)fluoranthene 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.00248459246193105 3 +Indeno[1,2,3-cd]pyrene 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0006509986828794137 1 +Dibenzanthracene 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0029970884948745907 2 +Benzophenone 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.006104828377873458 4 +4-Methylbenzophenone 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.009167736189038576 4 +2,4,6-Tribromophenol 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.04188242300260232 16 +2,6-Dichloro-4-nitroaniline 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.02826512654930173 9 +1-Methylphenanthrene 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.005745346303961563 4 +Triclosan 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.4611869659901674 18 +Drometrizole 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.05418773078955093 3 +Enzacamene 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.014277779359114933 8 +1,2,7,9-Tetrachlorodibenzofuran 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.04605972588270846 13 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.9753498863020421 84 +2,4,6-Trichlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.5805879448992385 12 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.6140346125285668 57 +Mirex 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.007011477479210658 14 +beta-Hexachlorocyclohexane 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0006359860618165683 2 +Pentachlorobenzene 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.5608913901302097 21 +Hexachlorobenzene 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.7467419102049166 24 +2,4'-Dichlorodiphenyldichloroethylene 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.7641798373838772 21 +2,4'-Dichlorodiphenyldichloroethane 2,2',3,4,4',5,5'-Heptachlorobiphenyl 9.151970464457896e-05 1 +2,4'-Dichlorodiphenyltrichloroethane 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0027147453828233383 9 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.07730435152682306 15 +2,4,4'-Trichlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.5660815511299122 10 +2,2',4,5,5'-Pentachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.8722428914575099 35 +2,3',4,4',5-Pentachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.8320800417423494 26 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.9352755899262079 59 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.013711494889810213 32 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 1.0 113 +2,2',5,5'-Tetrachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.7611844227913049 22 +2,3',4,6-Tetrachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.7347899407024437 19 +2,3',5',6-Tetrachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.7708539655987829 18 +2,2',3,4',5-Pentachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.8651091150398091 37 +2,3,3',4,5-Pentachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.845550902643604 27 +3,3',4,5,5'-Pentachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.8352306127688458 26 +2,3',4,4',5',6-Hexachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.9249897820680306 61 +2,3,3',4,5,6-Hexachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.9222123448774304 58 +2,3,3',4',5',6-Hexachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.9235982049903578 61 +2,3,3',4',5,6-Hexachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.8969912622071751 43 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.976208506909709 92 +cis-Prallethrin 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0060401317768678684 9 +trans-Prallethrin 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.03672905727843496 7 +trans-Resmethrin 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.019067975355701296 21 +cis-Tetramethrin 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0020759193435894753 4 +cis-Phenothrin 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.03923566501409712 20 +trans-Phenothrin 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.033609960140729624 17 +trans-Cyphenothrin 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.00606200745234444 2 +Deltamethrin 2,2',3,4,4',5,5'-Heptachlorobiphenyl 8.349157706217078e-05 1 +Chlorpyrifos oxon 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.2596229178762735 23 +Transfluthrin 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0014869043062233005 1 +cis-Permethrin 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0018447127680138705 2 +trans-Permethrin 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.001910754651025184 2 +cis-Allethrin 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.009336236988763902 11 +trans-Allethrin 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.004758621353001777 6 +cis-Cypermethrin_isomer1 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0008847822750449954 3 +trans-Cypermethrin_isomer1 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0034514891132074476 5 +cis-Cypermethrin_isomer2 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0001303172735779344 1 +trans-Cypermethrin_isomer2 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.00645822093050123 9 +cis-Cyfluthrin_isomer1 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.017428736453765355 4 +trans-Cyfluthrin_isomer1 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.015505363506760825 2 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.07253467161555568 37 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.06495039281321137 45 +Estragole 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.11923273736056167 6 +Benzyl cinnamate 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0006618505531315114 1 +Camphor 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0017448006266173465 1 +Eucalyptol 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.022466445239510684 3 +Coumarin 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0070232867321935325 2 +Limonene 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.02203114739569096 5 +delta-Iraldeine 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.007728647144635443 4 +Safrole 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.1017665223346488 7 +Cashmeran 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.029032798749006508 6 +Phantolide 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.00195657145890539 1 +Iprovalicarb isomer 2 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.036579891522938335 10 +Propoxur 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0007583505199632853 1 +Pyraclostrobin 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.001302688567500359 1 +Thiobencarb 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.01413713943865387 3 +Isoprocarb 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.023377269888168975 3 +Linuron 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.028779674544305 12 +Metobromuron 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.004928117013561577 9 +Monolinuron 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.02787377874606952 4 +Benalaxyl 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0008979617719859008 1 +Benzoximate 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0015111663311204334 2 +Boscalid 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.01977478686567503 5 +Myclobutanil 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.007315438328449783 3 +Picoxystrobin 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.019810192271744353 2 +Terbumeton 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.001929805382808392 2 +Rotenone 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0006136710655687963 5 +Enilconazole 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0029792101611572906 4 +Bupirimate 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0002323416281407549 1 +Buprofezin 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.00015680051055230344 1 +Ethofumesate 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.0008061383383091081 1 +Fenamidone 2,2',3,4,4',5,5'-Heptachlorobiphenyl 0.004534614144447201 6 +Perylene 2,2',5,5'-Tetrachlorobiphenyl 0.00042116604751712907 1 +Anthracene 2,2',5,5'-Tetrachlorobiphenyl 0.00037127522110353355 1 +para-Terphenyl 2,2',5,5'-Tetrachlorobiphenyl 0.0013128561678728988 2 +Benzo[b]naphtho[2,1-d]thiophene 2,2',5,5'-Tetrachlorobiphenyl 0.07952786275014005 6 +2,3-Benzofluorene 2,2',5,5'-Tetrachlorobiphenyl 0.0004437968657145823 1 +Benzofluoranthene 2,2',5,5'-Tetrachlorobiphenyl 0.0011881114754184777 2 +Benzo(k)fluoranthene 2,2',5,5'-Tetrachlorobiphenyl 0.00041167020836161344 1 +Indeno[1,2,3-cd]pyrene 2,2',5,5'-Tetrachlorobiphenyl 0.0015802691971698287 1 +Dibenzanthracene 2,2',5,5'-Tetrachlorobiphenyl 0.0009272063278179762 1 +Benzophenone 2,2',5,5'-Tetrachlorobiphenyl 0.0023158380883554525 3 +4-Methylbenzophenone 2,2',5,5'-Tetrachlorobiphenyl 0.005418703121131172 4 +2,4,6-Tribromophenol 2,2',5,5'-Tetrachlorobiphenyl 0.02751283652196366 8 +2,6-Dichloro-4-nitroaniline 2,2',5,5'-Tetrachlorobiphenyl 0.01033772279883704 8 +1-Methylphenanthrene 2,2',5,5'-Tetrachlorobiphenyl 0.0006877083296611498 2 +Triclosan 2,2',5,5'-Tetrachlorobiphenyl 0.691269802377358 21 +Drometrizole 2,2',5,5'-Tetrachlorobiphenyl 0.0632724978319471 3 +Enzacamene 2,2',5,5'-Tetrachlorobiphenyl 0.016915317111240488 6 +1,2,7,9-Tetrachlorodibenzofuran 2,2',5,5'-Tetrachlorobiphenyl 0.057237522826139586 11 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 0.7309513871970654 20 +2,4,6-Trichlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 0.8624927638667467 22 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 0.42325943102048 19 +Mirex 2,2',5,5'-Tetrachlorobiphenyl 0.004746231566342102 6 +beta-Hexachlorocyclohexane 2,2',5,5'-Tetrachlorobiphenyl 0.0005852060149617447 3 +Pentachlorobenzene 2,2',5,5'-Tetrachlorobiphenyl 0.6146755333423075 20 +Hexachlorobenzene 2,2',5,5'-Tetrachlorobiphenyl 0.7123672325231798 15 +2,4'-Dichlorodiphenyldichloroethylene 2,2',5,5'-Tetrachlorobiphenyl 0.9037640688926135 28 +2,4'-Dichlorodiphenyldichloroethane 2,2',5,5'-Tetrachlorobiphenyl 0.00034216183961345364 1 +2,4'-Dichlorodiphenyltrichloroethane 2,2',5,5'-Tetrachlorobiphenyl 0.027489142564690847 8 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,2',5,5'-Tetrachlorobiphenyl 0.12380851133710481 7 +2,4,4'-Trichlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 0.8299641128943893 19 +2,2',4,5,5'-Pentachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 0.9452605960535461 39 +2,3',4,4',5-Pentachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 0.8557982561458889 29 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 0.8509696328357519 24 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 0.0032851524642738823 9 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 0.7611844227913049 22 +2,2',5,5'-Tetrachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 1.0 62 +2,3',4,6-Tetrachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 0.9279241954333056 47 +2,3',5',6-Tetrachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 0.9595885524408313 43 +2,2',3,4',5-Pentachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 0.9519149539452869 39 +2,3,3',4,5-Pentachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 0.8662466869923112 28 +3,3',4,5,5'-Pentachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 0.8454795266418706 27 +2,3',4,4',5',6-Hexachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 0.7986395397742367 22 +2,3,3',4,5,6-Hexachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 0.7968496509294918 30 +2,3,3',4',5',6-Hexachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 0.7895128597342054 24 +2,3,3',4',5,6-Hexachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 0.7783516842422964 15 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,2',5,5'-Tetrachlorobiphenyl 0.6903330009006515 20 +cis-Prallethrin 2,2',5,5'-Tetrachlorobiphenyl 0.04397318119980953 20 +trans-Prallethrin 2,2',5,5'-Tetrachlorobiphenyl 0.008261710621601874 14 +trans-Resmethrin 2,2',5,5'-Tetrachlorobiphenyl 0.015267347768118998 11 +cis-Tetramethrin 2,2',5,5'-Tetrachlorobiphenyl 0.03434572301144769 5 +trans-Tetramethrin 2,2',5,5'-Tetrachlorobiphenyl 0.03589167662570932 7 +Bifenthrin 2,2',5,5'-Tetrachlorobiphenyl 0.0005628124979935698 1 +cis-Phenothrin 2,2',5,5'-Tetrachlorobiphenyl 0.04163210299478921 14 +trans-Phenothrin 2,2',5,5'-Tetrachlorobiphenyl 0.038243501985631256 14 +Chlorpyrifos oxon 2,2',5,5'-Tetrachlorobiphenyl 0.05470919403084141 15 +Transfluthrin 2,2',5,5'-Tetrachlorobiphenyl 0.0010779182776093825 2 +cis-Permethrin 2,2',5,5'-Tetrachlorobiphenyl 0.04160498706143725 4 +trans-Permethrin 2,2',5,5'-Tetrachlorobiphenyl 0.040281073542247456 4 +cis-Allethrin 2,2',5,5'-Tetrachlorobiphenyl 0.04324432572790199 16 +trans-Allethrin 2,2',5,5'-Tetrachlorobiphenyl 0.014609797773140152 10 +cis-Cypermethrin_isomer1 2,2',5,5'-Tetrachlorobiphenyl 0.0009772844983703516 2 +trans-Cypermethrin_isomer1 2,2',5,5'-Tetrachlorobiphenyl 0.002601887146768074 5 +cis-Cypermethrin_isomer2 2,2',5,5'-Tetrachlorobiphenyl 0.001601039807308576 6 +trans-Cypermethrin_isomer2 2,2',5,5'-Tetrachlorobiphenyl 0.003701526252007989 6 +cis-Cyfluthrin_isomer1 2,2',5,5'-Tetrachlorobiphenyl 0.001104440279881497 3 +trans-Cyfluthrin_isomer1 2,2',5,5'-Tetrachlorobiphenyl 0.0004008809315960976 1 +cis-Cyfluthrin_isomer2 2,2',5,5'-Tetrachlorobiphenyl 0.0009519261875319616 1 +trans-Cyfluthrin_Isomer2 2,2',5,5'-Tetrachlorobiphenyl 0.0007032371569770416 3 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,2',5,5'-Tetrachlorobiphenyl 0.07462912254091043 14 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,2',5,5'-Tetrachlorobiphenyl 0.04867744180824613 14 +Estragole 2,2',5,5'-Tetrachlorobiphenyl 0.13533567773045405 5 +Benzyl benzoate 2,2',5,5'-Tetrachlorobiphenyl 0.0002008400310938734 1 +Benzyl cinnamate 2,2',5,5'-Tetrachlorobiphenyl 0.0019800526919533192 1 +Camphor 2,2',5,5'-Tetrachlorobiphenyl 0.003063978855995587 1 +Eucalyptol 2,2',5,5'-Tetrachlorobiphenyl 0.020467404444902 2 +Limonene 2,2',5,5'-Tetrachlorobiphenyl 0.013065675403132656 4 +delta-Iraldeine 2,2',5,5'-Tetrachlorobiphenyl 0.0019882810285677386 3 +Safrole 2,2',5,5'-Tetrachlorobiphenyl 0.06550497678945129 5 +Cashmeran 2,2',5,5'-Tetrachlorobiphenyl 0.04206115431474483 5 +Phantolide 2,2',5,5'-Tetrachlorobiphenyl 0.0012362152392252823 1 +Iprovalicarb isomer 2 2,2',5,5'-Tetrachlorobiphenyl 0.013765578651878779 10 +Propoxur 2,2',5,5'-Tetrachlorobiphenyl 0.00012806780891039157 1 +Thiobencarb 2,2',5,5'-Tetrachlorobiphenyl 0.022107291984304726 4 +Isoprocarb 2,2',5,5'-Tetrachlorobiphenyl 0.03524584936001017 3 +Linuron 2,2',5,5'-Tetrachlorobiphenyl 0.02842282944191421 18 +Metobromuron 2,2',5,5'-Tetrachlorobiphenyl 0.02251519817276072 8 +Monolinuron 2,2',5,5'-Tetrachlorobiphenyl 0.013411921343990739 4 +Benalaxyl 2,2',5,5'-Tetrachlorobiphenyl 0.0017129146483228432 2 +Benzoximate 2,2',5,5'-Tetrachlorobiphenyl 0.008610557703666215 8 +Boscalid 2,2',5,5'-Tetrachlorobiphenyl 0.04973993620269476 7 +Myclobutanil 2,2',5,5'-Tetrachlorobiphenyl 0.007494822436846223 5 +Oxadixyl 2,2',5,5'-Tetrachlorobiphenyl 0.002382208071674563 3 +Picoxystrobin 2,2',5,5'-Tetrachlorobiphenyl 0.023916454345042 5 +Terbumeton 2,2',5,5'-Tetrachlorobiphenyl 0.0015257921311260967 2 +Rotenone 2,2',5,5'-Tetrachlorobiphenyl 0.0011418381248196302 4 +Enilconazole 2,2',5,5'-Tetrachlorobiphenyl 0.010065682323320349 9 +Bupirimate 2,2',5,5'-Tetrachlorobiphenyl 0.0005450513313345102 1 +Buprofezin 2,2',5,5'-Tetrachlorobiphenyl 0.0004624734892415036 2 +Carboxin 2,2',5,5'-Tetrachlorobiphenyl 0.0004999688427652801 3 +Ethofumesate 2,2',5,5'-Tetrachlorobiphenyl 0.007959497486693518 5 +Fenamidone 2,2',5,5'-Tetrachlorobiphenyl 0.0005040922793645043 2 +Benzo[b]naphtho[2,1-d]thiophene 2,3',4,6-Tetrachlorobiphenyl 0.05734501542590264 7 +Indeno[1,2,3-cd]pyrene 2,3',4,6-Tetrachlorobiphenyl 0.0020795344733281537 1 +Benzophenone 2,3',4,6-Tetrachlorobiphenyl 0.00028019714776983 1 +4-Methylbenzophenone 2,3',4,6-Tetrachlorobiphenyl 0.0012896138629281484 2 +2,4,6-Tribromophenol 2,3',4,6-Tetrachlorobiphenyl 0.03715096409552081 9 +2,6-Dichloro-4-nitroaniline 2,3',4,6-Tetrachlorobiphenyl 0.004733709428191487 7 +Triclosan 2,3',4,6-Tetrachlorobiphenyl 0.6551069601027353 22 +Drometrizole 2,3',4,6-Tetrachlorobiphenyl 0.06863772616315628 2 +Enzacamene 2,3',4,6-Tetrachlorobiphenyl 0.007082691250462914 4 +1,2,7,9-Tetrachlorodibenzofuran 2,3',4,6-Tetrachlorobiphenyl 0.044415446445729166 9 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 0.6537589703657494 17 +2,4,6-Trichlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 0.8894127375159064 23 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 0.42457806322407404 16 +Mirex 2,3',4,6-Tetrachlorobiphenyl 0.005225031648100124 8 +beta-Hexachlorocyclohexane 2,3',4,6-Tetrachlorobiphenyl 0.0005592134094322749 2 +Pentachlorobenzene 2,3',4,6-Tetrachlorobiphenyl 0.51426599849222 20 +Hexachlorobenzene 2,3',4,6-Tetrachlorobiphenyl 0.5584717533887184 14 +2,4'-Dichlorodiphenyldichloroethylene 2,3',4,6-Tetrachlorobiphenyl 0.9623411842033343 27 +2,4'-Dichlorodiphenyldichloroethane 2,3',4,6-Tetrachlorobiphenyl 0.00046124924010044755 1 +2,4'-Dichlorodiphenyltrichloroethane 2,3',4,6-Tetrachlorobiphenyl 0.029991809581934196 5 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,3',4,6-Tetrachlorobiphenyl 0.03462939270801364 8 +2,4,4'-Trichlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 0.8868502320490921 20 +2,2',4,5,5'-Pentachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 0.9006081514741661 34 +2,3',4,4',5-Pentachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 0.9232250695522012 26 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 0.8349855732585967 19 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 0.004424030124141476 11 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 0.7347899407024437 19 +2,2',5,5'-Tetrachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 0.9279241954333056 47 +2,3',4,6-Tetrachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 1.0 53 +2,3',5',6-Tetrachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 0.9844406002275765 39 +2,2',3,4',5-Pentachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 0.8773054869498866 34 +2,3,3',4,5-Pentachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 0.9252046507005522 26 +3,3',4,5,5'-Pentachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 0.9175259531684926 25 +2,3',4,4',5',6-Hexachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 0.8273839121694083 19 +2,3,3',4,5,6-Hexachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 0.8379070905378911 27 +2,3,3',4',5',6-Hexachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 0.823431037562804 21 +2,3,3',4',5,6-Hexachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 0.8322080094290027 13 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,3',4,6-Tetrachlorobiphenyl 0.7178162220798506 17 +cis-Prallethrin 2,3',4,6-Tetrachlorobiphenyl 0.05452856098139117 15 +trans-Prallethrin 2,3',4,6-Tetrachlorobiphenyl 0.00795429575939903 10 +trans-Resmethrin 2,3',4,6-Tetrachlorobiphenyl 0.0166494644827081 7 +cis-Tetramethrin 2,3',4,6-Tetrachlorobiphenyl 0.04737074997446784 5 +trans-Tetramethrin 2,3',4,6-Tetrachlorobiphenyl 0.048132178813309556 6 +Bifenthrin 2,3',4,6-Tetrachlorobiphenyl 0.0005615463490005897 1 +cis-Phenothrin 2,3',4,6-Tetrachlorobiphenyl 0.04987781487101255 13 +trans-Phenothrin 2,3',4,6-Tetrachlorobiphenyl 0.0454282409943878 12 +Chlorpyrifos oxon 2,3',4,6-Tetrachlorobiphenyl 0.05782798242454511 12 +Transfluthrin 2,3',4,6-Tetrachlorobiphenyl 0.0004303973461900819 2 +cis-Permethrin 2,3',4,6-Tetrachlorobiphenyl 0.05007966410072825 3 +trans-Permethrin 2,3',4,6-Tetrachlorobiphenyl 0.04851043875218641 3 +cis-Allethrin 2,3',4,6-Tetrachlorobiphenyl 0.050500587366503376 15 +trans-Allethrin 2,3',4,6-Tetrachlorobiphenyl 0.010358161317682418 9 +cis-Cypermethrin_isomer1 2,3',4,6-Tetrachlorobiphenyl 0.0011733633862205809 2 +trans-Cypermethrin_isomer1 2,3',4,6-Tetrachlorobiphenyl 0.0031834682531052694 5 +cis-Cypermethrin_isomer2 2,3',4,6-Tetrachlorobiphenyl 0.0015872429619821517 4 +trans-Cypermethrin_isomer2 2,3',4,6-Tetrachlorobiphenyl 0.003405585372489312 3 +cis-Cyfluthrin_isomer1 2,3',4,6-Tetrachlorobiphenyl 0.0006025013533831203 1 +trans-Cyfluthrin_isomer1 2,3',4,6-Tetrachlorobiphenyl 0.0005495741893169517 1 +cis-Cyfluthrin_isomer2 2,3',4,6-Tetrachlorobiphenyl 0.0014019456316427092 2 +trans-Cyfluthrin_Isomer2 2,3',4,6-Tetrachlorobiphenyl 0.0005748551931079619 2 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,3',4,6-Tetrachlorobiphenyl 0.03735099391664553 13 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,3',4,6-Tetrachlorobiphenyl 0.03391024813090513 13 +Estragole 2,3',4,6-Tetrachlorobiphenyl 0.03389042322507666 3 +Benzyl cinnamate 2,3',4,6-Tetrachlorobiphenyl 0.0004454620339514838 1 +Camphor 2,3',4,6-Tetrachlorobiphenyl 0.003980208021195393 1 +Eucalyptol 2,3',4,6-Tetrachlorobiphenyl 0.00457262721337809 1 +Limonene 2,3',4,6-Tetrachlorobiphenyl 0.0027717033690489007 2 +delta-Iraldeine 2,3',4,6-Tetrachlorobiphenyl 0.00030196763288807863 1 +Safrole 2,3',4,6-Tetrachlorobiphenyl 0.023573077299828236 4 +Cashmeran 2,3',4,6-Tetrachlorobiphenyl 0.010367233440568249 3 +Phantolide 2,3',4,6-Tetrachlorobiphenyl 0.00029051899551840743 1 +Iprovalicarb isomer 2 2,3',4,6-Tetrachlorobiphenyl 0.01601012575908806 8 +Thiobencarb 2,3',4,6-Tetrachlorobiphenyl 0.00623299893557882 4 +Isoprocarb 2,3',4,6-Tetrachlorobiphenyl 0.04217049655135773 4 +Linuron 2,3',4,6-Tetrachlorobiphenyl 0.03224080681903614 17 +Metobromuron 2,3',4,6-Tetrachlorobiphenyl 0.026953594820054216 7 +Monolinuron 2,3',4,6-Tetrachlorobiphenyl 0.014040328275677446 4 +Pirimicarb 2,3',4,6-Tetrachlorobiphenyl 0.001241461819593499 1 +Benalaxyl 2,3',4,6-Tetrachlorobiphenyl 0.0013758037282516028 2 +Benzoximate 2,3',4,6-Tetrachlorobiphenyl 0.01108356448697125 6 +Boscalid 2,3',4,6-Tetrachlorobiphenyl 0.020483912370552228 8 +Myclobutanil 2,3',4,6-Tetrachlorobiphenyl 0.007599120501794586 3 +Oxadixyl 2,3',4,6-Tetrachlorobiphenyl 0.0004251471175286938 1 +Picoxystrobin 2,3',4,6-Tetrachlorobiphenyl 0.014364818172697432 4 +Terbumeton 2,3',4,6-Tetrachlorobiphenyl 0.0005247753507303723 2 +Rotenone 2,3',4,6-Tetrachlorobiphenyl 0.0012457425836655796 3 +Enilconazole 2,3',4,6-Tetrachlorobiphenyl 0.0060161446391237584 9 +Bupirimate 2,3',4,6-Tetrachlorobiphenyl 0.0018633733723772024 2 +Ethofumesate 2,3',4,6-Tetrachlorobiphenyl 0.012907605412617965 6 +Fenamidone 2,3',4,6-Tetrachlorobiphenyl 0.0006132574916066991 2 +Benzo[b]naphtho[2,1-d]thiophene 2,3',5',6-Tetrachlorobiphenyl 0.06003848982907359 6 +Indeno[1,2,3-cd]pyrene 2,3',5',6-Tetrachlorobiphenyl 0.000985679668989835 1 +Benzophenone 2,3',5',6-Tetrachlorobiphenyl 0.00047700690869775477 1 +4-Methylbenzophenone 2,3',5',6-Tetrachlorobiphenyl 0.0020859057659371426 2 +2,4,6-Tribromophenol 2,3',5',6-Tetrachlorobiphenyl 0.032758698621583586 6 +2,6-Dichloro-4-nitroaniline 2,3',5',6-Tetrachlorobiphenyl 0.0030732405527375555 4 +Triclosan 2,3',5',6-Tetrachlorobiphenyl 0.6765734325084884 18 +Drometrizole 2,3',5',6-Tetrachlorobiphenyl 0.06506945153043436 2 +Enzacamene 2,3',5',6-Tetrachlorobiphenyl 0.008747440913140433 4 +1,2,7,9-Tetrachlorodibenzofuran 2,3',5',6-Tetrachlorobiphenyl 0.044693975211727056 6 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 0.698482541284872 16 +2,4,6-Trichlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 0.9040960082113918 18 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 0.4429954455313881 17 +Mirex 2,3',5',6-Tetrachlorobiphenyl 0.004096009534150997 6 +beta-Hexachlorocyclohexane 2,3',5',6-Tetrachlorobiphenyl 0.0004311988615687551 1 +Pentachlorobenzene 2,3',5',6-Tetrachlorobiphenyl 0.5376356579035267 18 +Hexachlorobenzene 2,3',5',6-Tetrachlorobiphenyl 0.6022556710271049 14 +2,4'-Dichlorodiphenyldichloroethylene 2,3',5',6-Tetrachlorobiphenyl 0.974893212632008 25 +2,4'-Dichlorodiphenyldichloroethane 2,3',5',6-Tetrachlorobiphenyl 0.00044951070983905345 1 +2,4'-Dichlorodiphenyltrichloroethane 2,3',5',6-Tetrachlorobiphenyl 0.015810578725966234 6 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,3',5',6-Tetrachlorobiphenyl 0.0526612267738756 7 +2,4,4'-Trichlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 0.8950994346329642 16 +2,2',4,5,5'-Pentachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 0.9363815191286398 29 +2,3',4,4',5-Pentachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 0.9356852340951736 26 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 0.8687617879906963 20 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 0.0022943862003299295 7 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 0.7708539655987829 18 +2,2',5,5'-Tetrachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 0.9595885524408313 43 +2,3',4,6-Tetrachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 0.9844406002275765 39 +2,3',5',6-Tetrachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 0.9999999999999994 43 +2,2',3,4',5-Pentachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 0.9176884117968882 29 +2,3,3',4,5-Pentachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 0.9394653832274841 25 +3,3',4,5,5'-Pentachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 0.9281425708906242 24 +2,3',4,4',5',6-Hexachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 0.8511102212162124 19 +2,3,3',4,5,6-Hexachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 0.8588885971807211 25 +2,3,3',4',5',6-Hexachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 0.8459652964447236 21 +2,3,3',4',5,6-Hexachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 0.8522206009934189 13 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,3',5',6-Tetrachlorobiphenyl 0.7416670622859031 17 +cis-Prallethrin 2,3',5',6-Tetrachlorobiphenyl 0.046432784557072095 14 +trans-Prallethrin 2,3',5',6-Tetrachlorobiphenyl 0.006764666981149781 9 +trans-Resmethrin 2,3',5',6-Tetrachlorobiphenyl 0.015226082499855931 5 +cis-Tetramethrin 2,3',5',6-Tetrachlorobiphenyl 0.040865069323637156 5 +trans-Tetramethrin 2,3',5',6-Tetrachlorobiphenyl 0.04250892916116957 6 +Bifenthrin 2,3',5',6-Tetrachlorobiphenyl 0.0004771498134388796 1 +cis-Phenothrin 2,3',5',6-Tetrachlorobiphenyl 0.04304849308855859 10 +trans-Phenothrin 2,3',5',6-Tetrachlorobiphenyl 0.03915960291382253 10 +Chlorpyrifos oxon 2,3',5',6-Tetrachlorobiphenyl 0.05680709769080897 9 +Transfluthrin 2,3',5',6-Tetrachlorobiphenyl 0.00037585713422570054 1 +cis-Permethrin 2,3',5',6-Tetrachlorobiphenyl 0.04844290287391145 3 +trans-Permethrin 2,3',5',6-Tetrachlorobiphenyl 0.04680365134770825 3 +cis-Allethrin 2,3',5',6-Tetrachlorobiphenyl 0.045366902099611146 10 +trans-Allethrin 2,3',5',6-Tetrachlorobiphenyl 0.0074035261027885265 7 +cis-Cypermethrin_isomer1 2,3',5',6-Tetrachlorobiphenyl 0.0011338683524547252 2 +trans-Cypermethrin_isomer1 2,3',5',6-Tetrachlorobiphenyl 0.0014012176095961725 3 +cis-Cypermethrin_isomer2 2,3',5',6-Tetrachlorobiphenyl 0.0015051019236199217 4 +trans-Cypermethrin_isomer2 2,3',5',6-Tetrachlorobiphenyl 0.0031796058073165945 3 +cis-Cyfluthrin_isomer2 2,3',5',6-Tetrachlorobiphenyl 0.001117296525683451 1 +trans-Cyfluthrin_Isomer2 2,3',5',6-Tetrachlorobiphenyl 0.0003801039424022657 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,3',5',6-Tetrachlorobiphenyl 0.04667868122047747 12 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,3',5',6-Tetrachlorobiphenyl 0.038279948011862706 12 +Estragole 2,3',5',6-Tetrachlorobiphenyl 0.05389864280461267 3 +Benzyl benzoate 2,3',5',6-Tetrachlorobiphenyl 0.0002387426858543849 1 +Benzyl cinnamate 2,3',5',6-Tetrachlorobiphenyl 0.0007758773030103196 1 +Camphor 2,3',5',6-Tetrachlorobiphenyl 0.0035496328806856403 1 +Eucalyptol 2,3',5',6-Tetrachlorobiphenyl 0.007318608815431146 1 +Limonene 2,3',5',6-Tetrachlorobiphenyl 0.004594526261245356 2 +delta-Iraldeine 2,3',5',6-Tetrachlorobiphenyl 0.0003148856195354372 1 +Safrole 2,3',5',6-Tetrachlorobiphenyl 0.031306725812855825 3 +Cashmeran 2,3',5',6-Tetrachlorobiphenyl 0.016411864410886587 3 +Phantolide 2,3',5',6-Tetrachlorobiphenyl 0.0004945787959413834 1 +Iprovalicarb isomer 2 2,3',5',6-Tetrachlorobiphenyl 0.014676448176067603 6 +Thiobencarb 2,3',5',6-Tetrachlorobiphenyl 0.00912921463042318 4 +Isoprocarb 2,3',5',6-Tetrachlorobiphenyl 0.03914406677688857 3 +Linuron 2,3',5',6-Tetrachlorobiphenyl 0.027313251250188752 13 +Metobromuron 2,3',5',6-Tetrachlorobiphenyl 0.022827242709792906 5 +Monolinuron 2,3',5',6-Tetrachlorobiphenyl 0.014533311750232467 2 +Benalaxyl 2,3',5',6-Tetrachlorobiphenyl 0.001279296066754329 2 +Benzoximate 2,3',5',6-Tetrachlorobiphenyl 0.005131009018763247 4 +Boscalid 2,3',5',6-Tetrachlorobiphenyl 0.020032172709812453 5 +Myclobutanil 2,3',5',6-Tetrachlorobiphenyl 0.007925809276885284 4 +Picoxystrobin 2,3',5',6-Tetrachlorobiphenyl 0.014979687387616016 5 +Terbumeton 2,3',5',6-Tetrachlorobiphenyl 0.0006902844260956325 2 +Rotenone 2,3',5',6-Tetrachlorobiphenyl 0.0008087022979127222 2 +Enilconazole 2,3',5',6-Tetrachlorobiphenyl 0.006353080511695715 8 +Bupirimate 2,3',5',6-Tetrachlorobiphenyl 0.0007093028538553828 1 +Buprofezin 2,3',5',6-Tetrachlorobiphenyl 0.0004730054314827068 1 +Carboxin 2,3',5',6-Tetrachlorobiphenyl 0.00038347994221797545 2 +Ethofumesate 2,3',5',6-Tetrachlorobiphenyl 0.006855340958446637 4 +Fenamidone 2,3',5',6-Tetrachlorobiphenyl 0.0006023439826045464 2 +Perylene 2,2',3,4',5-Pentachlorobiphenyl 0.00072829765065908 1 +Anthracene 2,2',3,4',5-Pentachlorobiphenyl 0.001150149905347515 1 +para-Terphenyl 2,2',3,4',5-Pentachlorobiphenyl 0.0029806049722147085 2 +Benzo[b]naphtho[2,1-d]thiophene 2,2',3,4',5-Pentachlorobiphenyl 0.07801713341303264 6 +2,3-Benzofluorene 2,2',3,4',5-Pentachlorobiphenyl 0.001374810097959141 1 +Benzofluoranthene 2,2',3,4',5-Pentachlorobiphenyl 0.0028423160021878906 2 +Benzo(k)fluoranthene 2,2',3,4',5-Pentachlorobiphenyl 0.0007118770550560662 1 +Dibenzanthracene 2,2',3,4',5-Pentachlorobiphenyl 0.0016033633152696166 1 +Benzophenone 2,2',3,4',5-Pentachlorobiphenyl 0.004553894722023777 4 +4-Methylbenzophenone 2,2',3,4',5-Pentachlorobiphenyl 0.008901752905838388 5 +2,4,6-Tribromophenol 2,2',3,4',5-Pentachlorobiphenyl 0.029945251391413304 9 +2,6-Dichloro-4-nitroaniline 2,2',3,4',5-Pentachlorobiphenyl 0.016783181890613428 7 +1-Methylphenanthrene 2,2',3,4',5-Pentachlorobiphenyl 0.0019410235577816527 2 +Triclosan 2,2',3,4',5-Pentachlorobiphenyl 0.64831378873081 24 +Drometrizole 2,2',3,4',5-Pentachlorobiphenyl 0.060289976526990974 2 +Enzacamene 2,2',3,4',5-Pentachlorobiphenyl 0.019066521423779192 6 +1,2,7,9-Tetrachlorodibenzofuran 2,2',3,4',5-Pentachlorobiphenyl 0.04975256915476652 9 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 0.8484752572847247 34 +2,4,6-Trichlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 0.775515170307771 16 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 0.49765652825726114 28 +Mirex 2,2',3,4',5-Pentachlorobiphenyl 0.010467427654695582 12 +beta-Hexachlorocyclohexane 2,2',3,4',5-Pentachlorobiphenyl 0.003781065464669588 2 +Pentachlorobenzene 2,2',3,4',5-Pentachlorobiphenyl 0.6384950651753929 22 +Hexachlorobenzene 2,2',3,4',5-Pentachlorobiphenyl 0.7794429463442949 21 +2,4'-Dichlorodiphenyldichloroethylene 2,2',3,4',5-Pentachlorobiphenyl 0.8774108036446048 23 +2,4'-Dichlorodiphenyltrichloroethane 2,2',3,4',5-Pentachlorobiphenyl 0.012546631319518152 8 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,2',3,4',5-Pentachlorobiphenyl 0.1209957215845499 11 +2,4,4'-Trichlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 0.7444436980425915 13 +2,2',4,5,5'-Pentachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 0.9944110981086376 69 +2,3',4,4',5-Pentachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 0.9073634898154832 48 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 0.9324614264113015 46 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 0.0038591714569741415 12 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 0.8651091150398091 37 +2,2',5,5'-Tetrachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 0.9519149539452869 39 +2,3',4,6-Tetrachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 0.8773054869498866 34 +2,3',5',6-Tetrachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 0.9176884117968882 29 +2,2',3,4',5-Pentachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 0.9999999999999966 80 +2,3,3',4,5-Pentachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 0.9175018671686843 48 +3,3',4,5,5'-Pentachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 0.903360163095683 50 +2,3',4,4',5',6-Hexachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 0.8851973502938102 45 +2,3,3',4,5,6-Hexachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 0.88451455566365 55 +2,3,3',4',5',6-Hexachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 0.8803821125743873 49 +2,3,3',4',5,6-Hexachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 0.8560112568755651 32 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,2',3,4',5-Pentachlorobiphenyl 0.8013419302346979 34 +cis-Prallethrin 2,2',3,4',5-Pentachlorobiphenyl 0.009260258421627594 16 +trans-Prallethrin 2,2',3,4',5-Pentachlorobiphenyl 0.036997400350402915 12 +trans-Resmethrin 2,2',3,4',5-Pentachlorobiphenyl 0.009669658634286853 16 +cis-Tetramethrin 2,2',3,4',5-Pentachlorobiphenyl 0.003493127856843652 6 +trans-Tetramethrin 2,2',3,4',5-Pentachlorobiphenyl 0.005297780707634716 6 +Bifenthrin 2,2',3,4',5-Pentachlorobiphenyl 0.004117556048099876 2 +cis-Phenothrin 2,2',3,4',5-Pentachlorobiphenyl 0.018598846901967496 21 +trans-Phenothrin 2,2',3,4',5-Pentachlorobiphenyl 0.01793768405648216 19 +Chlorpyrifos oxon 2,2',3,4',5-Pentachlorobiphenyl 0.11967064297727308 19 +Transfluthrin 2,2',3,4',5-Pentachlorobiphenyl 0.0016007921735569735 2 +cis-Permethrin 2,2',3,4',5-Pentachlorobiphenyl 0.00997073631221497 2 +trans-Permethrin 2,2',3,4',5-Pentachlorobiphenyl 0.009651080113237193 2 +cis-Allethrin 2,2',3,4',5-Pentachlorobiphenyl 0.01771433872314348 18 +trans-Allethrin 2,2',3,4',5-Pentachlorobiphenyl 0.030481054423627748 11 +cis-Cypermethrin_isomer1 2,2',3,4',5-Pentachlorobiphenyl 0.0005581699209454029 3 +trans-Cypermethrin_isomer1 2,2',3,4',5-Pentachlorobiphenyl 0.0051295530498793734 5 +cis-Cypermethrin_isomer2 2,2',3,4',5-Pentachlorobiphenyl 0.0003773019311374033 2 +trans-Cypermethrin_isomer2 2,2',3,4',5-Pentachlorobiphenyl 0.0033618046707565427 9 +cis-Cyfluthrin_isomer1 2,2',3,4',5-Pentachlorobiphenyl 0.019555974680316543 6 +trans-Cyfluthrin_isomer1 2,2',3,4',5-Pentachlorobiphenyl 0.01606884067429175 4 +cis-Cyfluthrin_isomer2 2,2',3,4',5-Pentachlorobiphenyl 0.00021510173833741482 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,2',3,4',5-Pentachlorobiphenyl 0.07647763411080956 16 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,2',3,4',5-Pentachlorobiphenyl 0.055580812026557104 22 +Estragole 2,2',3,4',5-Pentachlorobiphenyl 0.16266014868989426 5 +Benzyl cinnamate 2,2',3,4',5-Pentachlorobiphenyl 0.0015785290851178318 1 +Camphor 2,2',3,4',5-Pentachlorobiphenyl 0.0026631891004685027 1 +Eucalyptol 2,2',3,4',5-Pentachlorobiphenyl 0.025470555937760937 2 +Limonene 2,2',3,4',5-Pentachlorobiphenyl 0.02036089211877609 4 +delta-Iraldeine 2,2',3,4',5-Pentachlorobiphenyl 0.004562540945982812 3 +Safrole 2,2',3,4',5-Pentachlorobiphenyl 0.09992794587764317 5 +Cashmeran 2,2',3,4',5-Pentachlorobiphenyl 0.04602554128113853 5 +Phantolide 2,2',3,4',5-Pentachlorobiphenyl 0.001992321442842121 1 +Iprovalicarb isomer 2 2,2',3,4',5-Pentachlorobiphenyl 0.022835433872259506 12 +Propoxur 2,2',3,4',5-Pentachlorobiphenyl 0.00039673312390345414 1 +Thiobencarb 2,2',3,4',5-Pentachlorobiphenyl 0.023452863944571647 4 +Isoprocarb 2,2',3,4',5-Pentachlorobiphenyl 0.03157499427651214 3 +Linuron 2,2',3,4',5-Pentachlorobiphenyl 0.02618309823350622 16 +Metobromuron 2,2',3,4',5-Pentachlorobiphenyl 0.0033797844771960013 10 +Monolinuron 2,2',3,4',5-Pentachlorobiphenyl 0.019643898999420425 3 +Benalaxyl 2,2',3,4',5-Pentachlorobiphenyl 0.00187131798906763 2 +Benzoximate 2,2',3,4',5-Pentachlorobiphenyl 0.005709189030118837 9 +Boscalid 2,2',3,4',5-Pentachlorobiphenyl 0.04240191361955959 9 +Myclobutanil 2,2',3,4',5-Pentachlorobiphenyl 0.007555551655475711 4 +Oxadixyl 2,2',3,4',5-Pentachlorobiphenyl 6.67395426586992e-05 1 +Picoxystrobin 2,2',3,4',5-Pentachlorobiphenyl 0.024154583545242733 2 +Terbumeton 2,2',3,4',5-Pentachlorobiphenyl 0.0021399318878243187 2 +Rotenone 2,2',3,4',5-Pentachlorobiphenyl 0.0020324203463354708 6 +Enilconazole 2,2',3,4',5-Pentachlorobiphenyl 0.00928018933749883 8 +Bupirimate 2,2',3,4',5-Pentachlorobiphenyl 0.00042854999502191357 1 +Ethofumesate 2,2',3,4',5-Pentachlorobiphenyl 0.001848819859420678 2 +Fenamidone 2,2',3,4',5-Pentachlorobiphenyl 0.0009962252275582525 2 +Benzo[b]naphtho[2,1-d]thiophene 2,3,3',4,5-Pentachlorobiphenyl 0.037027534181693036 3 +2,4,6-Tribromophenol 2,3,3',4,5-Pentachlorobiphenyl 0.03141567160663717 6 +2,6-Dichloro-4-nitroaniline 2,3,3',4,5-Pentachlorobiphenyl 0.004003950033761881 4 +Triclosan 2,3,3',4,5-Pentachlorobiphenyl 0.6043552036337142 20 +Drometrizole 2,3,3',4,5-Pentachlorobiphenyl 0.053964321148437924 1 +Enzacamene 2,3,3',4,5-Pentachlorobiphenyl 0.0040533363277023456 2 +1,2,7,9-Tetrachlorodibenzofuran 2,3,3',4,5-Pentachlorobiphenyl 0.035708440553896104 7 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 0.7649860032709415 24 +2,4,6-Trichlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 0.7966859577584181 13 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 0.5084404473342198 18 +Mirex 2,3,3',4,5-Pentachlorobiphenyl 0.0122677929078722 9 +beta-Hexachlorocyclohexane 2,3,3',4,5-Pentachlorobiphenyl 0.004075622123667033 1 +Pentachlorobenzene 2,3,3',4,5-Pentachlorobiphenyl 0.5084159444985893 18 +Hexachlorobenzene 2,3,3',4,5-Pentachlorobiphenyl 0.5915627935556569 15 +2,4'-Dichlorodiphenyldichloroethylene 2,3,3',4,5-Pentachlorobiphenyl 0.9403129523510086 20 +2,4'-Dichlorodiphenyltrichloroethane 2,3,3',4,5-Pentachlorobiphenyl 0.012333495913028602 4 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,3,3',4,5-Pentachlorobiphenyl 0.01987057818667825 8 +2,4,4'-Trichlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 0.7982062223235955 13 +2,2',4,5,5'-Pentachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 0.9483478680919653 47 +2,3',4,4',5-Pentachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 0.995317292448355 42 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 0.9225374464047382 34 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 0.004153855262614049 8 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 0.845550902643604 27 +2,2',5,5'-Tetrachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 0.8662466869923112 28 +2,3',4,6-Tetrachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 0.9252046507005522 26 +2,3',5',6-Tetrachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 0.9394653832274841 25 +2,2',3,4',5-Pentachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 0.9175018671686843 48 +2,3,3',4,5-Pentachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 1.0 49 +3,3',4,5,5'-Pentachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 0.9959440763945056 42 +2,3',4,4',5',6-Hexachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 0.9292240100127073 35 +2,3,3',4,5,6-Hexachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 0.9465003627710208 44 +2,3,3',4',5',6-Hexachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 0.9320210377138928 39 +2,3,3',4',5,6-Hexachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 0.9349091913821012 27 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,3,3',4,5-Pentachlorobiphenyl 0.850817402844601 26 +cis-Prallethrin 2,3,3',4,5-Pentachlorobiphenyl 0.010549050814252699 11 +trans-Prallethrin 2,3,3',4,5-Pentachlorobiphenyl 0.03823460564130744 9 +trans-Resmethrin 2,3,3',4,5-Pentachlorobiphenyl 0.007520104721504909 10 +cis-Tetramethrin 2,3,3',4,5-Pentachlorobiphenyl 0.003929331964169371 2 +trans-Tetramethrin 2,3,3',4,5-Pentachlorobiphenyl 0.005573266100628339 3 +Bifenthrin 2,3,3',4,5-Pentachlorobiphenyl 0.0004731378729453046 1 +cis-Phenothrin 2,3,3',4,5-Pentachlorobiphenyl 0.0193693642328427 12 +trans-Phenothrin 2,3,3',4,5-Pentachlorobiphenyl 0.018631881987897978 10 +Chlorpyrifos oxon 2,3,3',4,5-Pentachlorobiphenyl 0.12154001674811421 12 +cis-Permethrin 2,3,3',4,5-Pentachlorobiphenyl 0.019153223008371457 2 +trans-Permethrin 2,3,3',4,5-Pentachlorobiphenyl 0.018519704030065212 2 +cis-Allethrin 2,3,3',4,5-Pentachlorobiphenyl 0.012819459673217683 9 +trans-Allethrin 2,3,3',4,5-Pentachlorobiphenyl 0.03419780669290696 8 +cis-Cypermethrin_isomer1 2,3,3',4,5-Pentachlorobiphenyl 0.0006290372377731798 2 +trans-Cypermethrin_isomer1 2,3,3',4,5-Pentachlorobiphenyl 0.0057557300459130985 4 +cis-Cypermethrin_isomer2 2,3,3',4,5-Pentachlorobiphenyl 0.0003165479528871584 1 +trans-Cypermethrin_isomer2 2,3,3',4,5-Pentachlorobiphenyl 0.0034848127079394856 5 +cis-Cyfluthrin_isomer1 2,3,3',4,5-Pentachlorobiphenyl 0.02256825295999762 3 +trans-Cyfluthrin_isomer1 2,3,3',4,5-Pentachlorobiphenyl 0.018440624788487247 2 +cis-Cyfluthrin_isomer2 2,3,3',4,5-Pentachlorobiphenyl 0.000442819897349872 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,3,3',4,5-Pentachlorobiphenyl 0.0377613253418513 12 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,3,3',4,5-Pentachlorobiphenyl 0.03958395513666824 15 +Estragole 2,3,3',4,5-Pentachlorobiphenyl 0.010270043488002723 1 +Benzyl cinnamate 2,3,3',4,5-Pentachlorobiphenyl 0.0001465929769828378 1 +Camphor 2,3,3',4,5-Pentachlorobiphenyl 0.0030965233322804617 1 +Eucalyptol 2,3,3',4,5-Pentachlorobiphenyl 0.0019866514422613693 1 +Limonene 2,3,3',4,5-Pentachlorobiphenyl 0.000528902787619431 1 +Safrole 2,3,3',4,5-Pentachlorobiphenyl 0.008752033043937478 2 +Cashmeran 2,3,3',4,5-Pentachlorobiphenyl 0.00423688248854623 1 +Iprovalicarb isomer 2 2,3,3',4,5-Pentachlorobiphenyl 0.018846430839962566 8 +Thiobencarb 2,3,3',4,5-Pentachlorobiphenyl 0.0024107790930365555 2 +Isoprocarb 2,3,3',4,5-Pentachlorobiphenyl 0.035040869247972666 3 +Linuron 2,3,3',4,5-Pentachlorobiphenyl 0.02944725655755576 9 +Metobromuron 2,3,3',4,5-Pentachlorobiphenyl 0.003056908086860228 4 +Monolinuron 2,3,3',4,5-Pentachlorobiphenyl 0.021116511063135213 3 +Benzoximate 2,3,3',4,5-Pentachlorobiphenyl 0.0017234207749020276 3 +Boscalid 2,3,3',4,5-Pentachlorobiphenyl 0.005098235125700376 6 +Myclobutanil 2,3,3',4,5-Pentachlorobiphenyl 0.008815847185326965 3 +Rotenone 2,3,3',4,5-Pentachlorobiphenyl 0.00146986192207487 2 +Enilconazole 2,3,3',4,5-Pentachlorobiphenyl 0.005610981542424676 5 +Bupirimate 2,3,3',4,5-Pentachlorobiphenyl 0.0006039078618544999 1 +Ethofumesate 2,3,3',4,5-Pentachlorobiphenyl 0.0027138858900585504 2 +Benzo[b]naphtho[2,1-d]thiophene 3,3',4,5,5'-Pentachlorobiphenyl 0.04407347926278596 3 +4-Methylbenzophenone 3,3',4,5,5'-Pentachlorobiphenyl 0.00020443287280913188 1 +2,4,6-Tribromophenol 3,3',4,5,5'-Pentachlorobiphenyl 0.037205613908455726 5 +2,6-Dichloro-4-nitroaniline 3,3',4,5,5'-Pentachlorobiphenyl 0.00453209705755011 4 +Triclosan 3,3',4,5,5'-Pentachlorobiphenyl 0.601697116202181 19 +Drometrizole 3,3',4,5,5'-Pentachlorobiphenyl 0.05340306548582882 1 +Enzacamene 3,3',4,5,5'-Pentachlorobiphenyl 0.002888973334263251 2 +1,2,7,9-Tetrachlorodibenzofuran 3,3',4,5,5'-Pentachlorobiphenyl 0.03524401860057974 6 +2,2',3,4,5,5',6-Heptachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 0.7496768484007726 24 +2,4,6-Trichlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 0.7918096743171776 13 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 0.5050014989777962 19 +Mirex 3,3',4,5,5'-Pentachlorobiphenyl 0.014142468942441618 9 +beta-Hexachlorocyclohexane 3,3',4,5,5'-Pentachlorobiphenyl 0.004676701954288981 1 +Pentachlorobenzene 3,3',4,5,5'-Pentachlorobiphenyl 0.4953621970562452 17 +Hexachlorobenzene 3,3',4,5,5'-Pentachlorobiphenyl 0.5674390267810794 14 +2,4'-Dichlorodiphenyldichloroethylene 3,3',4,5,5'-Pentachlorobiphenyl 0.9324540882831643 18 +2,4'-Dichlorodiphenyltrichloroethane 3,3',4,5,5'-Pentachlorobiphenyl 0.014358618397942696 4 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 3,3',4,5,5'-Pentachlorobiphenyl 0.011246678040099038 6 +2,4,4'-Trichlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 0.7959563802711728 11 +2,2',4,5,5'-Pentachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 0.9362500131914288 46 +2,3',4,4',5-Pentachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 0.9975072420063641 46 +2,2',3,4,4',5'-Hexachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 0.9128556844979023 33 +2,2',4,4',5,5'-Hexachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 0.004464531770457191 8 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 0.8352306127688458 26 +2,2',5,5'-Tetrachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 0.8454795266418706 27 +2,3',4,6-Tetrachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 0.9175259531684926 25 +2,3',5',6-Tetrachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 0.9281425708906242 24 +2,2',3,4',5-Pentachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 0.903360163095683 50 +2,3,3',4,5-Pentachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 0.9959440763945056 42 +3,3',4,5,5'-Pentachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 1.0 50 +2,3',4,4',5',6-Hexachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 0.9253939914075221 34 +2,3,3',4,5,6-Hexachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 0.9433495766671575 42 +2,3,3',4',5',6-Hexachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 0.9284922330569042 38 +2,3,3',4',5,6-Hexachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 0.9294121759856865 27 +2,3,3',4',5,5',6-Heptachlorobiphenyl 3,3',4,5,5'-Pentachlorobiphenyl 0.8441283172419195 25 +cis-Prallethrin 3,3',4,5,5'-Pentachlorobiphenyl 0.011354791566824235 12 +trans-Prallethrin 3,3',4,5,5'-Pentachlorobiphenyl 0.04257877941189913 8 +trans-Resmethrin 3,3',4,5,5'-Pentachlorobiphenyl 0.008091310355440796 11 +cis-Tetramethrin 3,3',4,5,5'-Pentachlorobiphenyl 0.002799655400714506 2 +trans-Tetramethrin 3,3',4,5,5'-Pentachlorobiphenyl 0.0036463768678018428 2 +Bifenthrin 3,3',4,5,5'-Pentachlorobiphenyl 0.0003978579086981779 1 +cis-Phenothrin 3,3',4,5,5'-Pentachlorobiphenyl 0.021751809515406187 14 +trans-Phenothrin 3,3',4,5,5'-Pentachlorobiphenyl 0.021122231308815454 11 +Chlorpyrifos oxon 3,3',4,5,5'-Pentachlorobiphenyl 0.12500759429999075 11 +cis-Permethrin 3,3',4,5,5'-Pentachlorobiphenyl 0.00248137063936272 1 +trans-Permethrin 3,3',4,5,5'-Pentachlorobiphenyl 0.002437018401469839 1 +cis-Allethrin 3,3',4,5,5'-Pentachlorobiphenyl 0.010901621980501212 10 +trans-Allethrin 3,3',4,5,5'-Pentachlorobiphenyl 0.028728451681595036 7 +cis-Cypermethrin_isomer1 3,3',4,5,5'-Pentachlorobiphenyl 0.0005206458457239488 1 +trans-Cypermethrin_isomer1 3,3',4,5,5'-Pentachlorobiphenyl 0.00646003444698469 4 +trans-Cypermethrin_isomer2 3,3',4,5,5'-Pentachlorobiphenyl 0.003753254494955211 6 +cis-Cyfluthrin_isomer1 3,3',4,5,5'-Pentachlorobiphenyl 0.02465044679009247 4 +trans-Cyfluthrin_isomer1 3,3',4,5,5'-Pentachlorobiphenyl 0.020150965371930257 2 +cis-Cyfluthrin_isomer2 3,3',4,5,5'-Pentachlorobiphenyl 0.00028592572069745747 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 3,3',4,5,5'-Pentachlorobiphenyl 0.035240647662392315 13 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 3,3',4,5,5'-Pentachlorobiphenyl 0.04172808047114822 15 +Estragole 3,3',4,5,5'-Pentachlorobiphenyl 0.0025911332351989565 1 +Camphor 3,3',4,5,5'-Pentachlorobiphenyl 0.0030112796532182555 1 +delta-Iraldeine 3,3',4,5,5'-Pentachlorobiphenyl 0.0003717682071534169 1 +Safrole 3,3',4,5,5'-Pentachlorobiphenyl 0.009240315556596164 2 +Cashmeran 3,3',4,5,5'-Pentachlorobiphenyl 0.00045512637099305554 1 +Iprovalicarb isomer 2 3,3',4,5,5'-Pentachlorobiphenyl 0.016241021607748173 8 +Thiobencarb 3,3',4,5,5'-Pentachlorobiphenyl 0.0005659769601568018 2 +Isoprocarb 3,3',4,5,5'-Pentachlorobiphenyl 0.03449030377628916 3 +Linuron 3,3',4,5,5'-Pentachlorobiphenyl 0.028464144416020767 10 +Metobromuron 3,3',4,5,5'-Pentachlorobiphenyl 0.003360787856046029 5 +Monolinuron 3,3',4,5,5'-Pentachlorobiphenyl 0.020837177564105525 2 +Benalaxyl 3,3',4,5,5'-Pentachlorobiphenyl 0.0007255216601874955 1 +Benzoximate 3,3',4,5,5'-Pentachlorobiphenyl 0.006819468348648617 4 +Boscalid 3,3',4,5,5'-Pentachlorobiphenyl 0.0012081485664747961 3 +Myclobutanil 3,3',4,5,5'-Pentachlorobiphenyl 0.008913324451007542 3 +Picoxystrobin 3,3',4,5,5'-Pentachlorobiphenyl 0.008632863486942428 1 +Terbumeton 3,3',4,5,5'-Pentachlorobiphenyl 0.0003790632451489593 1 +Rotenone 3,3',4,5,5'-Pentachlorobiphenyl 0.002358563231982689 4 +Enilconazole 3,3',4,5,5'-Pentachlorobiphenyl 0.006209083725527417 5 +Bupirimate 3,3',4,5,5'-Pentachlorobiphenyl 0.0007286930874892002 1 +Ethofumesate 3,3',4,5,5'-Pentachlorobiphenyl 0.0030914565931732373 2 +Fenamidone 3,3',4,5,5'-Pentachlorobiphenyl 0.0007132215414105701 1 +Anthracene 2,3',4,4',5',6-Hexachlorobiphenyl 0.0005523721714964452 1 +para-Terphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 0.000772216959887446 1 +Benzo[b]naphtho[2,1-d]thiophene 2,3',4,4',5',6-Hexachlorobiphenyl 0.0408295078816938 5 +2,3-Benzofluorene 2,3',4,4',5',6-Hexachlorobiphenyl 0.0006602677056913536 1 +Benzofluoranthene 2,3',4,4',5',6-Hexachlorobiphenyl 0.0008563836431906614 1 +Benzophenone 2,3',4,4',5',6-Hexachlorobiphenyl 0.001257536370659549 2 +4-Methylbenzophenone 2,3',4,4',5',6-Hexachlorobiphenyl 0.0029007327848312903 3 +2,4,6-Tribromophenol 2,3',4,4',5',6-Hexachlorobiphenyl 0.038805255186813686 11 +2,6-Dichloro-4-nitroaniline 2,3',4,4',5',6-Hexachlorobiphenyl 0.007305380531072601 6 +1-Methylphenanthrene 2,3',4,4',5',6-Hexachlorobiphenyl 0.0008172762830613271 1 +Triclosan 2,3',4,4',5',6-Hexachlorobiphenyl 0.5402530979682878 21 +Drometrizole 2,3',4,4',5',6-Hexachlorobiphenyl 0.04782412362163693 2 +Enzacamene 2,3',4,4',5',6-Hexachlorobiphenyl 0.006594960515081105 5 +1,2,7,9-Tetrachlorodibenzofuran 2,3',4,4',5',6-Hexachlorobiphenyl 0.03299480168854875 10 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 0.8633189332984856 49 +2,4,6-Trichlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 0.6809680367874502 12 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 0.5802430381650304 37 +Mirex 2,3',4,4',5',6-Hexachlorobiphenyl 0.01252373385117648 14 +beta-Hexachlorocyclohexane 2,3',4,4',5',6-Hexachlorobiphenyl 0.0005716571298357186 1 +Pentachlorobenzene 2,3',4,4',5',6-Hexachlorobiphenyl 0.5263945292137611 24 +Hexachlorobenzene 2,3',4,4',5',6-Hexachlorobiphenyl 0.6591272535439028 25 +2,4'-Dichlorodiphenyldichloroethylene 2,3',4,4',5',6-Hexachlorobiphenyl 0.8563910827059005 20 +2,4'-Dichlorodiphenyldichloroethane 2,3',4,4',5',6-Hexachlorobiphenyl 0.00020257715140107105 1 +2,4'-Dichlorodiphenyltrichloroethane 2,3',4,4',5',6-Hexachlorobiphenyl 0.002823191585486429 8 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,3',4,4',5',6-Hexachlorobiphenyl 0.037480245124947714 15 +2,4,4'-Trichlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 0.6773097061593552 10 +2,2',4,5,5'-Pentachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 0.9084650829381998 42 +2,3',4,4',5-Pentachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 0.9207582826706713 34 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 0.9850697613876546 70 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 0.009747819129256107 21 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 0.9249897820680306 61 +2,2',5,5'-Tetrachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 0.7986395397742367 22 +2,3',4,6-Tetrachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 0.8273839121694083 19 +2,3',5',6-Tetrachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 0.8511102212162124 19 +2,2',3,4',5-Pentachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 0.8851973502938102 45 +2,3,3',4,5-Pentachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 0.9292240100127073 35 +3,3',4,5,5'-Pentachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 0.9253939914075221 34 +2,3',4,4',5',6-Hexachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 1.0 82 +2,3,3',4,5,6-Hexachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 0.9901196310630009 67 +2,3,3',4',5',6-Hexachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 0.9989072753798693 81 +2,3,3',4',5,6-Hexachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 0.9810752931503601 53 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,3',4,4',5',6-Hexachlorobiphenyl 0.9282875964089626 56 +cis-Prallethrin 2,3',4,4',5',6-Hexachlorobiphenyl 0.006237457039408202 9 +trans-Prallethrin 2,3',4,4',5',6-Hexachlorobiphenyl 0.04070557474004948 7 +trans-Resmethrin 2,3',4,4',5',6-Hexachlorobiphenyl 0.038621400398994275 19 +cis-Tetramethrin 2,3',4,4',5',6-Hexachlorobiphenyl 0.002916203812615412 3 +trans-Tetramethrin 2,3',4,4',5',6-Hexachlorobiphenyl 0.00236513432530603 1 +Bifenthrin 2,3',4,4',5',6-Hexachlorobiphenyl 0.0016943692088993785 1 +cis-Phenothrin 2,3',4,4',5',6-Hexachlorobiphenyl 0.016242574750719847 18 +trans-Phenothrin 2,3',4,4',5',6-Hexachlorobiphenyl 0.011816722713660755 15 +trans-Cyphenothrin 2,3',4,4',5',6-Hexachlorobiphenyl 0.006512475262623839 2 +Chlorpyrifos oxon 2,3',4,4',5',6-Hexachlorobiphenyl 0.20371500539275347 17 +Transfluthrin 2,3',4,4',5',6-Hexachlorobiphenyl 0.0004879252618082492 1 +cis-Allethrin 2,3',4,4',5',6-Hexachlorobiphenyl 0.006661730223420549 9 +trans-Allethrin 2,3',4,4',5',6-Hexachlorobiphenyl 0.012090261567195221 5 +cis-Cypermethrin_isomer1 2,3',4,4',5',6-Hexachlorobiphenyl 0.0015756174177670623 2 +trans-Cypermethrin_isomer1 2,3',4,4',5',6-Hexachlorobiphenyl 0.0023634449675131795 4 +trans-Cypermethrin_isomer2 2,3',4,4',5',6-Hexachlorobiphenyl 0.007190420090551083 8 +cis-Cyfluthrin_isomer1 2,3',4,4',5',6-Hexachlorobiphenyl 0.0084646213742446 5 +trans-Cyfluthrin_isomer1 2,3',4,4',5',6-Hexachlorobiphenyl 0.006367031309624978 2 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,3',4,4',5',6-Hexachlorobiphenyl 0.04663850347413299 25 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,3',4,4',5',6-Hexachlorobiphenyl 0.07063830099739724 30 +Estragole 2,3',4,4',5',6-Hexachlorobiphenyl 0.044083628449331155 4 +Benzyl cinnamate 2,3',4,4',5',6-Hexachlorobiphenyl 0.00030606026765554696 1 +Camphor 2,3',4,4',5',6-Hexachlorobiphenyl 0.0023418305723389567 1 +Eucalyptol 2,3',4,4',5',6-Hexachlorobiphenyl 0.007478812381009165 2 +Limonene 2,3',4,4',5',6-Hexachlorobiphenyl 0.006716224205659256 3 +delta-Iraldeine 2,3',4,4',5',6-Hexachlorobiphenyl 0.0019115476193699975 2 +Safrole 2,3',4,4',5',6-Hexachlorobiphenyl 0.03583555665449088 4 +Cashmeran 2,3',4,4',5',6-Hexachlorobiphenyl 0.011440402720621941 4 +Phantolide 2,3',4,4',5',6-Hexachlorobiphenyl 0.0006420457842090555 1 +Iprovalicarb isomer 2 2,3',4,4',5',6-Hexachlorobiphenyl 0.017971148425555524 7 +Propoxur 2,3',4,4',5',6-Hexachlorobiphenyl 0.00019053545640983666 1 +Pyraclostrobin 2,3',4,4',5',6-Hexachlorobiphenyl 0.0007412739587516518 2 +Thiobencarb 2,3',4,4',5',6-Hexachlorobiphenyl 0.00579095087060221 3 +Isoprocarb 2,3',4,4',5',6-Hexachlorobiphenyl 0.028856496833763075 3 +Linuron 2,3',4,4',5',6-Hexachlorobiphenyl 0.026821348996836913 11 +Metobromuron 2,3',4,4',5',6-Hexachlorobiphenyl 0.004318906836136513 7 +Monolinuron 2,3',4,4',5',6-Hexachlorobiphenyl 0.026243645246822322 4 +Benalaxyl 2,3',4,4',5',6-Hexachlorobiphenyl 0.0005338041252609093 1 +Benzoximate 2,3',4,4',5',6-Hexachlorobiphenyl 0.00026890739538112056 2 +Boscalid 2,3',4,4',5',6-Hexachlorobiphenyl 0.009416992966699855 6 +Myclobutanil 2,3',4,4',5',6-Hexachlorobiphenyl 0.00837366836015235 3 +Picoxystrobin 2,3',4,4',5',6-Hexachlorobiphenyl 0.009346163511052013 2 +Terbumeton 2,3',4,4',5',6-Hexachlorobiphenyl 0.0007582056886293213 2 +Rotenone 2,3',4,4',5',6-Hexachlorobiphenyl 0.002678161303796691 2 +Enilconazole 2,3',4,4',5',6-Hexachlorobiphenyl 0.001138770634459495 3 +Bupirimate 2,3',4,4',5',6-Hexachlorobiphenyl 0.00041088478431685824 1 +Ethofumesate 2,3',4,4',5',6-Hexachlorobiphenyl 0.0028843126221772047 3 +Fenamidone 2,3',4,4',5',6-Hexachlorobiphenyl 0.003941192991095589 3 +Perylene 2,3,3',4,5,6-Hexachlorobiphenyl 0.0005346121023576851 1 +Anthracene 2,3,3',4,5,6-Hexachlorobiphenyl 0.00037744514143705924 1 +para-Terphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.0015353046315176345 2 +Benzo[b]naphtho[2,1-d]thiophene 2,3,3',4,5,6-Hexachlorobiphenyl 0.047765213376852564 7 +2,3-Benzofluorene 2,3,3',4,5,6-Hexachlorobiphenyl 0.00045117196415931206 1 +Benzofluoranthene 2,3,3',4,5,6-Hexachlorobiphenyl 0.001362660173981764 2 +Benzo(k)fluoranthene 2,3,3',4,5,6-Hexachlorobiphenyl 0.0005225584466451501 1 +Dibenzanthracene 2,3,3',4,5,6-Hexachlorobiphenyl 0.0011769603156673188 1 +Benzophenone 2,3,3',4,5,6-Hexachlorobiphenyl 0.001828328596924355 4 +4-Methylbenzophenone 2,3,3',4,5,6-Hexachlorobiphenyl 0.004099409425322855 6 +2,4,6-Tribromophenol 2,3,3',4,5,6-Hexachlorobiphenyl 0.03455494670089082 10 +2,6-Dichloro-4-nitroaniline 2,3,3',4,5,6-Hexachlorobiphenyl 0.01773219055243733 11 +1-Methylphenanthrene 2,3,3',4,5,6-Hexachlorobiphenyl 0.0008405832510296263 3 +Triclosan 2,3,3',4,5,6-Hexachlorobiphenyl 0.5413857546174371 27 +Drometrizole 2,3,3',4,5,6-Hexachlorobiphenyl 0.050479888903136955 4 +Enzacamene 2,3,3',4,5,6-Hexachlorobiphenyl 0.00674688573060795 7 +1,2,7,9-Tetrachlorodibenzofuran 2,3,3',4,5,6-Hexachlorobiphenyl 0.038946737667128035 11 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.8561152180106023 51 +2,4,6-Trichlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.6843143531862778 17 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.57909317549784 36 +Mirex 2,3,3',4,5,6-Hexachlorobiphenyl 0.01058283661070456 15 +beta-Hexachlorocyclohexane 2,3,3',4,5,6-Hexachlorobiphenyl 0.0017687185694771758 3 +delta-Hexachlorocyclohexane 2,3,3',4,5,6-Hexachlorobiphenyl 0.00011909867199405673 1 +Pentachlorobenzene 2,3,3',4,5,6-Hexachlorobiphenyl 0.524466648524202 23 +Hexachlorobenzene 2,3,3',4,5,6-Hexachlorobiphenyl 0.6489210525763874 25 +2,4'-Dichlorodiphenyldichloroethylene 2,3,3',4,5,6-Hexachlorobiphenyl 0.8654978713556449 25 +2,4'-Dichlorodiphenyltrichloroethane 2,3,3',4,5,6-Hexachlorobiphenyl 0.003549510741444848 11 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,3,3',4,5,6-Hexachlorobiphenyl 0.031251470357794714 15 +2,4,4'-Trichlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.6826755908953673 15 +2,2',4,5,5'-Pentachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.9102766469874605 52 +2,3',4,4',5-Pentachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.9394840238697039 41 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.9748103725611238 65 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.008249414943637302 20 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.9222123448774304 58 +2,2',5,5'-Tetrachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.7968496509294918 30 +2,3',4,6-Tetrachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.8379070905378911 27 +2,3',5',6-Tetrachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.8588885971807211 25 +2,2',3,4',5-Pentachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.88451455566365 55 +2,3,3',4,5-Pentachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.9465003627710208 44 +3,3',4,5,5'-Pentachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.9433495766671575 42 +2,3',4,4',5',6-Hexachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.9901196310630009 67 +2,3,3',4,5,6-Hexachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 1.0 94 +2,3,3',4',5',6-Hexachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.9911376981944364 72 +2,3,3',4',5,6-Hexachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.9776949172707013 48 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.9295011602864819 54 +cis-Prallethrin 2,3,3',4,5,6-Hexachlorobiphenyl 0.007652175961044482 10 +trans-Prallethrin 2,3,3',4,5,6-Hexachlorobiphenyl 0.0245333653090522 12 +trans-Resmethrin 2,3,3',4,5,6-Hexachlorobiphenyl 0.0307605805242275 18 +cis-Tetramethrin 2,3,3',4,5,6-Hexachlorobiphenyl 0.003832487629522929 4 +trans-Tetramethrin 2,3,3',4,5,6-Hexachlorobiphenyl 0.0035840589163938326 3 +Bifenthrin 2,3,3',4,5,6-Hexachlorobiphenyl 0.000773756026349221 2 +Fenpropathrin 2,3,3',4,5,6-Hexachlorobiphenyl 0.0017311944715708869 1 +cis-Phenothrin 2,3,3',4,5,6-Hexachlorobiphenyl 0.016516249200239072 22 +trans-Phenothrin 2,3,3',4,5,6-Hexachlorobiphenyl 0.012104201415982284 18 +Chlorpyrifos oxon 2,3,3',4,5,6-Hexachlorobiphenyl 0.20333086657182933 24 +Transfluthrin 2,3,3',4,5,6-Hexachlorobiphenyl 0.0003167665699966116 1 +cis-Permethrin 2,3,3',4,5,6-Hexachlorobiphenyl 0.008921342968978641 3 +trans-Permethrin 2,3,3',4,5,6-Hexachlorobiphenyl 0.008611525482840377 3 +cis-Allethrin 2,3,3',4,5,6-Hexachlorobiphenyl 0.007504811343178871 13 +trans-Allethrin 2,3,3',4,5,6-Hexachlorobiphenyl 0.012564189843715143 8 +cis-Cypermethrin_isomer1 2,3,3',4,5,6-Hexachlorobiphenyl 0.0021117536277365 4 +trans-Cypermethrin_isomer1 2,3,3',4,5,6-Hexachlorobiphenyl 0.0029957631222392637 5 +cis-Cypermethrin_isomer2 2,3,3',4,5,6-Hexachlorobiphenyl 0.00029646607267017815 2 +trans-Cypermethrin_isomer2 2,3,3',4,5,6-Hexachlorobiphenyl 0.007980376224524821 10 +cis-Cyfluthrin_isomer1 2,3,3',4,5,6-Hexachlorobiphenyl 0.013301262684449854 7 +trans-Cyfluthrin_isomer1 2,3,3',4,5,6-Hexachlorobiphenyl 0.010043379061470237 2 +cis-Cyfluthrin_isomer2 2,3,3',4,5,6-Hexachlorobiphenyl 0.0004881431813506673 2 +trans-Cyfluthrin_Isomer2 2,3,3',4,5,6-Hexachlorobiphenyl 0.0003248798759879069 2 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,3,3',4,5,6-Hexachlorobiphenyl 0.04435076533361267 23 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,3,3',4,5,6-Hexachlorobiphenyl 0.06802423009532912 32 +Estragole 2,3,3',4,5,6-Hexachlorobiphenyl 0.03075646633429548 5 +Benzyl benzoate 2,3,3',4,5,6-Hexachlorobiphenyl 0.0070274426367093815 1 +Benzyl cinnamate 2,3,3',4,5,6-Hexachlorobiphenyl 0.003965155211963004 2 +Benzyl salicylate 2,3,3',4,5,6-Hexachlorobiphenyl 0.00020574273025823902 1 +Camphor 2,3,3',4,5,6-Hexachlorobiphenyl 0.0026768295799112964 1 +Eucalyptol 2,3,3',4,5,6-Hexachlorobiphenyl 0.0049714559519479715 3 +Limonene 2,3,3',4,5,6-Hexachlorobiphenyl 0.004574012715270384 4 +Isomethyl-alpha-ionone 2,3,3',4,5,6-Hexachlorobiphenyl 8.031825338967273e-05 1 +delta-Iraldeine 2,3,3',4,5,6-Hexachlorobiphenyl 0.002296448359759096 4 +Safrole 2,3,3',4,5,6-Hexachlorobiphenyl 0.03306897060246328 7 +Cashmeran 2,3,3',4,5,6-Hexachlorobiphenyl 0.008154203135924886 6 +Phantolide 2,3,3',4,5,6-Hexachlorobiphenyl 0.0004168233472703723 1 +Iprovalicarb isomer 2 2,3,3',4,5,6-Hexachlorobiphenyl 0.02254171027122866 10 +Propoxur 2,3,3',4,5,6-Hexachlorobiphenyl 0.0004622621338176702 2 +Pyraclostrobin 2,3,3',4,5,6-Hexachlorobiphenyl 0.0005338002783421106 2 +Thiobencarb 2,3,3',4,5,6-Hexachlorobiphenyl 0.0042989020712495985 4 +Isoprocarb 2,3,3',4,5,6-Hexachlorobiphenyl 0.03167328967368472 4 +Linuron 2,3,3',4,5,6-Hexachlorobiphenyl 0.030894265429550885 17 +Metobromuron 2,3,3',4,5,6-Hexachlorobiphenyl 0.004608213127362392 7 +Monolinuron 2,3,3',4,5,6-Hexachlorobiphenyl 0.025796469064046073 4 +Pirimicarb 2,3,3',4,5,6-Hexachlorobiphenyl 0.0009654194762753057 1 +Benalaxyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.0034940090981825777 2 +Benzoximate 2,3,3',4,5,6-Hexachlorobiphenyl 0.0012328519978618228 6 +Boscalid 2,3,3',4,5,6-Hexachlorobiphenyl 0.00673683182839067 8 +Myclobutanil 2,3,3',4,5,6-Hexachlorobiphenyl 0.009072894910546189 4 +Oxadixyl 2,3,3',4,5,6-Hexachlorobiphenyl 0.00030439694731344553 2 +Picoxystrobin 2,3,3',4,5,6-Hexachlorobiphenyl 0.013086473273414995 3 +Terbumeton 2,3,3',4,5,6-Hexachlorobiphenyl 0.0016425755484550592 3 +Rotenone 2,3,3',4,5,6-Hexachlorobiphenyl 0.002139742142308696 3 +Enilconazole 2,3,3',4,5,6-Hexachlorobiphenyl 0.001866321958955362 7 +Acibenzolar-S-methyl 2,3,3',4,5,6-Hexachlorobiphenyl 8.828868467117462e-05 1 +Bupirimate 2,3,3',4,5,6-Hexachlorobiphenyl 0.0012509662919911277 2 +Ethofumesate 2,3,3',4,5,6-Hexachlorobiphenyl 0.0037623721073201757 3 +Fenamidone 2,3,3',4,5,6-Hexachlorobiphenyl 0.0032602230184353796 4 +Anthracene 2,3,3',4',5',6-Hexachlorobiphenyl 0.00042561943453368406 1 +para-Terphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 0.0005950164812144785 1 +Benzo[b]naphtho[2,1-d]thiophene 2,3,3',4',5',6-Hexachlorobiphenyl 0.03686368048622888 5 +2,3-Benzofluorene 2,3,3',4',5',6-Hexachlorobiphenyl 0.0005087562010516949 1 +Benzofluoranthene 2,3,3',4',5',6-Hexachlorobiphenyl 0.0006598694517344113 1 +Benzophenone 2,3,3',4',5',6-Hexachlorobiphenyl 0.0009972279014523525 2 +4-Methylbenzophenone 2,3,3',4',5',6-Hexachlorobiphenyl 0.002333894714387482 3 +2,4,6-Tribromophenol 2,3,3',4',5',6-Hexachlorobiphenyl 0.037431839677346625 10 +2,6-Dichloro-4-nitroaniline 2,3,3',4',5',6-Hexachlorobiphenyl 0.007153559929764287 6 +1-Methylphenanthrene 2,3,3',4',5',6-Hexachlorobiphenyl 0.0006297360500837462 1 +Triclosan 2,3,3',4',5',6-Hexachlorobiphenyl 0.5364285255116091 24 +Drometrizole 2,3,3',4',5',6-Hexachlorobiphenyl 0.045891009391288075 2 +Enzacamene 2,3,3',4',5',6-Hexachlorobiphenyl 0.005783957498471588 5 +1,2,7,9-Tetrachlorodibenzofuran 2,3,3',4',5',6-Hexachlorobiphenyl 0.03210286151039192 11 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 0.8604079453558884 50 +2,4,6-Trichlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 0.6724740050825185 12 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 0.5797775194220892 37 +Mirex 2,3,3',4',5',6-Hexachlorobiphenyl 0.013683003189193235 14 +beta-Hexachlorocyclohexane 2,3,3',4',5',6-Hexachlorobiphenyl 0.0008431430052751506 1 +epsilon-Hexachlorocyclohexane 2,3,3',4',5',6-Hexachlorobiphenyl 0.00021713666412808127 1 +Pentachlorobenzene 2,3,3',4',5',6-Hexachlorobiphenyl 0.5184362655469649 25 +Hexachlorobenzene 2,3,3',4',5',6-Hexachlorobiphenyl 0.6500600972789998 25 +2,4'-Dichlorodiphenyldichloroethylene 2,3,3',4',5',6-Hexachlorobiphenyl 0.8526725422594769 23 +2,4'-Dichlorodiphenyldichloroethane 2,3,3',4',5',6-Hexachlorobiphenyl 0.00013952962688051348 1 +2,4'-Dichlorodiphenyltrichloroethane 2,3,3',4',5',6-Hexachlorobiphenyl 0.002788601649485342 8 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,3,3',4',5',6-Hexachlorobiphenyl 0.03330054991398161 15 +2,4,4'-Trichlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 0.6702339135808503 10 +2,2',4,5,5'-Pentachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 0.9050522513662855 46 +2,3',4,4',5-Pentachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 0.9231715502123233 38 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 0.9828222994285938 73 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 0.009993029687604094 22 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 0.9235982049903578 61 +2,2',5,5'-Tetrachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 0.7895128597342054 24 +2,3',4,6-Tetrachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 0.823431037562804 21 +2,3',5',6-Tetrachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 0.8459652964447236 21 +2,2',3,4',5-Pentachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 0.8803821125743873 49 +2,3,3',4,5-Pentachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 0.9320210377138928 39 +3,3',4,5,5'-Pentachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 0.9284922330569042 38 +2,3',4,4',5',6-Hexachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 0.9989072753798693 81 +2,3,3',4,5,6-Hexachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 0.9911376981944364 72 +2,3,3',4',5',6-Hexachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 1.0 88 +2,3,3',4',5,6-Hexachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 0.9833269644440211 55 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,3,3',4',5',6-Hexachlorobiphenyl 0.9307245289018314 57 +cis-Prallethrin 2,3,3',4',5',6-Hexachlorobiphenyl 0.0068538769271734796 10 +trans-Prallethrin 2,3,3',4',5',6-Hexachlorobiphenyl 0.04261001920345955 6 +trans-Resmethrin 2,3,3',4',5',6-Hexachlorobiphenyl 0.039105194101706826 20 +cis-Tetramethrin 2,3,3',4',5',6-Hexachlorobiphenyl 0.003105912123022258 3 +trans-Tetramethrin 2,3,3',4',5',6-Hexachlorobiphenyl 0.0027147050511408095 1 +Bifenthrin 2,3,3',4',5',6-Hexachlorobiphenyl 0.008940100073677999 4 +cis-Phenothrin 2,3,3',4',5',6-Hexachlorobiphenyl 0.017669794237607728 18 +trans-Phenothrin 2,3,3',4',5',6-Hexachlorobiphenyl 0.013295953870693595 16 +trans-Cyphenothrin 2,3,3',4',5',6-Hexachlorobiphenyl 0.006035374080486708 2 +Chlorpyrifos oxon 2,3,3',4',5',6-Hexachlorobiphenyl 0.20235003448562544 18 +Transfluthrin 2,3,3',4',5',6-Hexachlorobiphenyl 0.0005337690124505558 2 +cis-Allethrin 2,3,3',4',5',6-Hexachlorobiphenyl 0.00792230481479735 11 +trans-Allethrin 2,3,3',4',5',6-Hexachlorobiphenyl 0.02038886059018932 7 +cis-Cypermethrin_isomer1 2,3,3',4',5',6-Hexachlorobiphenyl 0.001813452720119308 3 +trans-Cypermethrin_isomer1 2,3,3',4',5',6-Hexachlorobiphenyl 0.002639526001029236 4 +trans-Cypermethrin_isomer2 2,3,3',4',5',6-Hexachlorobiphenyl 0.007646879454152594 8 +cis-Cyfluthrin_isomer1 2,3,3',4',5',6-Hexachlorobiphenyl 0.01041828670922557 5 +trans-Cyfluthrin_isomer1 2,3,3',4',5',6-Hexachlorobiphenyl 0.007556154631441026 3 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,3,3',4',5',6-Hexachlorobiphenyl 0.04475719591989892 25 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,3,3',4',5',6-Hexachlorobiphenyl 0.06864908363137463 30 +Estragole 2,3,3',4',5',6-Hexachlorobiphenyl 0.03643049252258748 4 +Benzyl cinnamate 2,3,3',4',5',6-Hexachlorobiphenyl 0.00024401640551521608 1 +Camphor 2,3,3',4',5',6-Hexachlorobiphenyl 0.0022873287391689447 1 +Eucalyptol 2,3,3',4',5',6-Hexachlorobiphenyl 0.006115697180732896 2 +Limonene 2,3,3',4',5',6-Hexachlorobiphenyl 0.005425801277913351 3 +delta-Iraldeine 2,3,3',4',5',6-Hexachlorobiphenyl 0.001446500016362333 2 +Safrole 2,3,3',4',5',6-Hexachlorobiphenyl 0.030501945079011175 4 +Cashmeran 2,3,3',4',5',6-Hexachlorobiphenyl 0.009560555376124952 4 +Phantolide 2,3,3',4',5',6-Hexachlorobiphenyl 0.0005240147912740286 1 +Iprovalicarb isomer 2 2,3,3',4',5',6-Hexachlorobiphenyl 0.02381426066150231 9 +Propoxur 2,3,3',4',5',6-Hexachlorobiphenyl 0.00014681332152572781 1 +Pyraclostrobin 2,3,3',4',5',6-Hexachlorobiphenyl 0.0006212192804646839 2 +Thiobencarb 2,3,3',4',5',6-Hexachlorobiphenyl 0.004851623531567849 3 +Isoprocarb 2,3,3',4',5',6-Hexachlorobiphenyl 0.028488459266357652 3 +Linuron 2,3,3',4',5',6-Hexachlorobiphenyl 0.031277411566755876 13 +Metobromuron 2,3,3',4',5',6-Hexachlorobiphenyl 0.004305762294687494 6 +Monolinuron 2,3,3',4',5',6-Hexachlorobiphenyl 0.02637001168024004 4 +Benalaxyl 2,3,3',4',5',6-Hexachlorobiphenyl 0.00035978143677749963 1 +Benzoximate 2,3,3',4',5',6-Hexachlorobiphenyl 0.000985745768790445 5 +Boscalid 2,3,3',4',5',6-Hexachlorobiphenyl 0.00901003576546339 7 +Myclobutanil 2,3,3',4',5',6-Hexachlorobiphenyl 0.00832116740070797 3 +Picoxystrobin 2,3,3',4',5',6-Hexachlorobiphenyl 0.006724996888424432 2 +Terbumeton 2,3,3',4',5',6-Hexachlorobiphenyl 0.0005791699039000111 2 +Rotenone 2,3,3',4',5',6-Hexachlorobiphenyl 0.0027295502197703467 2 +Enilconazole 2,3,3',4',5',6-Hexachlorobiphenyl 0.0012601785070781553 5 +Bupirimate 2,3,3',4',5',6-Hexachlorobiphenyl 0.0004034451895576494 1 +Ethofumesate 2,3,3',4',5',6-Hexachlorobiphenyl 0.0028659464666977367 3 +Fenamidone 2,3,3',4',5',6-Hexachlorobiphenyl 0.003902911013387605 3 +Benzo[b]naphtho[2,1-d]thiophene 2,3,3',4',5,6-Hexachlorobiphenyl 0.028834981186789472 3 +Benzophenone 2,3,3',4',5,6-Hexachlorobiphenyl 0.00014464579329809417 1 +4-Methylbenzophenone 2,3,3',4',5,6-Hexachlorobiphenyl 0.0005800158481665128 1 +2,4,6-Tribromophenol 2,3,3',4',5,6-Hexachlorobiphenyl 0.02998264018544258 9 +2,6-Dichloro-4-nitroaniline 2,3,3',4',5,6-Hexachlorobiphenyl 0.006031103781943743 4 +Triclosan 2,3,3',4',5,6-Hexachlorobiphenyl 0.5370031716550774 15 +Drometrizole 2,3,3',4',5,6-Hexachlorobiphenyl 0.04655861858270799 1 +Enzacamene 2,3,3',4',5,6-Hexachlorobiphenyl 0.0009234429522880376 2 +1,2,7,9-Tetrachlorodibenzofuran 2,3,3',4',5,6-Hexachlorobiphenyl 0.029194550754218954 5 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 0.8300370907898978 36 +2,4,6-Trichlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 0.6967340962128333 7 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 0.5635588661140523 26 +Mirex 2,3,3',4',5,6-Hexachlorobiphenyl 0.008036983898065493 9 +beta-Hexachlorocyclohexane 2,3,3',4',5,6-Hexachlorobiphenyl 0.001111901792096843 1 +Pentachlorobenzene 2,3,3',4',5,6-Hexachlorobiphenyl 0.4626492585964486 15 +Hexachlorobenzene 2,3,3',4',5,6-Hexachlorobiphenyl 0.6053155144479013 17 +2,4'-Dichlorodiphenyldichloroethylene 2,3,3',4',5,6-Hexachlorobiphenyl 0.8672970362375451 15 +2,4'-Dichlorodiphenyltrichloroethane 2,3,3',4',5,6-Hexachlorobiphenyl 0.001963069297672834 4 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,3,3',4',5,6-Hexachlorobiphenyl 0.012629807518321934 9 +2,4,4'-Trichlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 0.7003047005694233 6 +2,2',4,5,5'-Pentachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 0.8900917769643969 31 +2,3',4,4',5-Pentachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 0.9251041076428814 27 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 0.9608636317106162 49 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 0.008250438021594676 15 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 0.8969912622071751 43 +2,2',5,5'-Tetrachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 0.7783516842422964 15 +2,3',4,6-Tetrachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 0.8322080094290027 13 +2,3',5',6-Tetrachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 0.8522206009934189 13 +2,2',3,4',5-Pentachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 0.8560112568755651 32 +2,3,3',4,5-Pentachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 0.9349091913821012 27 +3,3',4,5,5'-Pentachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 0.9294121759856865 27 +2,3',4,4',5',6-Hexachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 0.9810752931503601 53 +2,3,3',4,5,6-Hexachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 0.9776949172707013 48 +2,3,3',4',5',6-Hexachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 0.9833269644440211 55 +2,3,3',4',5,6-Hexachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 1.0 55 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,3,3',4',5,6-Hexachlorobiphenyl 0.9212246849388486 41 +cis-Prallethrin 2,3,3',4',5,6-Hexachlorobiphenyl 0.0031681140449863064 5 +trans-Prallethrin 2,3,3',4',5,6-Hexachlorobiphenyl 0.029989200167041336 4 +trans-Resmethrin 2,3,3',4',5,6-Hexachlorobiphenyl 0.03485806906847355 16 +cis-Tetramethrin 2,3,3',4',5,6-Hexachlorobiphenyl 0.002732235407677882 3 +trans-Tetramethrin 2,3,3',4',5,6-Hexachlorobiphenyl 0.0028166969007038804 1 +Bifenthrin 2,3,3',4',5,6-Hexachlorobiphenyl 0.00195964707843927 1 +cis-Phenothrin 2,3,3',4',5,6-Hexachlorobiphenyl 0.015078372347789588 12 +trans-Phenothrin 2,3,3',4',5,6-Hexachlorobiphenyl 0.010516294687210749 10 +trans-Cyphenothrin 2,3,3',4',5,6-Hexachlorobiphenyl 0.006781552085745476 1 +Chlorpyrifos oxon 2,3,3',4',5,6-Hexachlorobiphenyl 0.188218892856505 11 +Transfluthrin 2,3,3',4',5,6-Hexachlorobiphenyl 0.000113973513497417 1 +cis-Allethrin 2,3,3',4',5,6-Hexachlorobiphenyl 0.0061949325248371965 6 +trans-Allethrin 2,3,3',4',5,6-Hexachlorobiphenyl 0.01664706213943831 4 +cis-Cypermethrin_isomer1 2,3,3',4',5,6-Hexachlorobiphenyl 0.001288259196733961 2 +trans-Cypermethrin_isomer1 2,3,3',4',5,6-Hexachlorobiphenyl 0.00253807053502134 3 +trans-Cypermethrin_isomer2 2,3,3',4',5,6-Hexachlorobiphenyl 0.005728391762963188 7 +cis-Cyfluthrin_isomer1 2,3,3',4',5,6-Hexachlorobiphenyl 0.0019013916163734045 4 +trans-Cyfluthrin_isomer1 2,3,3',4',5,6-Hexachlorobiphenyl 0.0005090842284250595 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,3,3',4',5,6-Hexachlorobiphenyl 0.03106024907262832 16 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,3,3',4',5,6-Hexachlorobiphenyl 0.044798286026214995 20 +Estragole 2,3,3',4',5,6-Hexachlorobiphenyl 0.009696854894270624 2 +Eucalyptol 2,3,3',4',5,6-Hexachlorobiphenyl 0.0010621664195612913 1 +Limonene 2,3,3',4',5,6-Hexachlorobiphenyl 0.001085173929987277 2 +Safrole 2,3,3',4',5,6-Hexachlorobiphenyl 0.012595058910778395 2 +Cashmeran 2,3,3',4',5,6-Hexachlorobiphenyl 0.0023920569340033474 2 +Phantolide 2,3,3',4',5,6-Hexachlorobiphenyl 0.00014997422675210484 1 +Iprovalicarb isomer 2 2,3,3',4',5,6-Hexachlorobiphenyl 0.025600691864268575 9 +Pyraclostrobin 2,3,3',4',5,6-Hexachlorobiphenyl 0.0004986683415853897 1 +Thiobencarb 2,3,3',4',5,6-Hexachlorobiphenyl 0.0013118168342909292 2 +Isoprocarb 2,3,3',4',5,6-Hexachlorobiphenyl 0.022287444835818924 2 +Linuron 2,3,3',4',5,6-Hexachlorobiphenyl 0.02445141076628298 9 +Metobromuron 2,3,3',4',5,6-Hexachlorobiphenyl 0.002571588153407742 3 +Monolinuron 2,3,3',4',5,6-Hexachlorobiphenyl 0.02517421773392762 3 +Benzoximate 2,3,3',4',5,6-Hexachlorobiphenyl 0.0005853111415666565 3 +Boscalid 2,3,3',4',5,6-Hexachlorobiphenyl 0.00127970275727569 4 +Myclobutanil 2,3,3',4',5,6-Hexachlorobiphenyl 0.005681012681537781 2 +Picoxystrobin 2,3,3',4',5,6-Hexachlorobiphenyl 0.0006994830768493508 1 +Terbumeton 2,3,3',4',5,6-Hexachlorobiphenyl 0.00011196087843515702 1 +Rotenone 2,3,3',4',5,6-Hexachlorobiphenyl 0.0024171274347191967 2 +Bupirimate 2,3,3',4',5,6-Hexachlorobiphenyl 0.00042417025397102767 1 +Ethofumesate 2,3,3',4',5,6-Hexachlorobiphenyl 0.002469763900585462 2 +Fenamidone 2,3,3',4',5,6-Hexachlorobiphenyl 0.0028816112771112476 3 +Perylene 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0005961644717473801 1 +Anthracene 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0007875245702194445 1 +para-Terphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0022246099543325806 2 +Benzo[b]naphtho[2,1-d]thiophene 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.026567547810561126 4 +2,3-Benzofluorene 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0009413527110637727 1 +Benzofluoranthene 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.002087951550220768 2 +Benzo(k)fluoranthene 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0005827230227813027 1 +Dibenzanthracene 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0013124692122812932 1 +Benzophenone 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0024976817874230294 3 +4-Methylbenzophenone 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0029934046692880437 3 +2,4,6-Tribromophenol 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0398332830070199 13 +2,6-Dichloro-4-nitroaniline 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.020556135862225575 9 +1-Methylphenanthrene 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0013610782490463354 2 +Triclosan 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.4191037457257604 20 +Drometrizole 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.03910805772935609 2 +Enzacamene 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.004636187423730531 5 +1,2,7,9-Tetrachlorodibenzofuran 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.030502389200618908 12 +2,2',3,4,5,5',6-Heptachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.9317290919148558 78 +2,4,6-Trichlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.5498222491882377 13 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.6179577693709986 55 +Mirex 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.005016652307959818 10 +beta-Hexachlorocyclohexane 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0008184696657350032 2 +Pentachlorobenzene 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.483199417089809 21 +Hexachlorobenzene 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.6519228124591175 24 +2,4'-Dichlorodiphenyldichloroethylene 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.7534967783900383 23 +2,4'-Dichlorodiphenyldichloroethane 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.00024113764043739161 1 +2,4'-Dichlorodiphenyltrichloroethane 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.003465860019412151 7 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.028870186025323777 14 +2,4,4'-Trichlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.5487891719683952 12 +2,2',4,5,5'-Pentachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.8245523288080036 32 +2,3',4,4',5-Pentachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.8369277497463926 25 +2,2',3,4,4',5'-Hexachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.9123740325736371 52 +2,2',4,4',5,5'-Hexachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.014408238131069824 29 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.976208506909709 92 +2,2',5,5'-Tetrachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.6903330009006515 20 +2,3',4,6-Tetrachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.7178162220798506 17 +2,3',5',6-Tetrachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.7416670622859031 17 +2,2',3,4',5-Pentachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.8013419302346979 34 +2,3,3',4,5-Pentachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.850817402844601 26 +3,3',4,5,5'-Pentachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.8441283172419195 25 +2,3',4,4',5',6-Hexachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.9282875964089626 56 +2,3,3',4,5,6-Hexachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.9295011602864819 54 +2,3,3',4',5',6-Hexachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.9307245289018314 57 +2,3,3',4',5,6-Hexachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.9212246849388486 41 +2,3,3',4',5,5',6-Heptachlorobiphenyl 2,3,3',4',5,5',6-Heptachlorobiphenyl 1.0 101 +cis-Prallethrin 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.006266692013266459 8 +trans-Prallethrin 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.04396244419342662 7 +trans-Resmethrin 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.02007959217120453 17 +cis-Tetramethrin 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0018963481718301239 5 +cis-Phenothrin 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.037208440036181234 17 +trans-Phenothrin 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.031766224276156614 15 +trans-Cyphenothrin 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.005660245409874705 3 +Deltamethrin 2,3,3',4',5,5',6-Heptachlorobiphenyl 8.325699611055228e-05 1 +Chlorpyrifos oxon 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.28778543803739703 20 +Transfluthrin 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0004763610868651247 1 +cis-Permethrin 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0023032063624700873 2 +trans-Permethrin 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0023715199521180583 2 +cis-Allethrin 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.010332904307179192 9 +trans-Allethrin 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.005134382802425483 6 +cis-Cypermethrin_isomer1 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0002780669575866748 1 +trans-Cypermethrin_isomer1 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.003814338413078803 5 +cis-Cypermethrin_isomer2 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.00013924089428747123 1 +trans-Cypermethrin_isomer2 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.005081688289842749 6 +cis-Cyfluthrin_isomer1 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.019063188042600765 4 +trans-Cyfluthrin_isomer1 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.017171184271995543 2 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.049076934209698615 34 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.04474656661838183 42 +Estragole 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.03640356889093336 4 +Benzyl cinnamate 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.00015387539525127668 1 +Camphor 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0009022896986470351 1 +Eucalyptol 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.007506838582616811 2 +Limonene 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.007383322058394294 4 +delta-Iraldeine 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0027543075398976757 2 +Safrole 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.03698021425150724 5 +Cashmeran 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.009230910547695094 4 +Phantolide 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0006268288435190551 1 +Iprovalicarb isomer 2 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.02915522452253817 7 +Propoxur 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.00027164900978667055 1 +Pyraclostrobin 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0013888462618293046 1 +Thiobencarb 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.004347744790959241 2 +Isoprocarb 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.020238514940510065 3 +Linuron 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.029899646220785284 12 +Metobromuron 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0046086158962365025 6 +Monolinuron 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.02986353741517431 3 +Benzoximate 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0012422634679599299 2 +Boscalid 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0064980387651689215 5 +Myclobutanil 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.007028641831974191 3 +Picoxystrobin 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0029235434488844615 1 +Terbumeton 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0004679491234509868 1 +Rotenone 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0003928994998273911 2 +Enilconazole 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.001661072643986318 4 +Bupirimate 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0002637480952731694 1 +Ethofumesate 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.0009151070041004416 1 +Fenamidone 2,3,3',4',5,5',6-Heptachlorobiphenyl 0.004129652769687335 4 +Acenaphthene cis-Prallethrin 0.0006330503946860176 1 +para-Terphenyl cis-Prallethrin 0.003550429251705079 2 +2,3-Benzofluorene cis-Prallethrin 0.00022381665493944618 1 +Indeno[1,2,3-cd]pyrene cis-Prallethrin 0.013477062688349905 1 +Benzophenone cis-Prallethrin 0.015557702507530186 1 +4-Methylbenzophenone cis-Prallethrin 0.0166136679602503 1 +2,4,6-Tribromophenol cis-Prallethrin 0.006040901555197779 6 +2,6-Dichloro-4-nitroaniline cis-Prallethrin 0.004461017980772748 2 +1-Methylphenanthrene cis-Prallethrin 0.0006418251294077127 2 +Triclosan cis-Prallethrin 0.08206269848971805 18 +Drometrizole cis-Prallethrin 0.0028165959921245282 1 +Enzacamene cis-Prallethrin 0.0015585403131052067 2 +1,2,7,9-Tetrachlorodibenzofuran cis-Prallethrin 0.045298979122720656 13 +2,2',3,4,5,5',6-Heptachlorobiphenyl cis-Prallethrin 0.006141377227322307 8 +2,4,6-Trichlorobiphenyl cis-Prallethrin 0.0558537047319532 12 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl cis-Prallethrin 0.00799192279495765 8 +Mirex cis-Prallethrin 0.003237334824327734 6 +beta-Hexachlorocyclohexane cis-Prallethrin 0.0017985653683362528 5 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane cis-Prallethrin 0.00986000565915901 6 +Lindane cis-Prallethrin 0.010623348277194484 6 +delta-Hexachlorocyclohexane cis-Prallethrin 0.009642191370475584 6 +epsilon-Hexachlorocyclohexane cis-Prallethrin 0.011246176970869824 6 +Pentachlorobenzene cis-Prallethrin 0.00780077704428849 6 +Hexachlorobenzene cis-Prallethrin 0.007220839546199984 5 +2,4'-Dichlorodiphenyldichloroethylene cis-Prallethrin 0.012916642339510748 13 +2,4'-Dichlorodiphenyldichloroethane cis-Prallethrin 0.009228354411234983 4 +2,4'-Dichlorodiphenyltrichloroethane cis-Prallethrin 0.0032995349376315295 7 +1,2,7,9-Tetrachlorodibenzo-p-dioxin cis-Prallethrin 0.05199205078326545 5 +2,4,4'-Trichlorobiphenyl cis-Prallethrin 0.07425253885973077 11 +2,2',4,5,5'-Pentachlorobiphenyl cis-Prallethrin 0.007705437462969809 15 +2,3',4,4',5-Pentachlorobiphenyl cis-Prallethrin 0.009580675006898404 12 +2,2',3,4,4',5'-Hexachlorobiphenyl cis-Prallethrin 0.005021334395746942 9 +2,2',4,4',5,5'-Hexachlorobiphenyl cis-Prallethrin 0.016570048288067095 11 +2,2',3,4,4',5,5'-Heptachlorobiphenyl cis-Prallethrin 0.0060401317768678684 9 +2,2',5,5'-Tetrachlorobiphenyl cis-Prallethrin 0.04397318119980953 20 +2,3',4,6-Tetrachlorobiphenyl cis-Prallethrin 0.05452856098139117 15 +2,3',5',6-Tetrachlorobiphenyl cis-Prallethrin 0.046432784557072095 14 +2,2',3,4',5-Pentachlorobiphenyl cis-Prallethrin 0.009260258421627594 16 +2,3,3',4,5-Pentachlorobiphenyl cis-Prallethrin 0.010549050814252699 11 +3,3',4,5,5'-Pentachlorobiphenyl cis-Prallethrin 0.011354791566824235 12 +2,3',4,4',5',6-Hexachlorobiphenyl cis-Prallethrin 0.006237457039408202 9 +2,3,3',4,5,6-Hexachlorobiphenyl cis-Prallethrin 0.007652175961044482 10 +2,3,3',4',5',6-Hexachlorobiphenyl cis-Prallethrin 0.0068538769271734796 10 +2,3,3',4',5,6-Hexachlorobiphenyl cis-Prallethrin 0.0031681140449863064 5 +2,3,3',4',5,5',6-Heptachlorobiphenyl cis-Prallethrin 0.006266692013266459 8 +cis-Prallethrin cis-Prallethrin 1.0 51 +trans-Prallethrin cis-Prallethrin 0.029883651780101477 22 +cis-Resmethrin cis-Prallethrin 0.00013106734393200184 1 +trans-Resmethrin cis-Prallethrin 0.030740990560095605 12 +cis-Tetramethrin cis-Prallethrin 0.6514781796149919 5 +trans-Tetramethrin cis-Prallethrin 0.6301533442137617 8 +Bifenthrin cis-Prallethrin 0.003261503367717151 3 +Fenpropathrin cis-Prallethrin 0.00019507746961300301 1 +cis-Phenothrin cis-Prallethrin 0.10108132995280884 16 +trans-Phenothrin cis-Prallethrin 0.087260298104706 15 +cis-Cyphenothrin cis-Prallethrin 0.0005324119092670709 2 +cis-Fenvalerate cis-Prallethrin 0.0028634524542547183 2 +trans-Fenvalerate cis-Prallethrin 0.0026881956053931176 3 +Deltamethrin cis-Prallethrin 0.0003469873587660923 2 +Chlorpyrifos oxon cis-Prallethrin 0.03286218075488606 11 +lambda-Cyhalothrin cis-Prallethrin 0.000234838316982406 1 +Tefluthrin cis-Prallethrin 0.0015368278642350036 3 +Transfluthrin cis-Prallethrin 0.039346964365414246 8 +cis-Permethrin cis-Prallethrin 0.08156055344323465 10 +trans-Permethrin cis-Prallethrin 0.0865109104361334 10 +cis-Allethrin cis-Prallethrin 0.12135892894859673 21 +trans-Allethrin cis-Prallethrin 0.05327675473759327 19 +cis-Cypermethrin_isomer1 cis-Prallethrin 0.04698032223396041 8 +trans-Cypermethrin_isomer1 cis-Prallethrin 0.023193120799134045 7 +cis-Cypermethrin_isomer2 cis-Prallethrin 0.03290479436964032 9 +trans-Cypermethrin_isomer2 cis-Prallethrin 0.04916999319976155 8 +cis-Cyfluthrin_isomer1 cis-Prallethrin 0.08013774489001832 4 +trans-Cyfluthrin_isomer1 cis-Prallethrin 0.0677580258723514 5 +cis-Cyfluthrin_isomer2 cis-Prallethrin 0.002220123357369386 3 +trans-Cyfluthrin_Isomer2 cis-Prallethrin 0.0013587727046320513 4 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin cis-Prallethrin 0.033080734203067105 13 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin cis-Prallethrin 0.02138550639731253 8 +Benzyl benzoate cis-Prallethrin 0.005719636457352667 3 +Benzyl cinnamate cis-Prallethrin 0.007546322764997453 4 +Benzyl salicylate cis-Prallethrin 0.0002201768530370416 1 +Eucalyptol cis-Prallethrin 0.0014581453949726567 1 +Limonene cis-Prallethrin 0.00011102776667432498 1 +Cashmeran cis-Prallethrin 0.00038936244362004616 1 +Iprovalicarb isomer 2 cis-Prallethrin 0.4013442810183225 8 +Thiobencarb cis-Prallethrin 0.0015301107312435994 5 +Linuron cis-Prallethrin 0.20611862545431398 19 +Metobromuron cis-Prallethrin 0.015074991726170276 9 +Monolinuron cis-Prallethrin 0.0016705890153462064 2 +Benalaxyl cis-Prallethrin 0.0005550138122744786 2 +Benzoximate cis-Prallethrin 0.009629000344144953 4 +Boscalid cis-Prallethrin 0.0008968183313549648 4 +Myclobutanil cis-Prallethrin 0.0022579591872726778 6 +Oxadixyl cis-Prallethrin 0.00203109124366647 2 +Picoxystrobin cis-Prallethrin 0.0171617556214202 6 +Piperonyl butoxide cis-Prallethrin 0.001685403281690399 2 +Rotenone cis-Prallethrin 0.0010475293607288046 7 +Enilconazole cis-Prallethrin 0.02400902079801226 15 +Bupirimate cis-Prallethrin 0.0013499037018827116 1 +Buprofezin cis-Prallethrin 0.005383288119288846 4 +Carboxin cis-Prallethrin 0.0009399953876080616 3 +Ethofumesate cis-Prallethrin 0.1107515398999193 21 +Fenamidone cis-Prallethrin 0.02063893548098056 6 +Perylene trans-Prallethrin 0.0013033208643460548 1 +Phenanthrene trans-Prallethrin 0.0007854377313467713 2 +Anthracene trans-Prallethrin 0.0008118258545226243 2 +Acenaphthene trans-Prallethrin 0.0016266957308763057 2 +Fluoranthene trans-Prallethrin 0.0006922049141886986 1 +Pyrene trans-Prallethrin 0.0007133330195006885 1 +para-Terphenyl trans-Prallethrin 0.005228326664095495 2 +Benzo[b]naphtho[2,1-d]thiophene trans-Prallethrin 0.0011255364728013084 2 +2,3-Benzofluorene trans-Prallethrin 0.00010990089559124346 1 +Benzo(k)fluoranthene trans-Prallethrin 0.0014031076647894344 1 +Indeno[1,2,3-cd]pyrene trans-Prallethrin 0.002072345301145367 2 +Dibenzanthracene trans-Prallethrin 0.009360749439890965 4 +Benzophenone trans-Prallethrin 0.00025554006092283173 1 +4-Methylbenzophenone trans-Prallethrin 0.0001690862014307517 1 +2,4,6-Tribromophenol trans-Prallethrin 0.0038902884646833144 2 +2,6-Dichloro-4-nitroaniline trans-Prallethrin 0.0015897128827452962 1 +1-Methylphenanthrene trans-Prallethrin 0.0017326791633513713 2 +Triclosan trans-Prallethrin 0.00842200878160695 8 +Drometrizole trans-Prallethrin 0.0037673795631440175 4 +Enzacamene trans-Prallethrin 0.005656988752585459 14 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol trans-Prallethrin 0.00025281622414397725 2 +Octrizole trans-Prallethrin 0.0015592817000434724 3 +1,2,7,9-Tetrachlorodibenzofuran trans-Prallethrin 0.004726577352144622 4 +2,2',3,4,5,5',6-Heptachlorobiphenyl trans-Prallethrin 0.026221292473624758 7 +2,4,6-Trichlorobiphenyl trans-Prallethrin 0.005173153219223006 9 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl trans-Prallethrin 0.02909336749532583 3 +Mirex trans-Prallethrin 0.0005009776586621695 1 +beta-Hexachlorocyclohexane trans-Prallethrin 0.024560769653802435 13 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane trans-Prallethrin 0.027858793345905162 16 +Lindane trans-Prallethrin 0.030861914907322544 15 +delta-Hexachlorocyclohexane trans-Prallethrin 0.029675825233905096 16 +epsilon-Hexachlorocyclohexane trans-Prallethrin 0.04291197786423618 17 +Pentachlorobenzene trans-Prallethrin 0.003669133510119026 2 +Hexachlorobenzene trans-Prallethrin 0.05627206815291577 4 +2,4'-Dichlorodiphenyldichloroethylene trans-Prallethrin 0.024999412115518895 12 +2,4'-Dichlorodiphenyldichloroethane trans-Prallethrin 0.0016401615574403532 7 +2,4'-Dichlorodiphenyltrichloroethane trans-Prallethrin 0.0014190187431278002 6 +1,2,7,9-Tetrachlorodibenzo-p-dioxin trans-Prallethrin 0.00020725385661061132 1 +2,4,4'-Trichlorobiphenyl trans-Prallethrin 0.005077319395963126 9 +2,2',4,5,5'-Pentachlorobiphenyl trans-Prallethrin 0.03788608372676452 10 +2,3',4,4',5-Pentachlorobiphenyl trans-Prallethrin 0.04186367856976139 8 +2,2',3,4,4',5'-Hexachlorobiphenyl trans-Prallethrin 0.04328962739442617 6 +2,2',4,4',5,5'-Hexachlorobiphenyl trans-Prallethrin 0.012598117223228159 6 +2,2',3,4,4',5,5'-Heptachlorobiphenyl trans-Prallethrin 0.03672905727843496 7 +2,2',5,5'-Tetrachlorobiphenyl trans-Prallethrin 0.008261710621601874 14 +2,3',4,6-Tetrachlorobiphenyl trans-Prallethrin 0.00795429575939903 10 +2,3',5',6-Tetrachlorobiphenyl trans-Prallethrin 0.006764666981149781 9 +2,2',3,4',5-Pentachlorobiphenyl trans-Prallethrin 0.036997400350402915 12 +2,3,3',4,5-Pentachlorobiphenyl trans-Prallethrin 0.03823460564130744 9 +3,3',4,5,5'-Pentachlorobiphenyl trans-Prallethrin 0.04257877941189913 8 +2,3',4,4',5',6-Hexachlorobiphenyl trans-Prallethrin 0.04070557474004948 7 +2,3,3',4,5,6-Hexachlorobiphenyl trans-Prallethrin 0.0245333653090522 12 +2,3,3',4',5',6-Hexachlorobiphenyl trans-Prallethrin 0.04261001920345955 6 +2,3,3',4',5,6-Hexachlorobiphenyl trans-Prallethrin 0.029989200167041336 4 +2,3,3',4',5,5',6-Heptachlorobiphenyl trans-Prallethrin 0.04396244419342662 7 +cis-Prallethrin trans-Prallethrin 0.029883651780101477 22 +trans-Prallethrin trans-Prallethrin 1.0 58 +cis-Resmethrin trans-Prallethrin 0.0006772060632558056 2 +trans-Resmethrin trans-Prallethrin 0.007402963350309884 9 +cis-Tetramethrin trans-Prallethrin 0.05111055574636295 12 +trans-Tetramethrin trans-Prallethrin 0.09161271571590394 9 +Bifenthrin trans-Prallethrin 0.07853689366682451 7 +Fenpropathrin trans-Prallethrin 0.029239338526062607 9 +cis-Phenothrin trans-Prallethrin 0.05223458859100331 16 +trans-Phenothrin trans-Prallethrin 0.055874021961588576 15 +cis-Cyphenothrin trans-Prallethrin 0.022117184798584648 8 +cis-Fenvalerate trans-Prallethrin 0.06566383897851348 6 +trans-Fenvalerate trans-Prallethrin 0.06427611401493616 6 +Deltamethrin trans-Prallethrin 0.014164960396881358 10 +Chlorpyrifos oxon trans-Prallethrin 0.010317662859512727 9 +Tefluthrin trans-Prallethrin 0.08643066111742982 7 +Transfluthrin trans-Prallethrin 0.07469520884073658 9 +cis-Permethrin trans-Prallethrin 0.10884442362930746 12 +trans-Permethrin trans-Prallethrin 0.1106620836715216 12 +cis-Allethrin trans-Prallethrin 0.2025012402937715 21 +trans-Allethrin trans-Prallethrin 0.3591598407089733 24 +cis-Cypermethrin_isomer1 trans-Prallethrin 0.041834751404026344 12 +trans-Cypermethrin_isomer1 trans-Prallethrin 0.09492850973517843 10 +cis-Cypermethrin_isomer2 trans-Prallethrin 0.07562530534171241 14 +trans-Cypermethrin_isomer2 trans-Prallethrin 0.06983720325313171 16 +cis-Cyfluthrin_isomer1 trans-Prallethrin 0.04598018451735811 12 +trans-Cyfluthrin_isomer1 trans-Prallethrin 0.04913175479830969 12 +cis-Cyfluthrin_isomer2 trans-Prallethrin 0.037664824416538525 12 +trans-Cyfluthrin_Isomer2 trans-Prallethrin 0.04684630597210184 11 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin trans-Prallethrin 0.010505713463362515 5 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin trans-Prallethrin 0.0028467821723110616 4 +Estragole trans-Prallethrin 0.002127049413862437 3 +Benzyl benzoate trans-Prallethrin 0.0047553076771636735 2 +Benzyl cinnamate trans-Prallethrin 0.004251734690992669 7 +Benzyl salicylate trans-Prallethrin 0.00038855460944371635 2 +Camphor trans-Prallethrin 0.0016166761350245743 3 +Eucalyptol trans-Prallethrin 0.00312146112580816 4 +Coumarin trans-Prallethrin 0.00034880452255593817 2 +Isomethyl-alpha-ionone trans-Prallethrin 0.0007360793815587808 3 +delta-Iraldeine trans-Prallethrin 0.0011013791304466778 4 +Safrole trans-Prallethrin 0.001122677398640478 3 +Cashmeran trans-Prallethrin 0.0010135312700468373 6 +Celestolide trans-Prallethrin 0.0008439436383566043 2 +Phantolide trans-Prallethrin 0.0011865931212605295 2 +Iprovalicarb isomer 2 trans-Prallethrin 0.039143215618800055 8 +Propham trans-Prallethrin 0.0011097969371713298 2 +Thiobencarb trans-Prallethrin 0.006054431893508146 7 +Isoprocarb trans-Prallethrin 0.00019878922390569468 1 +Linuron trans-Prallethrin 0.03557504466901974 18 +Metobromuron trans-Prallethrin 0.024779281420645814 11 +Monolinuron trans-Prallethrin 0.014204905128439953 2 +Pirimicarb trans-Prallethrin 0.017644649262157384 3 +Benalaxyl trans-Prallethrin 0.018914018261736408 7 +Benzoximate trans-Prallethrin 0.0825283934910909 18 +Boscalid trans-Prallethrin 0.08155552167578792 8 +Myclobutanil trans-Prallethrin 0.010006326746326679 15 +Oxadixyl trans-Prallethrin 0.03423536247357543 11 +Picoxystrobin trans-Prallethrin 0.1802212152517794 11 +Piperonyl butoxide trans-Prallethrin 0.0012798898629783316 3 +Terbumeton trans-Prallethrin 0.001051516209969378 4 +Rotenone trans-Prallethrin 0.008010396793296681 5 +Enilconazole trans-Prallethrin 0.00883612840842191 11 +Bupirimate trans-Prallethrin 0.029832153926562608 17 +Buprofezin trans-Prallethrin 0.05794797972382112 15 +Carboxin trans-Prallethrin 0.0027450427367034 4 +Ethofumesate trans-Prallethrin 0.019419082590888044 20 +Fenamidone trans-Prallethrin 0.0636896775821581 18 +Fluoranthene cis-Resmethrin 0.0010458740776453567 1 +Pyrene cis-Resmethrin 0.0008024848135523566 1 +para-Terphenyl cis-Resmethrin 0.002052216053596892 1 +2,3-Benzofluorene cis-Resmethrin 0.00013599492988939984 1 +Dibenzanthracene cis-Resmethrin 0.005501918788031184 2 +1-Methylphenanthrene cis-Resmethrin 0.0001384855763705372 1 +Triclosan cis-Resmethrin 0.0006418263323652308 2 +Drometrizole cis-Resmethrin 0.0004111783980151461 1 +Enzacamene cis-Resmethrin 0.008791204656297544 6 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol cis-Resmethrin 0.011728802879657243 13 +Octrizole cis-Resmethrin 0.001689230962480834 4 +1,2,7,9-Tetrachlorodibenzofuran cis-Resmethrin 0.0019728610253877447 1 +beta-Hexachlorocyclohexane cis-Resmethrin 0.0020020946103146238 7 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane cis-Resmethrin 0.009773340169627024 11 +Lindane cis-Resmethrin 0.010851037908623639 11 +delta-Hexachlorocyclohexane cis-Resmethrin 0.011920421789076282 12 +epsilon-Hexachlorocyclohexane cis-Resmethrin 0.009849655538273909 11 +2,4'-Dichlorodiphenyldichloroethane cis-Resmethrin 0.002333408360637325 6 +1,2,7,9-Tetrachlorodibenzo-p-dioxin cis-Resmethrin 0.003136199248490238 1 +cis-Prallethrin cis-Resmethrin 0.00013106734393200184 1 +trans-Prallethrin cis-Resmethrin 0.0006772060632558056 2 +cis-Resmethrin cis-Resmethrin 1.0 72 +cis-Tetramethrin cis-Resmethrin 0.0005391908239675335 2 +Bifenthrin cis-Resmethrin 0.0016471853734063295 2 +Fenpropathrin cis-Resmethrin 0.09763438819193684 27 +cis-Cyphenothrin cis-Resmethrin 0.10958871035059228 27 +trans-Cyphenothrin cis-Resmethrin 0.00012694260044837188 1 +Flucythrinate_isomer1 cis-Resmethrin 0.01933731249250912 12 +Flucythrinate_isomer2 cis-Resmethrin 0.016410003165109276 10 +cis-Fenvalerate cis-Resmethrin 0.08837984566205984 18 +trans-Fenvalerate cis-Resmethrin 0.054584475547085065 21 +Deltamethrin cis-Resmethrin 0.028216886753918702 18 +Chlorpyrifos oxon cis-Resmethrin 0.00011286789432447365 1 +lambda-Cyhalothrin cis-Resmethrin 0.024189360640673858 7 +Tefluthrin cis-Resmethrin 0.01021825246601301 10 +Transfluthrin cis-Resmethrin 0.08931944275356023 20 +cis-Permethrin cis-Resmethrin 0.042409228421963124 4 +trans-Permethrin cis-Resmethrin 0.05338998044614797 4 +trans-Allethrin cis-Resmethrin 5.7118696459397096e-05 1 +cis-Cypermethrin_isomer1 cis-Resmethrin 0.0023211547471781277 5 +trans-Cypermethrin_isomer1 cis-Resmethrin 0.0125184598981917 8 +cis-Cypermethrin_isomer2 cis-Resmethrin 0.007861544301904418 9 +trans-Cypermethrin_isomer2 cis-Resmethrin 0.009846256433076699 9 +cis-Cyfluthrin_isomer1 cis-Resmethrin 0.00810431048532811 3 +trans-Cyfluthrin_isomer1 cis-Resmethrin 0.010412854397123392 9 +cis-Cyfluthrin_isomer2 cis-Resmethrin 0.02871807054081071 15 +trans-Cyfluthrin_Isomer2 cis-Resmethrin 0.020447594571578555 15 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin cis-Resmethrin 0.0007075549559427615 1 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin cis-Resmethrin 0.0002216785845048378 1 +Estragole cis-Resmethrin 0.0005396116797134583 1 +Benzyl cinnamate cis-Resmethrin 0.0004898785674080695 1 +Camphor cis-Resmethrin 0.002541276054406618 1 +Eucalyptol cis-Resmethrin 0.0013451642398587971 2 +Limonene cis-Resmethrin 0.009553026804786426 4 +Isomethyl-alpha-ionone cis-Resmethrin 0.011559536024508018 4 +delta-Iraldeine cis-Resmethrin 0.00021922877374864208 1 +Safrole cis-Resmethrin 0.004392932474603762 1 +Cashmeran cis-Resmethrin 0.011300713642774286 5 +Celestolide cis-Resmethrin 0.003981512561481752 5 +Phantolide cis-Resmethrin 0.004966838998240474 5 +Propham cis-Resmethrin 0.002619814295698977 1 +Propoxur cis-Resmethrin 0.0003076680300638027 1 +Thiobencarb cis-Resmethrin 0.01299847496995097 3 +Isoprocarb cis-Resmethrin 0.0006089887598040269 1 +Linuron cis-Resmethrin 0.005768712958645829 3 +Metobromuron cis-Resmethrin 0.004251016141452469 2 +Monolinuron cis-Resmethrin 0.006675381988716861 2 +Pirimicarb cis-Resmethrin 0.009846931099877181 3 +Benalaxyl cis-Resmethrin 0.004338878516638552 8 +Boscalid cis-Resmethrin 0.009450725784639307 6 +Myclobutanil cis-Resmethrin 0.002139789802152238 9 +Oxadixyl cis-Resmethrin 0.013184720087478377 11 +Picoxystrobin cis-Resmethrin 0.11960967998065795 17 +Piperonyl butoxide cis-Resmethrin 0.022575745595055773 16 +Terbumeton cis-Resmethrin 0.004001282247350807 5 +Rotenone cis-Resmethrin 0.018296198674142228 12 +Enilconazole cis-Resmethrin 0.017734356186473028 7 +Acibenzolar-S-methyl cis-Resmethrin 0.0012158163309396387 1 +Bupirimate cis-Resmethrin 0.025451170594617205 14 +Buprofezin cis-Resmethrin 0.03535835570179961 27 +Ethofumesate cis-Resmethrin 0.05709016637373399 9 +Fenamidone cis-Resmethrin 0.004385623187808619 8 +2,4,6-Tribromophenol trans-Resmethrin 0.0645295939337865 11 +2,6-Dichloro-4-nitroaniline trans-Resmethrin 0.0007985905428104143 3 +1-Methylphenanthrene trans-Resmethrin 0.00013116474367623704 1 +Triclosan trans-Resmethrin 0.02998443430167005 10 +Drometrizole trans-Resmethrin 0.00045071658769133303 1 +Enzacamene trans-Resmethrin 0.0004756461086871554 1 +1,2,7,9-Tetrachlorodibenzofuran trans-Resmethrin 0.010907092449349433 7 +2,2',3,4,5,5',6-Heptachlorobiphenyl trans-Resmethrin 0.013097100266516908 15 +2,4,6-Trichlorobiphenyl trans-Resmethrin 0.002736222845087693 5 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl trans-Resmethrin 0.0931738830367244 17 +Mirex trans-Resmethrin 0.008327744432042726 9 +epsilon-Hexachlorocyclohexane trans-Resmethrin 0.0013806677295396437 3 +Pentachlorobenzene trans-Resmethrin 0.0007251568919160561 1 +Hexachlorobenzene trans-Resmethrin 0.0047168027292639235 5 +2,4'-Dichlorodiphenyldichloroethylene trans-Resmethrin 0.0033197873370314646 7 +2,4'-Dichlorodiphenyltrichloroethane trans-Resmethrin 0.03862276988402383 16 +1,2,7,9-Tetrachlorodibenzo-p-dioxin trans-Resmethrin 0.1420725165133882 7 +2,4,4'-Trichlorobiphenyl trans-Resmethrin 0.003167337253660638 4 +2,2',4,5,5'-Pentachlorobiphenyl trans-Resmethrin 0.009090124412868628 15 +2,3',4,4',5-Pentachlorobiphenyl trans-Resmethrin 0.007955722870326398 11 +2,2',3,4,4',5'-Hexachlorobiphenyl trans-Resmethrin 0.02862391481367022 18 +2,2',4,4',5,5'-Hexachlorobiphenyl trans-Resmethrin 0.035407316544381014 25 +2,2',3,4,4',5,5'-Heptachlorobiphenyl trans-Resmethrin 0.019067975355701296 21 +2,2',5,5'-Tetrachlorobiphenyl trans-Resmethrin 0.015267347768118998 11 +2,3',4,6-Tetrachlorobiphenyl trans-Resmethrin 0.0166494644827081 7 +2,3',5',6-Tetrachlorobiphenyl trans-Resmethrin 0.015226082499855931 5 +2,2',3,4',5-Pentachlorobiphenyl trans-Resmethrin 0.009669658634286853 16 +2,3,3',4,5-Pentachlorobiphenyl trans-Resmethrin 0.007520104721504909 10 +3,3',4,5,5'-Pentachlorobiphenyl trans-Resmethrin 0.008091310355440796 11 +2,3',4,4',5',6-Hexachlorobiphenyl trans-Resmethrin 0.038621400398994275 19 +2,3,3',4,5,6-Hexachlorobiphenyl trans-Resmethrin 0.0307605805242275 18 +2,3,3',4',5',6-Hexachlorobiphenyl trans-Resmethrin 0.039105194101706826 20 +2,3,3',4',5,6-Hexachlorobiphenyl trans-Resmethrin 0.03485806906847355 16 +2,3,3',4',5,5',6-Heptachlorobiphenyl trans-Resmethrin 0.02007959217120453 17 +cis-Prallethrin trans-Resmethrin 0.030740990560095605 12 +trans-Prallethrin trans-Resmethrin 0.007402963350309884 9 +trans-Resmethrin trans-Resmethrin 1.0 59 +cis-Tetramethrin trans-Resmethrin 0.03905456744344298 16 +trans-Tetramethrin trans-Resmethrin 0.15873752063982366 13 +Bifenthrin trans-Resmethrin 0.007051586389605143 5 +cis-Phenothrin trans-Resmethrin 0.03926225398994706 18 +trans-Phenothrin trans-Resmethrin 0.03762100453940895 19 +Chlorpyrifos oxon trans-Resmethrin 0.15765608008733442 13 +Transfluthrin trans-Resmethrin 0.018864203603068702 5 +cis-Permethrin trans-Resmethrin 0.014078264798861985 11 +trans-Permethrin trans-Resmethrin 0.016086834166450747 11 +cis-Allethrin trans-Resmethrin 0.24140260808906705 14 +trans-Allethrin trans-Resmethrin 0.006606834139780123 4 +cis-Cypermethrin_isomer1 trans-Resmethrin 0.0536177315679022 10 +trans-Cypermethrin_isomer1 trans-Resmethrin 0.009833349142422258 13 +cis-Cypermethrin_isomer2 trans-Resmethrin 0.027431358286799296 10 +trans-Cypermethrin_isomer2 trans-Resmethrin 0.06848610077345639 11 +cis-Cyfluthrin_isomer1 trans-Resmethrin 0.0016451029146987738 7 +trans-Cyfluthrin_isomer1 trans-Resmethrin 0.0007018494048468998 3 +cis-Cyfluthrin_isomer2 trans-Resmethrin 0.0018429818698026978 2 +trans-Cyfluthrin_Isomer2 trans-Resmethrin 0.00034187486885096035 2 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin trans-Resmethrin 0.019908021958920937 9 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin trans-Resmethrin 0.015508469685591707 11 +Estragole trans-Resmethrin 0.00012762274829160439 1 +Benzyl benzoate trans-Resmethrin 0.00020303789155360898 1 +Camphor trans-Resmethrin 0.00019891992529800164 1 +Eucalyptol trans-Resmethrin 0.00010139452406488146 1 +Limonene trans-Resmethrin 0.00216265003343912 1 +delta-Iraldeine trans-Resmethrin 0.00017328742335678477 1 +Cashmeran trans-Resmethrin 0.0006379074671617262 1 +Iprovalicarb isomer 2 trans-Resmethrin 0.07229969669967486 16 +Propham trans-Resmethrin 0.00340905273676748 1 +Thiobencarb trans-Resmethrin 0.014716176516125926 2 +Linuron trans-Resmethrin 0.0037174825292786593 11 +Metobromuron trans-Resmethrin 0.004317261931294845 6 +Benzoximate trans-Resmethrin 0.0009623968644113033 3 +Boscalid trans-Resmethrin 0.006823020404139998 5 +Myclobutanil trans-Resmethrin 0.00012768960291600575 1 +Terbumeton trans-Resmethrin 4.407551285903645e-05 1 +Rotenone trans-Resmethrin 0.004778336991663091 4 +Enilconazole trans-Resmethrin 0.0009206912390522997 4 +Acibenzolar-S-methyl trans-Resmethrin 0.00012396508159524317 1 +Bupirimate trans-Resmethrin 0.0003054262734405695 1 +Buprofezin trans-Resmethrin 7.680499228414228e-05 1 +Carboxin trans-Resmethrin 0.00014562764143700175 1 +Ethofumesate trans-Resmethrin 7.229946821543246e-05 1 +Fenamidone trans-Resmethrin 0.0037438584101095406 3 +Phenanthrene cis-Tetramethrin 0.006232702850984442 1 +Anthracene cis-Tetramethrin 0.008948660090325545 1 +Fluoranthene cis-Tetramethrin 0.009988254344532654 2 +Pyrene cis-Tetramethrin 0.012674973593727483 2 +para-Terphenyl cis-Tetramethrin 0.003063179247248714 1 +Benzo[b]naphtho[2,1-d]thiophene cis-Tetramethrin 0.0071584338543377755 2 +4-Methylbenzophenone cis-Tetramethrin 0.0009573008464373306 2 +2,6-Dichloro-4-nitroaniline cis-Tetramethrin 0.0031969599056281615 3 +Triclosan cis-Tetramethrin 0.002845154882100489 5 +Drometrizole cis-Tetramethrin 0.0005103694433598911 1 +Enzacamene cis-Tetramethrin 0.002983086065761608 5 +Octrizole cis-Tetramethrin 0.00034755766944904396 1 +1,2,7,9-Tetrachlorodibenzofuran cis-Tetramethrin 0.006166192116458275 6 +2,2',3,4,5,5',6-Heptachlorobiphenyl cis-Tetramethrin 0.0019427854466459336 3 +2,4,6-Trichlorobiphenyl cis-Tetramethrin 0.05522477374415738 2 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl cis-Tetramethrin 0.003038423326566467 4 +Mirex cis-Tetramethrin 0.0005454500204245235 1 +beta-Hexachlorocyclohexane cis-Tetramethrin 0.004354854118193347 6 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane cis-Tetramethrin 0.012993237791921538 4 +Lindane cis-Tetramethrin 0.013565699072619015 4 +delta-Hexachlorocyclohexane cis-Tetramethrin 0.013153502505526337 4 +epsilon-Hexachlorocyclohexane cis-Tetramethrin 0.013578946980787886 4 +Hexachlorobenzene cis-Tetramethrin 0.006584794788076274 3 +2,4'-Dichlorodiphenyldichloroethylene cis-Tetramethrin 0.0023598381607388245 4 +2,4'-Dichlorodiphenyldichloroethane cis-Tetramethrin 0.026743149775712866 9 +2,4'-Dichlorodiphenyltrichloroethane cis-Tetramethrin 0.0035926193295685704 6 +1,2,7,9-Tetrachlorodibenzo-p-dioxin cis-Tetramethrin 0.01219151723262968 5 +2,4,4'-Trichlorobiphenyl cis-Tetramethrin 0.0766325404469888 2 +2,2',4,5,5'-Pentachlorobiphenyl cis-Tetramethrin 0.004645716150506877 6 +2,3',4,4',5-Pentachlorobiphenyl cis-Tetramethrin 0.0026850816095956844 2 +2,2',3,4,4',5'-Hexachlorobiphenyl cis-Tetramethrin 0.001466185454669519 2 +2,2',4,4',5,5'-Hexachlorobiphenyl cis-Tetramethrin 0.011390403053609726 7 +2,2',3,4,4',5,5'-Heptachlorobiphenyl cis-Tetramethrin 0.0020759193435894753 4 +2,2',5,5'-Tetrachlorobiphenyl cis-Tetramethrin 0.03434572301144769 5 +2,3',4,6-Tetrachlorobiphenyl cis-Tetramethrin 0.04737074997446784 5 +2,3',5',6-Tetrachlorobiphenyl cis-Tetramethrin 0.040865069323637156 5 +2,2',3,4',5-Pentachlorobiphenyl cis-Tetramethrin 0.003493127856843652 6 +2,3,3',4,5-Pentachlorobiphenyl cis-Tetramethrin 0.003929331964169371 2 +3,3',4,5,5'-Pentachlorobiphenyl cis-Tetramethrin 0.002799655400714506 2 +2,3',4,4',5',6-Hexachlorobiphenyl cis-Tetramethrin 0.002916203812615412 3 +2,3,3',4,5,6-Hexachlorobiphenyl cis-Tetramethrin 0.003832487629522929 4 +2,3,3',4',5',6-Hexachlorobiphenyl cis-Tetramethrin 0.003105912123022258 3 +2,3,3',4',5,6-Hexachlorobiphenyl cis-Tetramethrin 0.002732235407677882 3 +2,3,3',4',5,5',6-Heptachlorobiphenyl cis-Tetramethrin 0.0018963481718301239 5 +cis-Prallethrin cis-Tetramethrin 0.6514781796149919 5 +trans-Prallethrin cis-Tetramethrin 0.05111055574636295 12 +cis-Resmethrin cis-Tetramethrin 0.0005391908239675335 2 +trans-Resmethrin cis-Tetramethrin 0.03905456744344298 16 +cis-Tetramethrin cis-Tetramethrin 1.0 39 +trans-Tetramethrin cis-Tetramethrin 0.9532742499688943 16 +Bifenthrin cis-Tetramethrin 0.007384419838250493 2 +Fenpropathrin cis-Tetramethrin 0.0014508364150274998 4 +cis-Phenothrin cis-Tetramethrin 0.1295984470873794 8 +trans-Phenothrin cis-Tetramethrin 0.10950762689233386 7 +cis-Cyphenothrin cis-Tetramethrin 0.002051884374094819 2 +cis-Fenvalerate cis-Tetramethrin 0.006019253181389296 3 +trans-Fenvalerate cis-Tetramethrin 0.006353763609458325 3 +Deltamethrin cis-Tetramethrin 0.0019499252455404377 3 +Chlorpyrifos oxon cis-Tetramethrin 0.007193791391804408 12 +lambda-Cyhalothrin cis-Tetramethrin 0.003780384292726587 1 +Tefluthrin cis-Tetramethrin 0.030500594766440865 5 +Transfluthrin cis-Tetramethrin 0.01931456542346493 7 +cis-Permethrin cis-Tetramethrin 0.12388161337898185 12 +trans-Permethrin cis-Tetramethrin 0.12356067087729417 12 +cis-Allethrin cis-Tetramethrin 0.11909612478348428 9 +trans-Allethrin cis-Tetramethrin 0.06277490612259704 8 +cis-Cypermethrin_isomer1 cis-Tetramethrin 0.053484261802202004 11 +trans-Cypermethrin_isomer1 cis-Tetramethrin 0.028236162408538004 11 +cis-Cypermethrin_isomer2 cis-Tetramethrin 0.056662959694419944 12 +trans-Cypermethrin_isomer2 cis-Tetramethrin 0.04212977232081893 11 +cis-Cyfluthrin_isomer1 cis-Tetramethrin 0.01295578304473631 8 +trans-Cyfluthrin_isomer1 cis-Tetramethrin 0.017630453898481453 9 +cis-Cyfluthrin_isomer2 cis-Tetramethrin 0.0052033706454857175 6 +trans-Cyfluthrin_Isomer2 cis-Tetramethrin 0.016658813092193626 9 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin cis-Tetramethrin 0.023170626916399335 6 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin cis-Tetramethrin 0.023507345894610412 7 +Estragole cis-Tetramethrin 0.002025983271315934 2 +Benzyl benzoate cis-Tetramethrin 0.0028042720985656474 3 +Benzyl cinnamate cis-Tetramethrin 0.013086050699327424 4 +Camphor cis-Tetramethrin 0.00029209017779100317 2 +Eucalyptol cis-Tetramethrin 0.004229818171338263 4 +Coumarin cis-Tetramethrin 0.0002795208346979548 1 +Limonene cis-Tetramethrin 0.005756563767548278 1 +Isomethyl-alpha-ionone cis-Tetramethrin 0.0010594474705737892 2 +delta-Iraldeine cis-Tetramethrin 0.0021055910742523026 3 +Safrole cis-Tetramethrin 0.0015989009716308525 3 +Cashmeran cis-Tetramethrin 0.001310514492975328 4 +Celestolide cis-Tetramethrin 0.0015094788683293829 1 +Phantolide cis-Tetramethrin 0.001470115819155093 3 +Iprovalicarb isomer 2 cis-Tetramethrin 0.008418898918826878 6 +Propham cis-Tetramethrin 0.0023505820166090444 2 +Thiobencarb cis-Tetramethrin 0.0011231392012895198 2 +Linuron cis-Tetramethrin 0.26951751611744595 10 +Metobromuron cis-Tetramethrin 0.0075675652247256045 4 +Monolinuron cis-Tetramethrin 0.009432451240729929 4 +Pirimicarb cis-Tetramethrin 0.002291361263508933 4 +Benalaxyl cis-Tetramethrin 0.023864483144651186 5 +Benzoximate cis-Tetramethrin 0.020804372696754416 6 +Boscalid cis-Tetramethrin 0.0029890245234380276 7 +Myclobutanil cis-Tetramethrin 0.0037682576444781255 3 +Oxadixyl cis-Tetramethrin 0.008483766102857325 7 +Picoxystrobin cis-Tetramethrin 0.18103539491344753 11 +Piperonyl butoxide cis-Tetramethrin 0.0001206559828145881 1 +Terbumeton cis-Tetramethrin 0.0004423900423122561 2 +Rotenone cis-Tetramethrin 0.004436235853227986 6 +Enilconazole cis-Tetramethrin 0.00041941564558454754 2 +Bupirimate cis-Tetramethrin 7.272948542411912e-05 1 +Buprofezin cis-Tetramethrin 0.0009284355178310872 3 +Carboxin cis-Tetramethrin 0.000936832958897251 3 +Ethofumesate cis-Tetramethrin 0.03214626486385592 4 +Fenamidone cis-Tetramethrin 0.01457741637519401 10 +Triclosan trans-Tetramethrin 0.0019004344500690158 3 +1,2,7,9-Tetrachlorodibenzofuran trans-Tetramethrin 0.004258204166257004 4 +2,4,6-Trichlorobiphenyl trans-Tetramethrin 0.0532991867074184 3 +Mirex trans-Tetramethrin 0.0003682202891908924 3 +beta-Hexachlorocyclohexane trans-Tetramethrin 0.0002168419337703628 1 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane trans-Tetramethrin 0.006807400053925379 5 +Lindane trans-Tetramethrin 0.008318374841635078 5 +delta-Hexachlorocyclohexane trans-Tetramethrin 0.0064656823897307905 4 +epsilon-Hexachlorocyclohexane trans-Tetramethrin 0.00754684892670206 4 +Hexachlorobenzene trans-Tetramethrin 0.006424350085433042 1 +2,4'-Dichlorodiphenyldichloroethylene trans-Tetramethrin 0.0018110715447547208 3 +2,4'-Dichlorodiphenyldichloroethane trans-Tetramethrin 0.01164466627359746 2 +2,4'-Dichlorodiphenyltrichloroethane trans-Tetramethrin 0.005939235644462146 5 +1,2,7,9-Tetrachlorodibenzo-p-dioxin trans-Tetramethrin 0.011269376183956918 5 +2,4,4'-Trichlorobiphenyl trans-Tetramethrin 0.0736584366802906 3 +2,2',4,5,5'-Pentachlorobiphenyl trans-Tetramethrin 0.006441885704745728 6 +2,3',4,4',5-Pentachlorobiphenyl trans-Tetramethrin 0.003594888733702625 2 +2,2',3,4,4',5'-Hexachlorobiphenyl trans-Tetramethrin 0.002139813993667054 1 +2,2',4,4',5,5'-Hexachlorobiphenyl trans-Tetramethrin 0.007671938772299916 5 +2,2',5,5'-Tetrachlorobiphenyl trans-Tetramethrin 0.03589167662570932 7 +2,3',4,6-Tetrachlorobiphenyl trans-Tetramethrin 0.048132178813309556 6 +2,3',5',6-Tetrachlorobiphenyl trans-Tetramethrin 0.04250892916116957 6 +2,2',3,4',5-Pentachlorobiphenyl trans-Tetramethrin 0.005297780707634716 6 +2,3,3',4,5-Pentachlorobiphenyl trans-Tetramethrin 0.005573266100628339 3 +3,3',4,5,5'-Pentachlorobiphenyl trans-Tetramethrin 0.0036463768678018428 2 +2,3',4,4',5',6-Hexachlorobiphenyl trans-Tetramethrin 0.00236513432530603 1 +2,3,3',4,5,6-Hexachlorobiphenyl trans-Tetramethrin 0.0035840589163938326 3 +2,3,3',4',5',6-Hexachlorobiphenyl trans-Tetramethrin 0.0027147050511408095 1 +2,3,3',4',5,6-Hexachlorobiphenyl trans-Tetramethrin 0.0028166969007038804 1 +cis-Prallethrin trans-Tetramethrin 0.6301533442137617 8 +trans-Prallethrin trans-Tetramethrin 0.09161271571590394 9 +trans-Resmethrin trans-Tetramethrin 0.15873752063982366 13 +cis-Tetramethrin trans-Tetramethrin 0.9532742499688943 16 +trans-Tetramethrin trans-Tetramethrin 1.0 22 +Bifenthrin trans-Tetramethrin 0.0008791248525757959 2 +cis-Phenothrin trans-Tetramethrin 0.14816267180406315 8 +trans-Phenothrin trans-Tetramethrin 0.12707199395023053 8 +cis-Cyphenothrin trans-Tetramethrin 0.0019198836845368984 1 +cis-Fenvalerate trans-Tetramethrin 0.006563146814461963 1 +trans-Fenvalerate trans-Tetramethrin 0.006898403125070447 2 +Deltamethrin trans-Tetramethrin 0.00038318090344144557 1 +Chlorpyrifos oxon trans-Tetramethrin 0.001503125640889427 3 +lambda-Cyhalothrin trans-Tetramethrin 0.004308959844709 1 +Tefluthrin trans-Tetramethrin 0.005097405542985425 3 +Transfluthrin trans-Tetramethrin 0.019413538985502413 4 +cis-Permethrin trans-Tetramethrin 0.1727833846046423 13 +trans-Permethrin trans-Tetramethrin 0.1810051570088992 13 +cis-Allethrin trans-Tetramethrin 0.2107016598057366 9 +trans-Allethrin trans-Tetramethrin 0.11060694114170153 7 +cis-Cypermethrin_isomer1 trans-Tetramethrin 0.08051482572339703 12 +trans-Cypermethrin_isomer1 trans-Tetramethrin 0.03247480402860132 9 +cis-Cypermethrin_isomer2 trans-Tetramethrin 0.07506513125966004 12 +trans-Cypermethrin_isomer2 trans-Tetramethrin 0.07357807016766678 10 +cis-Cyfluthrin_isomer1 trans-Tetramethrin 0.01289366456581464 4 +trans-Cyfluthrin_isomer1 trans-Tetramethrin 0.020535408588656223 9 +cis-Cyfluthrin_isomer2 trans-Tetramethrin 0.0070342195242616605 5 +trans-Cyfluthrin_Isomer2 trans-Tetramethrin 0.017918024196362032 8 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin trans-Tetramethrin 0.026259410755151466 4 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin trans-Tetramethrin 0.020948622220987253 3 +Iprovalicarb isomer 2 trans-Tetramethrin 0.026669767764726494 5 +Linuron trans-Tetramethrin 0.248936802285926 3 +Benalaxyl trans-Tetramethrin 0.021858803165012205 2 +Benzoximate trans-Tetramethrin 0.01900705429550748 7 +Boscalid trans-Tetramethrin 0.011722421778214583 5 +Myclobutanil trans-Tetramethrin 0.0005308654039047354 1 +Picoxystrobin trans-Tetramethrin 0.16286072719571115 8 +Rotenone trans-Tetramethrin 0.00367417146348745 6 +Enilconazole trans-Tetramethrin 0.0004363676228922826 2 +Bupirimate trans-Tetramethrin 0.00028660210775283905 1 +Buprofezin trans-Tetramethrin 0.0018722091075352389 2 +Ethofumesate trans-Tetramethrin 0.03139181669471074 5 +Fenamidone trans-Tetramethrin 0.01998288532279959 5 +Dicofol Bifenthrin 6.145939160975022e-05 1 +Triclosan Bifenthrin 0.15794394812112023 10 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Bifenthrin 0.0004969412759133775 3 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Bifenthrin 0.00011551806555657367 1 +beta-Hexachlorocyclohexane Bifenthrin 0.00790162109165923 4 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Bifenthrin 0.00398700484407781 3 +Lindane Bifenthrin 0.0012023156626173011 2 +epsilon-Hexachlorocyclohexane Bifenthrin 0.005989764735861975 3 +Hexachlorobenzene Bifenthrin 0.03831010946619976 2 +2,4'-Dichlorodiphenyldichloroethylene Bifenthrin 0.0013700479642903397 2 +2,4'-Dichlorodiphenyldichloroethane Bifenthrin 0.0015991594525753342 4 +2,4'-Dichlorodiphenyltrichloroethane Bifenthrin 0.0014926077559743415 3 +2,2',4,5,5'-Pentachlorobiphenyl Bifenthrin 0.00024625547748995466 1 +2,3',4,4',5-Pentachlorobiphenyl Bifenthrin 0.00029634964319224556 1 +2,2',3,4,4',5'-Hexachlorobiphenyl Bifenthrin 0.00232740853208565 2 +2,2',4,4',5,5'-Hexachlorobiphenyl Bifenthrin 0.008317392628536256 4 +2,2',5,5'-Tetrachlorobiphenyl Bifenthrin 0.0005628124979935698 1 +2,3',4,6-Tetrachlorobiphenyl Bifenthrin 0.0005615463490005897 1 +2,3',5',6-Tetrachlorobiphenyl Bifenthrin 0.0004771498134388796 1 +2,2',3,4',5-Pentachlorobiphenyl Bifenthrin 0.004117556048099876 2 +2,3,3',4,5-Pentachlorobiphenyl Bifenthrin 0.0004731378729453046 1 +3,3',4,5,5'-Pentachlorobiphenyl Bifenthrin 0.0003978579086981779 1 +2,3',4,4',5',6-Hexachlorobiphenyl Bifenthrin 0.0016943692088993785 1 +2,3,3',4,5,6-Hexachlorobiphenyl Bifenthrin 0.000773756026349221 2 +2,3,3',4',5',6-Hexachlorobiphenyl Bifenthrin 0.008940100073677999 4 +2,3,3',4',5,6-Hexachlorobiphenyl Bifenthrin 0.00195964707843927 1 +cis-Prallethrin Bifenthrin 0.003261503367717151 3 +trans-Prallethrin Bifenthrin 0.07853689366682451 7 +cis-Resmethrin Bifenthrin 0.0016471853734063295 2 +trans-Resmethrin Bifenthrin 0.007051586389605143 5 +cis-Tetramethrin Bifenthrin 0.007384419838250493 2 +trans-Tetramethrin Bifenthrin 0.0008791248525757959 2 +Bifenthrin Bifenthrin 1.0 21 +Fenpropathrin Bifenthrin 0.0002210126150886209 2 +cis-Phenothrin Bifenthrin 0.01162738967584876 2 +trans-Phenothrin Bifenthrin 0.011801618885983925 2 +cis-Cyphenothrin Bifenthrin 0.00016440026248605588 1 +Flucythrinate_isomer1 Bifenthrin 0.00031481438569604006 1 +Flucythrinate_isomer2 Bifenthrin 0.0003870766685061663 2 +cis-Fenvalerate Bifenthrin 0.0008830271621715785 3 +trans-Fenvalerate Bifenthrin 0.0014094309411130162 5 +Deltamethrin Bifenthrin 0.01927271812051864 2 +Chlorpyrifos oxon Bifenthrin 0.021871928488297377 6 +lambda-Cyhalothrin Bifenthrin 0.0018080621871534247 1 +Tefluthrin Bifenthrin 0.00019867715319198104 1 +Transfluthrin Bifenthrin 0.10385651335329095 7 +cis-Permethrin Bifenthrin 0.002235209438517411 1 +trans-Permethrin Bifenthrin 0.006615374367388468 2 +cis-Allethrin Bifenthrin 0.10008276014671907 10 +trans-Allethrin Bifenthrin 0.00852424272812267 4 +cis-Cypermethrin_isomer1 Bifenthrin 0.011827853349302808 5 +trans-Cypermethrin_isomer1 Bifenthrin 0.003945373214593278 1 +cis-Cypermethrin_isomer2 Bifenthrin 0.00010504154640612201 1 +trans-Cypermethrin_isomer2 Bifenthrin 0.09562449300666306 8 +cis-Cyfluthrin_isomer1 Bifenthrin 0.11885444957533296 9 +trans-Cyfluthrin_isomer1 Bifenthrin 0.09606788781740144 11 +cis-Cyfluthrin_isomer2 Bifenthrin 0.0031005624039978155 3 +trans-Cyfluthrin_Isomer2 Bifenthrin 0.010356294439350579 6 +Iprovalicarb isomer 2 Bifenthrin 0.0057273082142889785 5 +Linuron Bifenthrin 0.040839790784562964 6 +Metobromuron Bifenthrin 0.00805786020579944 5 +Benalaxyl Bifenthrin 0.06306003095968411 3 +Benzoximate Bifenthrin 0.030475240898806398 8 +Boscalid Bifenthrin 0.08001335481254711 8 +Myclobutanil Bifenthrin 0.009432268701458173 5 +Oxadixyl Bifenthrin 0.08037571629166441 9 +Picoxystrobin Bifenthrin 0.009777569375111095 5 +Rotenone Bifenthrin 0.06395453494347596 5 +Enilconazole Bifenthrin 0.006811295544058474 4 +Bupirimate Bifenthrin 0.0034254461099470722 4 +Buprofezin Bifenthrin 0.004245627396559782 3 +Ethofumesate Bifenthrin 0.0024520565737196796 4 +Fenamidone Bifenthrin 0.016943871184680423 3 +Perylene Fenpropathrin 0.022271646454031933 2 +Phenanthrene Fenpropathrin 0.001293556027963115 1 +Anthracene Fenpropathrin 0.0018572348913128793 1 +Fluoranthene Fenpropathrin 0.0015629524447998528 1 +Pyrene Fenpropathrin 0.002025744808948539 1 +para-Terphenyl Fenpropathrin 0.01164444465293904 3 +Benzo[b]naphtho[2,1-d]thiophene Fenpropathrin 0.008640782983856518 2 +Benzofluoranthene Fenpropathrin 0.04852349575958399 2 +Benzo(k)fluoranthene Fenpropathrin 0.03367845705749191 2 +Indeno[1,2,3-cd]pyrene Fenpropathrin 0.0616984766063293 5 +Dibenzanthracene Fenpropathrin 0.09021310117780046 5 +4-Methylbenzophenone Fenpropathrin 0.017577106383059045 1 +1-Methylphenanthrene Fenpropathrin 0.002812335514633889 1 +Triclosan Fenpropathrin 0.04206330038197992 4 +Drometrizole Fenpropathrin 0.01378204246917019 5 +Enzacamene Fenpropathrin 0.07986830623149327 17 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Fenpropathrin 0.05942885238910954 9 +Octrizole Fenpropathrin 0.000730158833828864 2 +1,2,7,9-Tetrachlorodibenzofuran Fenpropathrin 0.002169059308583708 1 +beta-Hexachlorocyclohexane Fenpropathrin 0.024175704094961583 17 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Fenpropathrin 0.03547258353059506 15 +Lindane Fenpropathrin 0.045780968849042994 17 +delta-Hexachlorocyclohexane Fenpropathrin 0.042072976375979655 17 +epsilon-Hexachlorocyclohexane Fenpropathrin 0.03608836563790184 15 +2,4'-Dichlorodiphenyldichloroethane Fenpropathrin 0.0037689456775603725 3 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Fenpropathrin 0.0034480898988685734 1 +2,2',4,4',5,5'-Hexachlorobiphenyl Fenpropathrin 0.0018262734961563218 1 +2,3,3',4,5,6-Hexachlorobiphenyl Fenpropathrin 0.0017311944715708869 1 +cis-Prallethrin Fenpropathrin 0.00019507746961300301 1 +trans-Prallethrin Fenpropathrin 0.029239338526062607 9 +cis-Resmethrin Fenpropathrin 0.09763438819193684 27 +cis-Tetramethrin Fenpropathrin 0.0014508364150274998 4 +Bifenthrin Fenpropathrin 0.0002210126150886209 2 +Fenpropathrin Fenpropathrin 1.0 67 +cis-Cyphenothrin Fenpropathrin 0.23764042781052666 29 +trans-Cyphenothrin Fenpropathrin 0.0006535144077226008 1 +Flucythrinate_isomer1 Fenpropathrin 0.11043667930338275 11 +Flucythrinate_isomer2 Fenpropathrin 0.1184176206070061 16 +cis-Fenvalerate Fenpropathrin 0.05114065264875125 13 +trans-Fenvalerate Fenpropathrin 0.06276708137845372 18 +Deltamethrin Fenpropathrin 0.015589405045347693 18 +Chlorpyrifos oxon Fenpropathrin 0.00703764264097545 4 +lambda-Cyhalothrin Fenpropathrin 0.0934730474240549 9 +Tefluthrin Fenpropathrin 0.007261692485905319 10 +Transfluthrin Fenpropathrin 0.009681270623150719 12 +cis-Permethrin Fenpropathrin 0.005779361854300417 5 +trans-Permethrin Fenpropathrin 0.007924225322756804 6 +cis-Allethrin Fenpropathrin 0.0001888183864046352 1 +trans-Allethrin Fenpropathrin 0.016252782284300833 3 +cis-Cypermethrin_isomer1 Fenpropathrin 0.03855576119681106 6 +trans-Cypermethrin_isomer1 Fenpropathrin 0.005371261172099089 7 +cis-Cypermethrin_isomer2 Fenpropathrin 0.0986964933649479 10 +trans-Cypermethrin_isomer2 Fenpropathrin 0.07581389366846306 9 +cis-Cyfluthrin_isomer1 Fenpropathrin 0.02164402687673741 6 +trans-Cyfluthrin_isomer1 Fenpropathrin 0.018465357705041735 8 +cis-Cyfluthrin_isomer2 Fenpropathrin 0.05501953687700172 14 +trans-Cyfluthrin_Isomer2 Fenpropathrin 0.027533459158149903 9 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Fenpropathrin 0.0007779203115539004 1 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Fenpropathrin 0.00024372421120711008 1 +Estragole Fenpropathrin 0.006581196610616871 3 +Benzyl benzoate Fenpropathrin 0.002878308744923155 1 +Benzyl cinnamate Fenpropathrin 0.007540954613612457 4 +Benzyl salicylate Fenpropathrin 0.0024053985171634006 2 +Camphor Fenpropathrin 0.004196103106441936 3 +Eucalyptol Fenpropathrin 0.02510722015448569 5 +Limonene Fenpropathrin 0.015016899328999907 3 +Isomethyl-alpha-ionone Fenpropathrin 0.009340341012530019 3 +delta-Iraldeine Fenpropathrin 0.009722542749863929 2 +Safrole Fenpropathrin 0.0525921659025565 3 +Cashmeran Fenpropathrin 0.03174155691830008 7 +Celestolide Fenpropathrin 0.03654511658292366 7 +Phantolide Fenpropathrin 0.03829858074546033 7 +Propham Fenpropathrin 0.0032346294854861683 2 +Propoxur Fenpropathrin 0.008771132440125388 1 +Thiobencarb Fenpropathrin 0.11770556723116142 9 +Isoprocarb Fenpropathrin 0.0006695518443911461 1 +Linuron Fenpropathrin 0.025904242672084774 8 +Metobromuron Fenpropathrin 0.012100889258251571 3 +Monolinuron Fenpropathrin 0.02007788331039619 5 +Pirimicarb Fenpropathrin 0.005489313304412324 4 +Benalaxyl Fenpropathrin 0.020797907472978355 9 +Boscalid Fenpropathrin 0.007307620201949657 5 +Butafenacil Fenpropathrin 0.06807596657798429 4 +Myclobutanil Fenpropathrin 0.015740898019041237 10 +Oxadixyl Fenpropathrin 0.006269963288773368 8 +Picoxystrobin Fenpropathrin 0.07290758241068004 14 +Piperonyl butoxide Fenpropathrin 0.0033755513857469254 6 +Terbumeton Fenpropathrin 0.05600429013149966 9 +Rotenone Fenpropathrin 0.006275919602770099 11 +Enilconazole Fenpropathrin 0.009711380362506643 8 +Acibenzolar-S-methyl Fenpropathrin 0.009340073963653732 3 +Bupirimate Fenpropathrin 0.030873895064866968 20 +Buprofezin Fenpropathrin 0.023087610645620156 17 +Carboxin Fenpropathrin 0.0018227410732616783 3 +Ethofumesate Fenpropathrin 0.023345001211028622 19 +Fenamidone Fenpropathrin 0.020485320040871696 12 +Acenaphthene cis-Phenothrin 0.0005246235694997654 1 +para-Terphenyl cis-Phenothrin 0.0014230902769402818 1 +Benzo[b]naphtho[2,1-d]thiophene cis-Phenothrin 0.0013363381097835354 1 +Indeno[1,2,3-cd]pyrene cis-Phenothrin 0.0006148842013847184 1 +2,4,6-Tribromophenol cis-Phenothrin 0.0019672745927893226 2 +2,6-Dichloro-4-nitroaniline cis-Phenothrin 0.0030324631677645284 5 +Triclosan cis-Phenothrin 0.006756608132734805 8 +1,2,7,9-Tetrachlorodibenzofuran cis-Phenothrin 0.002992232956075985 4 +2,2',3,4,5,5',6-Heptachlorobiphenyl cis-Phenothrin 0.04039167489685802 17 +2,4,6-Trichlorobiphenyl cis-Phenothrin 0.0176167958934122 5 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl cis-Phenothrin 0.017412316125492582 11 +Mirex cis-Phenothrin 0.011296070689085247 11 +beta-Hexachlorocyclohexane cis-Phenothrin 0.0003238599998184605 1 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane cis-Phenothrin 6.725393202743556e-05 1 +Lindane cis-Phenothrin 7.034548333826436e-05 1 +delta-Hexachlorocyclohexane cis-Phenothrin 7.013210321436818e-05 1 +epsilon-Hexachlorocyclohexane cis-Phenothrin 0.0009770064915531245 3 +Pentachlorobenzene cis-Phenothrin 0.006907170340873178 3 +Hexachlorobenzene cis-Phenothrin 0.04401738505425326 6 +2,4'-Dichlorodiphenyldichloroethylene cis-Phenothrin 0.006948026595124666 11 +2,4'-Dichlorodiphenyldichloroethane cis-Phenothrin 0.0008069348627209169 2 +2,4'-Dichlorodiphenyltrichloroethane cis-Phenothrin 0.0035026178721272736 9 +1,2,7,9-Tetrachlorodibenzo-p-dioxin cis-Phenothrin 0.07133061283590235 11 +2,4,4'-Trichlorobiphenyl cis-Phenothrin 0.019260770517696542 4 +2,2',4,5,5'-Pentachlorobiphenyl cis-Phenothrin 0.023142806181755054 17 +2,3',4,4',5-Pentachlorobiphenyl cis-Phenothrin 0.020239919251811435 12 +2,2',3,4,4',5'-Hexachlorobiphenyl cis-Phenothrin 0.014338852247580094 15 +2,2',4,4',5,5'-Hexachlorobiphenyl cis-Phenothrin 0.05362317674347167 17 +2,2',3,4,4',5,5'-Heptachlorobiphenyl cis-Phenothrin 0.03923566501409712 20 +2,2',5,5'-Tetrachlorobiphenyl cis-Phenothrin 0.04163210299478921 14 +2,3',4,6-Tetrachlorobiphenyl cis-Phenothrin 0.04987781487101255 13 +2,3',5',6-Tetrachlorobiphenyl cis-Phenothrin 0.04304849308855859 10 +2,2',3,4',5-Pentachlorobiphenyl cis-Phenothrin 0.018598846901967496 21 +2,3,3',4,5-Pentachlorobiphenyl cis-Phenothrin 0.0193693642328427 12 +3,3',4,5,5'-Pentachlorobiphenyl cis-Phenothrin 0.021751809515406187 14 +2,3',4,4',5',6-Hexachlorobiphenyl cis-Phenothrin 0.016242574750719847 18 +2,3,3',4,5,6-Hexachlorobiphenyl cis-Phenothrin 0.016516249200239072 22 +2,3,3',4',5',6-Hexachlorobiphenyl cis-Phenothrin 0.017669794237607728 18 +2,3,3',4',5,6-Hexachlorobiphenyl cis-Phenothrin 0.015078372347789588 12 +2,3,3',4',5,5',6-Heptachlorobiphenyl cis-Phenothrin 0.037208440036181234 17 +cis-Prallethrin cis-Phenothrin 0.10108132995280884 16 +trans-Prallethrin cis-Phenothrin 0.05223458859100331 16 +trans-Resmethrin cis-Phenothrin 0.03926225398994706 18 +cis-Tetramethrin cis-Phenothrin 0.1295984470873794 8 +trans-Tetramethrin cis-Phenothrin 0.14816267180406315 8 +Bifenthrin cis-Phenothrin 0.01162738967584876 2 +cis-Phenothrin cis-Phenothrin 1.0 61 +trans-Phenothrin cis-Phenothrin 0.9931017249137892 46 +Chlorpyrifos oxon cis-Phenothrin 0.005746880244978885 8 +lambda-Cyhalothrin cis-Phenothrin 0.04742246219179425 3 +Transfluthrin cis-Phenothrin 0.000503295728401392 1 +cis-Permethrin cis-Phenothrin 0.14822284722327347 4 +trans-Permethrin cis-Phenothrin 0.1471215544838176 7 +cis-Allethrin cis-Phenothrin 0.4678555263034192 21 +trans-Allethrin cis-Phenothrin 0.03564076896650735 14 +cis-Cypermethrin_isomer1 cis-Phenothrin 0.012943493049442287 9 +trans-Cypermethrin_isomer1 cis-Phenothrin 0.010813350900451674 7 +cis-Cypermethrin_isomer2 cis-Phenothrin 0.012906312538415654 10 +trans-Cypermethrin_isomer2 cis-Phenothrin 0.02644927435128866 19 +cis-Cyfluthrin_isomer1 cis-Phenothrin 0.009481244174697215 9 +trans-Cyfluthrin_isomer1 cis-Phenothrin 0.010827624064185729 11 +cis-Cyfluthrin_isomer2 cis-Phenothrin 0.006311293619441566 5 +trans-Cyfluthrin_Isomer2 cis-Phenothrin 0.00010295104276116972 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin cis-Phenothrin 0.014561731522190311 11 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin cis-Phenothrin 0.006605648759194206 12 +Benzyl benzoate cis-Phenothrin 0.0001361500807377192 1 +Benzyl cinnamate cis-Phenothrin 0.004202991247126265 2 +Safrole cis-Phenothrin 6.247281844854003e-05 1 +Iprovalicarb isomer 2 cis-Phenothrin 0.03966553191502812 15 +Thiobencarb cis-Phenothrin 0.0003233192513650606 1 +Linuron cis-Phenothrin 0.06671355289887124 9 +Metobromuron cis-Phenothrin 0.0033373743854540456 7 +Monolinuron cis-Phenothrin 0.0002691515664655817 1 +Benzoximate cis-Phenothrin 0.005946421680212224 9 +Boscalid cis-Phenothrin 0.01670756339399865 9 +Oxadixyl cis-Phenothrin 0.0004618277221377722 1 +Picoxystrobin cis-Phenothrin 0.00025409053197696053 1 +Terbumeton cis-Phenothrin 0.00012780776261723674 1 +Rotenone cis-Phenothrin 0.0066969582598036025 6 +Enilconazole cis-Phenothrin 0.002930822916119273 4 +Ethofumesate cis-Phenothrin 0.0009623574180419156 2 +Fenamidone cis-Phenothrin 6.285139330345371e-05 1 +Benzo[b]naphtho[2,1-d]thiophene trans-Phenothrin 0.0006981728001686343 1 +Indeno[1,2,3-cd]pyrene trans-Phenothrin 0.000924178239063293 1 +4-Methylbenzophenone trans-Phenothrin 6.936952519183004e-05 1 +2,4,6-Tribromophenol trans-Phenothrin 0.0006421646542760489 2 +2,6-Dichloro-4-nitroaniline trans-Phenothrin 0.0009598498039847676 3 +Triclosan trans-Phenothrin 0.0048736519087776015 7 +Drometrizole trans-Phenothrin 0.0003376746118528007 1 +1,2,7,9-Tetrachlorodibenzofuran trans-Phenothrin 0.0026564514105622476 4 +2,2',3,4,5,5',6-Heptachlorobiphenyl trans-Phenothrin 0.03511438580314647 14 +2,4,6-Trichlorobiphenyl trans-Phenothrin 0.016327914375977227 6 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl trans-Phenothrin 0.01454012505642381 9 +Mirex trans-Phenothrin 0.009710261274754139 11 +beta-Hexachlorocyclohexane trans-Phenothrin 0.0008463387173175029 2 +epsilon-Hexachlorocyclohexane trans-Phenothrin 0.0009998702190284823 2 +Pentachlorobenzene trans-Phenothrin 0.005835403842856946 2 +Hexachlorobenzene trans-Phenothrin 0.03858275610941801 5 +2,4'-Dichlorodiphenyldichloroethylene trans-Phenothrin 0.006627754459994052 11 +2,4'-Dichlorodiphenyldichloroethane trans-Phenothrin 0.0026720063045255903 1 +2,4'-Dichlorodiphenyltrichloroethane trans-Phenothrin 0.0027063618810989516 10 +1,2,7,9-Tetrachlorodibenzo-p-dioxin trans-Phenothrin 0.07292420903730668 11 +2,4,4'-Trichlorobiphenyl trans-Phenothrin 0.017504122685589023 4 +2,2',4,5,5'-Pentachlorobiphenyl trans-Phenothrin 0.022009500581069597 15 +2,3',4,4',5-Pentachlorobiphenyl trans-Phenothrin 0.020021918081142166 12 +2,2',3,4,4',5'-Hexachlorobiphenyl trans-Phenothrin 0.010195606127869664 13 +2,2',4,4',5,5'-Hexachlorobiphenyl trans-Phenothrin 0.055637528657780405 18 +2,2',3,4,4',5,5'-Heptachlorobiphenyl trans-Phenothrin 0.033609960140729624 17 +2,2',5,5'-Tetrachlorobiphenyl trans-Phenothrin 0.038243501985631256 14 +2,3',4,6-Tetrachlorobiphenyl trans-Phenothrin 0.0454282409943878 12 +2,3',5',6-Tetrachlorobiphenyl trans-Phenothrin 0.03915960291382253 10 +2,2',3,4',5-Pentachlorobiphenyl trans-Phenothrin 0.01793768405648216 19 +2,3,3',4,5-Pentachlorobiphenyl trans-Phenothrin 0.018631881987897978 10 +3,3',4,5,5'-Pentachlorobiphenyl trans-Phenothrin 0.021122231308815454 11 +2,3',4,4',5',6-Hexachlorobiphenyl trans-Phenothrin 0.011816722713660755 15 +2,3,3',4,5,6-Hexachlorobiphenyl trans-Phenothrin 0.012104201415982284 18 +2,3,3',4',5',6-Hexachlorobiphenyl trans-Phenothrin 0.013295953870693595 16 +2,3,3',4',5,6-Hexachlorobiphenyl trans-Phenothrin 0.010516294687210749 10 +2,3,3',4',5,5',6-Heptachlorobiphenyl trans-Phenothrin 0.031766224276156614 15 +cis-Prallethrin trans-Phenothrin 0.087260298104706 15 +trans-Prallethrin trans-Phenothrin 0.055874021961588576 15 +trans-Resmethrin trans-Phenothrin 0.03762100453940895 19 +cis-Tetramethrin trans-Phenothrin 0.10950762689233386 7 +trans-Tetramethrin trans-Phenothrin 0.12707199395023053 8 +Bifenthrin trans-Phenothrin 0.011801618885983925 2 +cis-Phenothrin trans-Phenothrin 0.9931017249137892 46 +trans-Phenothrin trans-Phenothrin 1.0 55 +Chlorpyrifos oxon trans-Phenothrin 0.0027990834585323067 9 +lambda-Cyhalothrin trans-Phenothrin 0.031800257479710194 2 +Transfluthrin trans-Phenothrin 0.0004977225909238628 1 +cis-Permethrin trans-Phenothrin 0.14030880015086383 5 +trans-Permethrin trans-Phenothrin 0.13947426731818435 8 +cis-Allethrin trans-Phenothrin 0.4265180720131148 22 +trans-Allethrin trans-Phenothrin 0.03485760556106404 15 +cis-Cypermethrin_isomer1 trans-Phenothrin 0.010476920753788097 6 +trans-Cypermethrin_isomer1 trans-Phenothrin 0.009694167941719919 7 +cis-Cypermethrin_isomer2 trans-Phenothrin 0.010960468846104573 8 +trans-Cypermethrin_isomer2 trans-Phenothrin 0.022894219676013104 17 +cis-Cyfluthrin_isomer1 trans-Phenothrin 0.00877948726007246 10 +trans-Cyfluthrin_isomer1 trans-Phenothrin 0.008623814964441841 11 +cis-Cyfluthrin_isomer2 trans-Phenothrin 0.0059490173092945475 6 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin trans-Phenothrin 0.012934865416991442 10 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin trans-Phenothrin 0.0050928365384200315 9 +Benzyl benzoate trans-Phenothrin 0.00015211497223334677 1 +Benzyl cinnamate trans-Phenothrin 0.0003109479367216927 1 +Benzyl salicylate trans-Phenothrin 0.0005870569830487445 1 +Iprovalicarb isomer 2 trans-Phenothrin 0.03797538297427303 16 +Thiobencarb trans-Phenothrin 0.00012041858015873807 1 +Linuron trans-Phenothrin 0.061002227716305264 10 +Metobromuron trans-Phenothrin 0.003024272837396158 5 +Monolinuron trans-Phenothrin 0.0004302521582483246 2 +Benalaxyl trans-Phenothrin 0.0007405360275394202 1 +Benzoximate trans-Phenothrin 0.005925039921300944 11 +Boscalid trans-Phenothrin 0.017128783201031974 8 +Myclobutanil trans-Phenothrin 0.00010705446715014444 1 +Oxadixyl trans-Phenothrin 7.942522990044245e-05 1 +Rotenone trans-Phenothrin 0.005786635530402757 5 +Enilconazole trans-Phenothrin 0.0028911921773319567 4 +Bupirimate trans-Phenothrin 0.00014547523904264391 1 +Carboxin trans-Phenothrin 0.0001091035001599609 1 +Ethofumesate trans-Phenothrin 6.829930089123796e-05 1 +Dibenzanthracene cis-Cyphenothrin 0.004819188086955882 2 +Dicofol cis-Cyphenothrin 0.0005487419970914719 2 +Benzophenone cis-Cyphenothrin 0.00033368020737881886 1 +4-Methylbenzophenone cis-Cyphenothrin 0.0004564756954246037 1 +Triclosan cis-Cyphenothrin 0.0022508414469049796 3 +Drometrizole cis-Cyphenothrin 0.00024123044276689822 1 +Enzacamene cis-Cyphenothrin 0.0029103543094120142 7 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol cis-Cyphenothrin 0.035722235325053336 9 +Octrizole cis-Cyphenothrin 0.00019665561322899081 1 +beta-Hexachlorocyclohexane cis-Cyphenothrin 0.0017302820796476941 5 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane cis-Cyphenothrin 0.024038533674816936 10 +Lindane cis-Cyphenothrin 0.026643519069863324 11 +delta-Hexachlorocyclohexane cis-Cyphenothrin 0.027160646316792363 12 +epsilon-Hexachlorocyclohexane cis-Cyphenothrin 0.024419505231028482 11 +2,4'-Dichlorodiphenyldichloroethane cis-Cyphenothrin 0.0007310290017013161 4 +cis-Prallethrin cis-Cyphenothrin 0.0005324119092670709 2 +trans-Prallethrin cis-Cyphenothrin 0.022117184798584648 8 +cis-Resmethrin cis-Cyphenothrin 0.10958871035059228 27 +cis-Tetramethrin cis-Cyphenothrin 0.002051884374094819 2 +trans-Tetramethrin cis-Cyphenothrin 0.0019198836845368984 1 +Bifenthrin cis-Cyphenothrin 0.00016440026248605588 1 +Fenpropathrin cis-Cyphenothrin 0.23764042781052666 29 +cis-Cyphenothrin cis-Cyphenothrin 1.0 69 +trans-Cyphenothrin cis-Cyphenothrin 0.0012608299045181253 2 +Flucythrinate_isomer1 cis-Cyphenothrin 0.6617885605071027 23 +Flucythrinate_isomer2 cis-Cyphenothrin 0.6955431312579552 21 +cis-Fenvalerate cis-Cyphenothrin 0.653206398175828 22 +trans-Fenvalerate cis-Cyphenothrin 0.7175976223345718 27 +Deltamethrin cis-Cyphenothrin 0.06876939195521503 26 +lambda-Cyhalothrin cis-Cyphenothrin 0.19051568860204018 13 +Tefluthrin cis-Cyphenothrin 0.05057427001524896 11 +Transfluthrin cis-Cyphenothrin 0.015603614855893427 9 +cis-Permethrin cis-Cyphenothrin 0.0011836017872965587 3 +trans-Permethrin cis-Cyphenothrin 0.0038903962999635136 5 +trans-Allethrin cis-Cyphenothrin 0.005593487016106271 2 +cis-Cypermethrin_isomer1 cis-Cyphenothrin 0.072431325067126 7 +trans-Cypermethrin_isomer1 cis-Cyphenothrin 0.014090406120065952 8 +cis-Cypermethrin_isomer2 cis-Cyphenothrin 0.1926642936580599 16 +trans-Cypermethrin_isomer2 cis-Cyphenothrin 0.1612319474285985 9 +cis-Cyfluthrin_isomer1 cis-Cyphenothrin 0.06003471256177523 5 +trans-Cyfluthrin_isomer1 cis-Cyphenothrin 0.037738605001364986 8 +cis-Cyfluthrin_isomer2 cis-Cyphenothrin 0.04654290256255628 21 +trans-Cyfluthrin_Isomer2 cis-Cyphenothrin 0.1418605769240884 19 +Benzyl benzoate cis-Cyphenothrin 0.0012012594463659133 1 +Benzyl cinnamate cis-Cyphenothrin 0.003516130012951746 3 +Cashmeran cis-Cyphenothrin 0.00015941070914326225 1 +Celestolide cis-Cyphenothrin 0.00017063599986238544 1 +Phantolide cis-Cyphenothrin 0.00014654245796741342 1 +Propham cis-Cyphenothrin 6.484046542422443e-05 1 +Thiobencarb cis-Cyphenothrin 0.00831426272062015 2 +Linuron cis-Cyphenothrin 0.005894779652474159 3 +Pirimicarb cis-Cyphenothrin 0.007766235984838824 2 +Benalaxyl cis-Cyphenothrin 0.026516861021745115 12 +Boscalid cis-Cyphenothrin 0.0013913572512660318 1 +Butafenacil cis-Cyphenothrin 0.19434102920883606 3 +Myclobutanil cis-Cyphenothrin 0.004975388470488123 7 +Oxadixyl cis-Cyphenothrin 0.0006879805530664086 3 +Picoxystrobin cis-Cyphenothrin 0.26455148779703125 22 +Piperonyl butoxide cis-Cyphenothrin 0.014761036130368048 13 +Rotenone cis-Cyphenothrin 0.009579930304603775 15 +Enilconazole cis-Cyphenothrin 0.013034593035876195 4 +Bupirimate cis-Cyphenothrin 0.043870912401929245 22 +Buprofezin cis-Cyphenothrin 0.030159481842583578 21 +Ethofumesate cis-Cyphenothrin 0.015416116200632587 11 +Fenamidone cis-Cyphenothrin 0.01577650392972678 12 +Enzacamene trans-Cyphenothrin 0.0002949822111086648 1 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol trans-Cyphenothrin 0.018363661505585105 2 +Octrizole trans-Cyphenothrin 0.0047426599322658945 3 +2,2',3,4,5,5',6-Heptachlorobiphenyl trans-Cyphenothrin 0.0010920795402287252 2 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl trans-Cyphenothrin 0.0009756754203027302 2 +2,2',3,4,4',5'-Hexachlorobiphenyl trans-Cyphenothrin 0.0002640118788586339 1 +2,2',4,4',5,5'-Hexachlorobiphenyl trans-Cyphenothrin 8.544392729526483e-05 1 +2,2',3,4,4',5,5'-Heptachlorobiphenyl trans-Cyphenothrin 0.00606200745234444 2 +2,3',4,4',5',6-Hexachlorobiphenyl trans-Cyphenothrin 0.006512475262623839 2 +2,3,3',4',5',6-Hexachlorobiphenyl trans-Cyphenothrin 0.006035374080486708 2 +2,3,3',4',5,6-Hexachlorobiphenyl trans-Cyphenothrin 0.006781552085745476 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl trans-Cyphenothrin 0.005660245409874705 3 +cis-Resmethrin trans-Cyphenothrin 0.00012694260044837188 1 +Fenpropathrin trans-Cyphenothrin 0.0006535144077226008 1 +cis-Cyphenothrin trans-Cyphenothrin 0.0012608299045181253 2 +trans-Cyphenothrin trans-Cyphenothrin 1.0 64 +Flucythrinate_isomer1 trans-Cyphenothrin 0.0557121193953328 3 +Flucythrinate_isomer2 trans-Cyphenothrin 0.014910811549143093 3 +trans-Fenvalerate trans-Cyphenothrin 0.0003395129175547999 1 +Deltamethrin trans-Cyphenothrin 0.0007113501040634816 2 +Celestolide trans-Cyphenothrin 9.158409840507357e-05 1 +Piperonyl butoxide trans-Cyphenothrin 0.00031449444256698297 1 +Terbumeton trans-Cyphenothrin 0.0015867713448949766 1 +Buprofezin trans-Cyphenothrin 7.539842266288533e-05 1 +Dicofol Flucythrinate_isomer1 0.00033474009014240806 1 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Flucythrinate_isomer1 0.026637744126669815 10 +Octrizole Flucythrinate_isomer1 0.0006837451922682398 2 +2,4'-Dichlorodiphenyldichloroethane Flucythrinate_isomer1 0.009997100698453327 1 +cis-Resmethrin Flucythrinate_isomer1 0.01933731249250912 12 +Bifenthrin Flucythrinate_isomer1 0.00031481438569604006 1 +Fenpropathrin Flucythrinate_isomer1 0.11043667930338275 11 +cis-Cyphenothrin Flucythrinate_isomer1 0.6617885605071027 23 +trans-Cyphenothrin Flucythrinate_isomer1 0.0557121193953328 3 +Flucythrinate_isomer1 Flucythrinate_isomer1 1.0 72 +Flucythrinate_isomer2 Flucythrinate_isomer1 0.9810510228377824 49 +cis-Fenvalerate Flucythrinate_isomer1 0.592660719720066 20 +trans-Fenvalerate Flucythrinate_isomer1 0.6523574498375185 27 +Deltamethrin Flucythrinate_isomer1 0.03308701937334398 31 +lambda-Cyhalothrin Flucythrinate_isomer1 0.13340760754117206 25 +Tefluthrin Flucythrinate_isomer1 0.0241710910044508 7 +Transfluthrin Flucythrinate_isomer1 0.004943615903291879 7 +cis-Permethrin Flucythrinate_isomer1 0.0024978144458729077 4 +trans-Permethrin Flucythrinate_isomer1 0.0031090595154610362 5 +cis-Cypermethrin_isomer1 Flucythrinate_isomer1 0.042597643409970916 6 +trans-Cypermethrin_isomer1 Flucythrinate_isomer1 0.008220027088598324 12 +cis-Cypermethrin_isomer2 Flucythrinate_isomer1 0.10781064334222915 13 +trans-Cypermethrin_isomer2 Flucythrinate_isomer1 0.08718629414540395 9 +cis-Cyfluthrin_isomer1 Flucythrinate_isomer1 0.023287212273563423 9 +trans-Cyfluthrin_isomer1 Flucythrinate_isomer1 0.022576143621404542 12 +cis-Cyfluthrin_isomer2 Flucythrinate_isomer1 0.0702301145006989 20 +trans-Cyfluthrin_Isomer2 Flucythrinate_isomer1 0.024730772499088966 21 +Butafenacil Flucythrinate_isomer1 0.24346807772853415 3 +Picoxystrobin Flucythrinate_isomer1 0.0668361325265884 8 +Piperonyl butoxide Flucythrinate_isomer1 0.0007216679360165856 3 +Rotenone Flucythrinate_isomer1 0.020071852954268568 15 +Bupirimate Flucythrinate_isomer1 0.0002998516431823665 1 +Buprofezin Flucythrinate_isomer1 0.0037686495328358794 1 +Fenamidone Flucythrinate_isomer1 0.011702041332335697 2 +Indeno[1,2,3-cd]pyrene Flucythrinate_isomer2 0.0007150042104006115 1 +Dibenzanthracene Flucythrinate_isomer2 0.0014723466691533118 2 +Dicofol Flucythrinate_isomer2 0.00020770270238924782 1 +Enzacamene Flucythrinate_isomer2 0.00018433732221987125 1 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Flucythrinate_isomer2 0.02620190236946797 11 +Octrizole Flucythrinate_isomer2 0.0008123097146099013 2 +beta-Hexachlorocyclohexane Flucythrinate_isomer2 7.630213959219157e-05 1 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Flucythrinate_isomer2 0.0013600450832016156 3 +Lindane Flucythrinate_isomer2 0.001704908184992685 3 +delta-Hexachlorocyclohexane Flucythrinate_isomer2 0.0014648130505463923 3 +epsilon-Hexachlorocyclohexane Flucythrinate_isomer2 0.0013465264138105293 3 +2,4'-Dichlorodiphenyldichloroethane Flucythrinate_isomer2 0.00872479484863174 2 +cis-Resmethrin Flucythrinate_isomer2 0.016410003165109276 10 +Bifenthrin Flucythrinate_isomer2 0.0003870766685061663 2 +Fenpropathrin Flucythrinate_isomer2 0.1184176206070061 16 +cis-Cyphenothrin Flucythrinate_isomer2 0.6955431312579552 21 +trans-Cyphenothrin Flucythrinate_isomer2 0.014910811549143093 3 +Flucythrinate_isomer1 Flucythrinate_isomer2 0.9810510228377824 49 +Flucythrinate_isomer2 Flucythrinate_isomer2 1.0 61 +cis-Fenvalerate Flucythrinate_isomer2 0.638036316760614 18 +trans-Fenvalerate Flucythrinate_isomer2 0.7009297264642049 26 +Deltamethrin Flucythrinate_isomer2 0.032925344152553805 25 +lambda-Cyhalothrin Flucythrinate_isomer2 0.13274612077345915 21 +Tefluthrin Flucythrinate_isomer2 0.021682293564811134 8 +Transfluthrin Flucythrinate_isomer2 0.00362199294403584 4 +cis-Permethrin Flucythrinate_isomer2 0.0024712394803702857 4 +trans-Permethrin Flucythrinate_isomer2 0.0030458023149540895 5 +cis-Cypermethrin_isomer1 Flucythrinate_isomer2 0.043625960559729594 7 +trans-Cypermethrin_isomer1 Flucythrinate_isomer2 0.00601565159617741 7 +cis-Cypermethrin_isomer2 Flucythrinate_isomer2 0.11472571248847398 11 +trans-Cypermethrin_isomer2 Flucythrinate_isomer2 0.09066568205030741 8 +cis-Cyfluthrin_isomer1 Flucythrinate_isomer2 0.022101508648616923 6 +trans-Cyfluthrin_isomer1 Flucythrinate_isomer2 0.02134432263807131 11 +cis-Cyfluthrin_isomer2 Flucythrinate_isomer2 0.07839268097708234 15 +trans-Cyfluthrin_Isomer2 Flucythrinate_isomer2 0.015890973924154436 17 +Celestolide Flucythrinate_isomer2 0.0005671570008392006 1 +Linuron Flucythrinate_isomer2 4.73872724487879e-05 1 +Pirimicarb Flucythrinate_isomer2 0.0015007656184141316 1 +Butafenacil Flucythrinate_isomer2 0.26532744957046417 3 +Myclobutanil Flucythrinate_isomer2 0.00011232026097046154 1 +Picoxystrobin Flucythrinate_isomer2 0.06957046896181288 7 +Piperonyl butoxide Flucythrinate_isomer2 0.00022616289544982656 1 +Rotenone Flucythrinate_isomer2 0.008354048288985644 11 +Bupirimate Flucythrinate_isomer2 0.003377362729258015 5 +Buprofezin Flucythrinate_isomer2 0.0032430317530297488 1 +Ethofumesate Flucythrinate_isomer2 0.00048226623966979396 2 +Fenamidone Flucythrinate_isomer2 0.010479081997924272 3 +Dicofol cis-Fenvalerate 0.0008562520059980059 2 +Triclosan cis-Fenvalerate 0.003603187803024439 1 +Drometrizole cis-Fenvalerate 0.0013351869620320325 1 +Enzacamene cis-Fenvalerate 0.00014643660574603133 1 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol cis-Fenvalerate 0.018390878431721304 12 +beta-Hexachlorocyclohexane cis-Fenvalerate 0.011219380185350673 3 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane cis-Fenvalerate 0.025320235608738924 4 +Lindane cis-Fenvalerate 0.026904346320030578 4 +delta-Hexachlorocyclohexane cis-Fenvalerate 0.028123076223524942 4 +epsilon-Hexachlorocyclohexane cis-Fenvalerate 0.02505110663484201 4 +2,4'-Dichlorodiphenyldichloroethane cis-Fenvalerate 0.0008746426117113223 1 +cis-Prallethrin cis-Fenvalerate 0.0028634524542547183 2 +trans-Prallethrin cis-Fenvalerate 0.06566383897851348 6 +cis-Resmethrin cis-Fenvalerate 0.08837984566205984 18 +cis-Tetramethrin cis-Fenvalerate 0.006019253181389296 3 +trans-Tetramethrin cis-Fenvalerate 0.006563146814461963 1 +Bifenthrin cis-Fenvalerate 0.0008830271621715785 3 +Fenpropathrin cis-Fenvalerate 0.05114065264875125 13 +cis-Cyphenothrin cis-Fenvalerate 0.653206398175828 22 +Flucythrinate_isomer1 cis-Fenvalerate 0.592660719720066 20 +Flucythrinate_isomer2 cis-Fenvalerate 0.638036316760614 18 +cis-Fenvalerate cis-Fenvalerate 1.0 64 +trans-Fenvalerate cis-Fenvalerate 0.9690042322301687 50 +Deltamethrin cis-Fenvalerate 0.028816103571521014 21 +lambda-Cyhalothrin cis-Fenvalerate 0.08806428597638487 17 +Tefluthrin cis-Fenvalerate 0.015430765834368148 8 +Transfluthrin cis-Fenvalerate 0.018285533126350298 11 +cis-Permethrin cis-Fenvalerate 0.04420432859290726 7 +trans-Permethrin cis-Fenvalerate 0.04737590250465796 9 +cis-Allethrin cis-Fenvalerate 0.05770880467398058 1 +trans-Allethrin cis-Fenvalerate 0.06803415359156818 7 +cis-Cypermethrin_isomer1 cis-Fenvalerate 0.030707128086817848 17 +trans-Cypermethrin_isomer1 cis-Fenvalerate 0.07003616609269755 19 +cis-Cypermethrin_isomer2 cis-Fenvalerate 0.0794519542755476 16 +trans-Cypermethrin_isomer2 cis-Fenvalerate 0.06043888357252171 18 +cis-Cyfluthrin_isomer1 cis-Fenvalerate 0.1423146687097737 15 +trans-Cyfluthrin_isomer1 cis-Fenvalerate 0.14988245167749073 19 +cis-Cyfluthrin_isomer2 cis-Fenvalerate 0.038647218794160755 19 +trans-Cyfluthrin_Isomer2 cis-Fenvalerate 0.04981204053756007 22 +Benzyl benzoate cis-Fenvalerate 0.00017166234292211082 1 +Benzyl cinnamate cis-Fenvalerate 0.0005468388084258168 1 +Benalaxyl cis-Fenvalerate 0.0035342381965097524 3 +Boscalid cis-Fenvalerate 0.0038135491774937006 3 +Butafenacil cis-Fenvalerate 0.2499134668286549 4 +Myclobutanil cis-Fenvalerate 0.0013995924047393894 4 +Oxadixyl cis-Fenvalerate 0.0001129317371718266 1 +Picoxystrobin cis-Fenvalerate 0.1765027229557705 23 +Piperonyl butoxide cis-Fenvalerate 0.006300669040355558 4 +Rotenone cis-Fenvalerate 0.00520922246203024 11 +Enilconazole cis-Fenvalerate 0.013428740966787181 3 +Bupirimate cis-Fenvalerate 0.011682496181461832 4 +Buprofezin cis-Fenvalerate 0.016072999615875296 9 +Ethofumesate cis-Fenvalerate 0.004238945942819365 3 +Fenamidone cis-Fenvalerate 0.0026839418346610074 4 +Acenaphthene trans-Fenvalerate 0.000732066537521828 1 +para-Terphenyl trans-Fenvalerate 0.0019857986415174156 1 +Indeno[1,2,3-cd]pyrene trans-Fenvalerate 0.000490111160772897 1 +Dibenzanthracene trans-Fenvalerate 0.001215448793259116 1 +Dicofol trans-Fenvalerate 0.0007478203392494404 1 +Triclosan trans-Fenvalerate 0.0036880343120220442 1 +Enzacamene trans-Fenvalerate 0.00040916301115583953 2 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol trans-Fenvalerate 0.016785122416432506 12 +Octrizole trans-Fenvalerate 0.0019899517624342796 1 +beta-Hexachlorocyclohexane trans-Fenvalerate 0.01222545777101955 4 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane trans-Fenvalerate 0.02398164839315808 8 +Lindane trans-Fenvalerate 0.025569697634223478 8 +delta-Hexachlorocyclohexane trans-Fenvalerate 0.026871810857826157 8 +epsilon-Hexachlorocyclohexane trans-Fenvalerate 0.02407078290738126 8 +2,4'-Dichlorodiphenyldichloroethane trans-Fenvalerate 0.000511003204785571 1 +cis-Prallethrin trans-Fenvalerate 0.0026881956053931176 3 +trans-Prallethrin trans-Fenvalerate 0.06427611401493616 6 +cis-Resmethrin trans-Fenvalerate 0.054584475547085065 21 +cis-Tetramethrin trans-Fenvalerate 0.006353763609458325 3 +trans-Tetramethrin trans-Fenvalerate 0.006898403125070447 2 +Bifenthrin trans-Fenvalerate 0.0014094309411130162 5 +Fenpropathrin trans-Fenvalerate 0.06276708137845372 18 +cis-Cyphenothrin trans-Fenvalerate 0.7175976223345718 27 +trans-Cyphenothrin trans-Fenvalerate 0.0003395129175547999 1 +Flucythrinate_isomer1 trans-Fenvalerate 0.6523574498375185 27 +Flucythrinate_isomer2 trans-Fenvalerate 0.7009297264642049 26 +cis-Fenvalerate trans-Fenvalerate 0.9690042322301687 50 +trans-Fenvalerate trans-Fenvalerate 1.0 81 +Deltamethrin trans-Fenvalerate 0.031108636003518767 26 +lambda-Cyhalothrin trans-Fenvalerate 0.08593832677163 19 +Tefluthrin trans-Fenvalerate 0.01272336715555338 8 +Transfluthrin trans-Fenvalerate 0.016392521176237115 10 +cis-Permethrin trans-Fenvalerate 0.03567103339116201 8 +trans-Permethrin trans-Fenvalerate 0.03812680466622751 11 +cis-Allethrin trans-Fenvalerate 0.03552079185797842 1 +trans-Allethrin trans-Fenvalerate 0.039276629248889375 7 +cis-Cypermethrin_isomer1 trans-Fenvalerate 0.0352671077034366 21 +trans-Cypermethrin_isomer1 trans-Fenvalerate 0.057771694899970465 22 +cis-Cypermethrin_isomer2 trans-Fenvalerate 0.08880045461147458 20 +trans-Cypermethrin_isomer2 trans-Fenvalerate 0.07204257828034336 23 +cis-Cyfluthrin_isomer1 trans-Fenvalerate 0.13969830887422446 18 +trans-Cyfluthrin_isomer1 trans-Fenvalerate 0.14192622503430288 21 +cis-Cyfluthrin_isomer2 trans-Fenvalerate 0.04742634902104044 26 +trans-Cyfluthrin_Isomer2 trans-Fenvalerate 0.055415214061762946 27 +Benzyl cinnamate trans-Fenvalerate 0.0015197117715599017 2 +Benzyl salicylate trans-Fenvalerate 0.0028075014615824003 2 +Cashmeran trans-Fenvalerate 0.0003636990743944108 2 +Celestolide trans-Fenvalerate 0.00015240186748111532 1 +Thiobencarb trans-Fenvalerate 0.0017317865912897655 2 +Linuron trans-Fenvalerate 0.00017951925867344787 1 +Monolinuron trans-Fenvalerate 0.0005272180282351812 1 +Benalaxyl trans-Fenvalerate 0.005929155149840509 5 +Boscalid trans-Fenvalerate 0.005816920476173457 4 +Butafenacil trans-Fenvalerate 0.2740635704254977 5 +Myclobutanil trans-Fenvalerate 0.011462413454438838 5 +Oxadixyl trans-Fenvalerate 0.0001916805500823575 2 +Picoxystrobin trans-Fenvalerate 0.1635062005743589 21 +Piperonyl butoxide trans-Fenvalerate 0.013925684629071214 7 +Terbumeton trans-Fenvalerate 0.0002802418495033189 1 +Rotenone trans-Fenvalerate 0.005425816359744786 11 +Enilconazole trans-Fenvalerate 0.014186049232797069 4 +Acibenzolar-S-methyl trans-Fenvalerate 0.0006699593041477823 1 +Bupirimate trans-Fenvalerate 0.01525524249487704 9 +Buprofezin trans-Fenvalerate 0.017389659432501883 14 +Ethofumesate trans-Fenvalerate 0.00528990458242641 6 +Fenamidone trans-Fenvalerate 0.005168753640460431 7 +Phenanthrene Deltamethrin 0.003951730965826062 2 +Anthracene Deltamethrin 0.005132154526002422 2 +Fluoranthene Deltamethrin 0.0033811574839674864 1 +Pyrene Deltamethrin 0.004382322855806243 1 +para-Terphenyl Deltamethrin 0.0027485442295685078 2 +Dibenzanthracene Deltamethrin 0.0010895837860494609 1 +Benzophenone Deltamethrin 0.0003600841126294406 1 +4-Methylbenzophenone Deltamethrin 0.0025520855003121528 3 +2,6-Dichloro-4-nitroaniline Deltamethrin 0.005331660351007394 3 +Triclosan Deltamethrin 0.0001380009944460649 1 +Drometrizole Deltamethrin 0.03447945559235171 7 +Enzacamene Deltamethrin 0.01337018362268018 20 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Deltamethrin 0.01016310208160725 12 +Octrizole Deltamethrin 0.002306328012651227 4 +1,2,7,9-Tetrachlorodibenzofuran Deltamethrin 0.004570996780975827 2 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Deltamethrin 0.0001513219169652497 1 +Mirex Deltamethrin 0.0001825655691784264 2 +beta-Hexachlorocyclohexane Deltamethrin 0.016628603576003712 12 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Deltamethrin 0.0048544959061241275 6 +Lindane Deltamethrin 0.006505484906529363 6 +delta-Hexachlorocyclohexane Deltamethrin 0.005265663111740636 5 +epsilon-Hexachlorocyclohexane Deltamethrin 0.005120517196930487 5 +2,4'-Dichlorodiphenyldichloroethylene Deltamethrin 0.00034112016503242727 1 +2,4'-Dichlorodiphenyldichloroethane Deltamethrin 0.005674644393234361 7 +2,4'-Dichlorodiphenyltrichloroethane Deltamethrin 0.001979293516512584 2 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Deltamethrin 0.004605410781653957 2 +2,2',4,4',5,5'-Hexachlorobiphenyl Deltamethrin 0.0012048260401045514 2 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Deltamethrin 8.349157706217078e-05 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl Deltamethrin 8.325699611055228e-05 1 +cis-Prallethrin Deltamethrin 0.0003469873587660923 2 +trans-Prallethrin Deltamethrin 0.014164960396881358 10 +cis-Resmethrin Deltamethrin 0.028216886753918702 18 +cis-Tetramethrin Deltamethrin 0.0019499252455404377 3 +trans-Tetramethrin Deltamethrin 0.00038318090344144557 1 +Bifenthrin Deltamethrin 0.01927271812051864 2 +Fenpropathrin Deltamethrin 0.015589405045347693 18 +cis-Cyphenothrin Deltamethrin 0.06876939195521503 26 +trans-Cyphenothrin Deltamethrin 0.0007113501040634816 2 +Flucythrinate_isomer1 Deltamethrin 0.03308701937334398 31 +Flucythrinate_isomer2 Deltamethrin 0.032925344152553805 25 +cis-Fenvalerate Deltamethrin 0.028816103571521014 21 +trans-Fenvalerate Deltamethrin 0.031108636003518767 26 +Deltamethrin Deltamethrin 1.0 143 +Chlorpyrifos oxon Deltamethrin 0.0003357838342305887 3 +lambda-Cyhalothrin Deltamethrin 0.313086817070396 18 +Tefluthrin Deltamethrin 0.019019463297187296 10 +Transfluthrin Deltamethrin 0.0036645466954395352 9 +cis-Permethrin Deltamethrin 0.006287013227479103 5 +trans-Permethrin Deltamethrin 0.007274112225216022 7 +cis-Allethrin Deltamethrin 0.0029783434185423284 2 +trans-Allethrin Deltamethrin 0.019362675459160216 8 +cis-Cypermethrin_isomer1 Deltamethrin 0.012856939798412358 19 +trans-Cypermethrin_isomer1 Deltamethrin 0.0171900866221837 16 +cis-Cypermethrin_isomer2 Deltamethrin 0.015371353151694099 29 +trans-Cypermethrin_isomer2 Deltamethrin 0.12804917078465342 37 +cis-Cyfluthrin_isomer1 Deltamethrin 0.0441204367336613 15 +trans-Cyfluthrin_isomer1 Deltamethrin 0.06082050281256534 19 +cis-Cyfluthrin_isomer2 Deltamethrin 0.06540034799529876 34 +trans-Cyfluthrin_Isomer2 Deltamethrin 0.0682798425494421 40 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Deltamethrin 0.0017413718567963015 4 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Deltamethrin 0.0009451531538015123 4 +Estragole Deltamethrin 0.005216282156917273 5 +Benzyl benzoate Deltamethrin 0.001069844020423667 2 +Benzyl cinnamate Deltamethrin 0.018469199403906057 10 +Camphor Deltamethrin 0.0153515043886044 6 +Eucalyptol Deltamethrin 0.014221867458701727 7 +Coumarin Deltamethrin 0.004799617494424538 2 +Limonene Deltamethrin 0.009074319228753784 4 +Isomethyl-alpha-ionone Deltamethrin 0.0007616611896011901 3 +delta-Iraldeine Deltamethrin 0.02949764859549533 6 +Safrole Deltamethrin 0.01709955440089592 7 +Cashmeran Deltamethrin 0.008786572006104356 11 +Celestolide Deltamethrin 0.007447455119252671 9 +Phantolide Deltamethrin 0.012118181607899015 10 +Propham Deltamethrin 0.006779689502563448 7 +Propoxur Deltamethrin 0.003573020494907154 2 +Thiobencarb Deltamethrin 0.012005687845590425 2 +Isoprocarb Deltamethrin 0.0009583247464189829 2 +Linuron Deltamethrin 0.010013938181820756 11 +Metobromuron Deltamethrin 0.013755744055382055 7 +Monolinuron Deltamethrin 0.009810422644112467 6 +Pirimicarb Deltamethrin 0.002291105965288626 2 +Benalaxyl Deltamethrin 0.009467909343296024 8 +Benzoximate Deltamethrin 0.006255003890685787 6 +Boscalid Deltamethrin 0.016337846071632148 3 +Butafenacil Deltamethrin 0.02388523473476229 6 +Myclobutanil Deltamethrin 0.0063816659200735485 9 +Oxadixyl Deltamethrin 0.012805021795001235 8 +Picoxystrobin Deltamethrin 0.0946136066052509 17 +Piperonyl butoxide Deltamethrin 0.01774509583980739 10 +Terbumeton Deltamethrin 0.004071249913410797 5 +Rotenone Deltamethrin 0.04373942531162456 17 +Enilconazole Deltamethrin 0.0018257487067111931 6 +Bupirimate Deltamethrin 0.016223236536714012 11 +Buprofezin Deltamethrin 0.05006851646920116 21 +Carboxin Deltamethrin 0.011437232049976065 4 +Ethofumesate Deltamethrin 0.0016532132300030049 3 +Fenamidone Deltamethrin 0.02538556396055245 8 +Perylene Chlorpyrifos oxon 0.036296460167888005 9 +Phenanthrene Chlorpyrifos oxon 0.025018614032055155 4 +Anthracene Chlorpyrifos oxon 0.024398037526565143 4 +Acenaphthene Chlorpyrifos oxon 0.0021352510277672064 3 +Fluoranthene Chlorpyrifos oxon 0.015535205818015926 5 +Pyrene Chlorpyrifos oxon 0.01375303599433952 3 +para-Terphenyl Chlorpyrifos oxon 0.027410947758811054 4 +Benzo[b]naphtho[2,1-d]thiophene Chlorpyrifos oxon 0.017632105209320896 5 +2,3-Benzofluorene Chlorpyrifos oxon 0.006625011650265699 4 +Benzofluoranthene Chlorpyrifos oxon 0.06488601221117452 7 +Benzo(k)fluoranthene Chlorpyrifos oxon 0.04989236400610467 8 +Indeno[1,2,3-cd]pyrene Chlorpyrifos oxon 0.06634704680635377 5 +Dibenzanthracene Chlorpyrifos oxon 0.0713989546947695 5 +Benzophenone Chlorpyrifos oxon 0.01975346948952687 9 +4-Methylbenzophenone Chlorpyrifos oxon 0.007802243044932812 6 +2,4,6-Tribromophenol Chlorpyrifos oxon 0.02222980411740443 9 +2,6-Dichloro-4-nitroaniline Chlorpyrifos oxon 0.17119253502039386 17 +1-Methylphenanthrene Chlorpyrifos oxon 0.005389582597670585 6 +Triclosan Chlorpyrifos oxon 0.09896754687631505 25 +Drometrizole Chlorpyrifos oxon 0.010908648661490668 9 +Enzacamene Chlorpyrifos oxon 0.11786563620590947 24 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Chlorpyrifos oxon 7.161414452677885e-05 1 +1,2,7,9-Tetrachlorodibenzofuran Chlorpyrifos oxon 0.02820729958192091 12 +2,2',3,4,5,5',6-Heptachlorobiphenyl Chlorpyrifos oxon 0.26509697262325516 17 +2,4,6-Trichlorobiphenyl Chlorpyrifos oxon 0.03346113791954634 12 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Chlorpyrifos oxon 0.20254587778575542 18 +Mirex Chlorpyrifos oxon 0.0002484508713559025 2 +beta-Hexachlorocyclohexane Chlorpyrifos oxon 0.007015829340915285 16 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Chlorpyrifos oxon 0.005954923602108111 4 +Lindane Chlorpyrifos oxon 0.006504296068661834 5 +delta-Hexachlorocyclohexane Chlorpyrifos oxon 0.005602693478239058 5 +epsilon-Hexachlorocyclohexane Chlorpyrifos oxon 0.007118425425344728 4 +Pentachlorobenzene Chlorpyrifos oxon 0.05604732320175966 9 +Hexachlorobenzene Chlorpyrifos oxon 0.12830417634702623 11 +2,4'-Dichlorodiphenyldichloroethylene Chlorpyrifos oxon 0.05808919510694962 14 +2,4'-Dichlorodiphenyldichloroethane Chlorpyrifos oxon 0.5874175823262535 18 +2,4'-Dichlorodiphenyltrichloroethane Chlorpyrifos oxon 0.01771655663025161 12 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Chlorpyrifos oxon 0.07075307851934969 10 +2,4,4'-Trichlorobiphenyl Chlorpyrifos oxon 0.023716098969376417 9 +2,2',4,5,5'-Pentachlorobiphenyl Chlorpyrifos oxon 0.12388304622720514 17 +2,3',4,4',5-Pentachlorobiphenyl Chlorpyrifos oxon 0.11632204710563963 12 +2,2',3,4,4',5'-Hexachlorobiphenyl Chlorpyrifos oxon 0.18225408363940324 18 +2,2',4,4',5,5'-Hexachlorobiphenyl Chlorpyrifos oxon 0.10394902139677997 20 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Chlorpyrifos oxon 0.2596229178762735 23 +2,2',5,5'-Tetrachlorobiphenyl Chlorpyrifos oxon 0.05470919403084141 15 +2,3',4,6-Tetrachlorobiphenyl Chlorpyrifos oxon 0.05782798242454511 12 +2,3',5',6-Tetrachlorobiphenyl Chlorpyrifos oxon 0.05680709769080897 9 +2,2',3,4',5-Pentachlorobiphenyl Chlorpyrifos oxon 0.11967064297727308 19 +2,3,3',4,5-Pentachlorobiphenyl Chlorpyrifos oxon 0.12154001674811421 12 +3,3',4,5,5'-Pentachlorobiphenyl Chlorpyrifos oxon 0.12500759429999075 11 +2,3',4,4',5',6-Hexachlorobiphenyl Chlorpyrifos oxon 0.20371500539275347 17 +2,3,3',4,5,6-Hexachlorobiphenyl Chlorpyrifos oxon 0.20333086657182933 24 +2,3,3',4',5',6-Hexachlorobiphenyl Chlorpyrifos oxon 0.20235003448562544 18 +2,3,3',4',5,6-Hexachlorobiphenyl Chlorpyrifos oxon 0.188218892856505 11 +2,3,3',4',5,5',6-Heptachlorobiphenyl Chlorpyrifos oxon 0.28778543803739703 20 +cis-Prallethrin Chlorpyrifos oxon 0.03286218075488606 11 +trans-Prallethrin Chlorpyrifos oxon 0.010317662859512727 9 +cis-Resmethrin Chlorpyrifos oxon 0.00011286789432447365 1 +trans-Resmethrin Chlorpyrifos oxon 0.15765608008733442 13 +cis-Tetramethrin Chlorpyrifos oxon 0.007193791391804408 12 +trans-Tetramethrin Chlorpyrifos oxon 0.001503125640889427 3 +Bifenthrin Chlorpyrifos oxon 0.021871928488297377 6 +Fenpropathrin Chlorpyrifos oxon 0.00703764264097545 4 +cis-Phenothrin Chlorpyrifos oxon 0.005746880244978885 8 +trans-Phenothrin Chlorpyrifos oxon 0.0027990834585323067 9 +Deltamethrin Chlorpyrifos oxon 0.0003357838342305887 3 +Chlorpyrifos oxon Chlorpyrifos oxon 1.0 93 +lambda-Cyhalothrin Chlorpyrifos oxon 0.0004566482978041093 1 +Transfluthrin Chlorpyrifos oxon 0.03657431304347759 12 +cis-Permethrin Chlorpyrifos oxon 0.014957258045055497 5 +trans-Permethrin Chlorpyrifos oxon 0.015854270727641312 5 +cis-Allethrin Chlorpyrifos oxon 0.012934593154034574 9 +trans-Allethrin Chlorpyrifos oxon 0.03225938899987587 8 +cis-Cypermethrin_isomer1 Chlorpyrifos oxon 0.011496384697037084 5 +trans-Cypermethrin_isomer1 Chlorpyrifos oxon 0.004557880718896174 5 +cis-Cypermethrin_isomer2 Chlorpyrifos oxon 0.004089053689267867 4 +trans-Cypermethrin_isomer2 Chlorpyrifos oxon 0.012906242567647698 11 +cis-Cyfluthrin_isomer1 Chlorpyrifos oxon 0.011629610714520995 9 +trans-Cyfluthrin_isomer1 Chlorpyrifos oxon 0.009743807584707484 8 +cis-Cyfluthrin_isomer2 Chlorpyrifos oxon 0.0018028522795599583 3 +trans-Cyfluthrin_Isomer2 Chlorpyrifos oxon 0.003169787452203965 4 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Chlorpyrifos oxon 0.037133687686658895 19 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Chlorpyrifos oxon 0.05589526538908995 23 +Estragole Chlorpyrifos oxon 0.004333579390288365 4 +Benzyl benzoate Chlorpyrifos oxon 0.07526734055001803 5 +Benzyl cinnamate Chlorpyrifos oxon 0.06437236176125198 8 +Benzyl salicylate Chlorpyrifos oxon 0.14227278000514534 4 +Camphor Chlorpyrifos oxon 0.0004039377913455153 1 +Eucalyptol Chlorpyrifos oxon 0.008247101229764383 6 +Coumarin Chlorpyrifos oxon 0.06541442622614758 2 +Limonene Chlorpyrifos oxon 0.003479059660109711 3 +Isomethyl-alpha-ionone Chlorpyrifos oxon 0.0148367694599426 5 +delta-Iraldeine Chlorpyrifos oxon 0.007017578463332564 8 +Safrole Chlorpyrifos oxon 0.029070430108926185 7 +Cashmeran Chlorpyrifos oxon 0.02293794452773258 10 +Celestolide Chlorpyrifos oxon 0.0010871364358418685 2 +Phantolide Chlorpyrifos oxon 0.0037892505691323403 3 +Iprovalicarb isomer 2 Chlorpyrifos oxon 0.01254572558614548 10 +Propham Chlorpyrifos oxon 0.000329847513247497 1 +Propoxur Chlorpyrifos oxon 0.0075404534259823465 2 +Thiobencarb Chlorpyrifos oxon 0.010431870574067487 8 +Isoprocarb Chlorpyrifos oxon 0.004644072106743668 1 +Linuron Chlorpyrifos oxon 0.055048620907352346 30 +Metobromuron Chlorpyrifos oxon 0.017035326005392013 13 +Monolinuron Chlorpyrifos oxon 0.049283177272492276 17 +Pirimicarb Chlorpyrifos oxon 0.0032029926833771704 3 +Benzoximate Chlorpyrifos oxon 0.010651614574046574 5 +Boscalid Chlorpyrifos oxon 0.02420509319982581 16 +Butafenacil Chlorpyrifos oxon 0.0014028898238185345 1 +Myclobutanil Chlorpyrifos oxon 0.23681987237782184 21 +Oxadixyl Chlorpyrifos oxon 0.024327751094230042 15 +Picoxystrobin Chlorpyrifos oxon 0.1154395707974471 6 +Terbumeton Chlorpyrifos oxon 0.006693782390905344 5 +Rotenone Chlorpyrifos oxon 0.007071217122739253 2 +Enilconazole Chlorpyrifos oxon 0.02762920084145792 14 +Acibenzolar-S-methyl Chlorpyrifos oxon 0.007100956019166842 5 +Bupirimate Chlorpyrifos oxon 0.02578655696790902 6 +Buprofezin Chlorpyrifos oxon 0.010673281166499902 6 +Carboxin Chlorpyrifos oxon 0.0007804316819836678 3 +Ethofumesate Chlorpyrifos oxon 0.03008805733732632 10 +Fenamidone Chlorpyrifos oxon 0.008017165415374613 6 +Enzacamene lambda-Cyhalothrin 0.0006780390862420291 1 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol lambda-Cyhalothrin 0.01905890414395151 9 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane lambda-Cyhalothrin 0.001119830000304321 1 +Lindane lambda-Cyhalothrin 0.0011885006451296943 1 +delta-Hexachlorocyclohexane lambda-Cyhalothrin 0.0010786528627195564 1 +epsilon-Hexachlorocyclohexane lambda-Cyhalothrin 0.0013710973922912981 1 +2,4'-Dichlorodiphenyldichloroethane lambda-Cyhalothrin 0.0006839664947076233 1 +cis-Prallethrin lambda-Cyhalothrin 0.000234838316982406 1 +cis-Resmethrin lambda-Cyhalothrin 0.024189360640673858 7 +cis-Tetramethrin lambda-Cyhalothrin 0.003780384292726587 1 +trans-Tetramethrin lambda-Cyhalothrin 0.004308959844709 1 +Bifenthrin lambda-Cyhalothrin 0.0018080621871534247 1 +Fenpropathrin lambda-Cyhalothrin 0.0934730474240549 9 +cis-Phenothrin lambda-Cyhalothrin 0.04742246219179425 3 +trans-Phenothrin lambda-Cyhalothrin 0.031800257479710194 2 +cis-Cyphenothrin lambda-Cyhalothrin 0.19051568860204018 13 +Flucythrinate_isomer1 lambda-Cyhalothrin 0.13340760754117206 25 +Flucythrinate_isomer2 lambda-Cyhalothrin 0.13274612077345915 21 +cis-Fenvalerate lambda-Cyhalothrin 0.08806428597638487 17 +trans-Fenvalerate lambda-Cyhalothrin 0.08593832677163 19 +Deltamethrin lambda-Cyhalothrin 0.313086817070396 18 +Chlorpyrifos oxon lambda-Cyhalothrin 0.0004566482978041093 1 +lambda-Cyhalothrin lambda-Cyhalothrin 1.0 41 +Tefluthrin lambda-Cyhalothrin 0.010727495036416923 6 +Transfluthrin lambda-Cyhalothrin 0.001433023169742603 3 +cis-Permethrin lambda-Cyhalothrin 0.0023757944626587647 3 +trans-Permethrin lambda-Cyhalothrin 0.0019068330152279861 4 +cis-Allethrin lambda-Cyhalothrin 0.00021988895598564555 1 +trans-Allethrin lambda-Cyhalothrin 0.0026324888562874165 1 +cis-Cypermethrin_isomer1 lambda-Cyhalothrin 0.10321880963883408 17 +trans-Cypermethrin_isomer1 lambda-Cyhalothrin 0.0224430172940762 8 +cis-Cypermethrin_isomer2 lambda-Cyhalothrin 0.14774220773952265 17 +trans-Cypermethrin_isomer2 lambda-Cyhalothrin 0.2100465310793288 19 +cis-Cyfluthrin_isomer1 lambda-Cyhalothrin 0.02640287288114007 13 +trans-Cyfluthrin_isomer1 lambda-Cyhalothrin 0.06147440478875652 16 +cis-Cyfluthrin_isomer2 lambda-Cyhalothrin 0.30370605881410573 18 +trans-Cyfluthrin_Isomer2 lambda-Cyhalothrin 0.020044489469728224 16 +Benzyl benzoate lambda-Cyhalothrin 0.0029132334992115214 1 +Benzyl cinnamate lambda-Cyhalothrin 0.0038395227862731626 1 +Benzoximate lambda-Cyhalothrin 0.010623947333627712 2 +Boscalid lambda-Cyhalothrin 0.0010983227355045692 1 +Butafenacil lambda-Cyhalothrin 0.0029481799847099815 1 +Myclobutanil lambda-Cyhalothrin 0.0004914029172050592 1 +Picoxystrobin lambda-Cyhalothrin 0.059353397357156217 8 +Rotenone lambda-Cyhalothrin 0.0205485544517686 8 +Enilconazole lambda-Cyhalothrin 0.0011268249628564931 1 +Bupirimate lambda-Cyhalothrin 0.0002407900761955769 1 +Fenamidone lambda-Cyhalothrin 0.004129170239233964 2 +Triclosan Tefluthrin 0.01868576227399019 2 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Tefluthrin 0.009996365318416476 7 +Octrizole Tefluthrin 0.0019252706264926349 3 +beta-Hexachlorocyclohexane Tefluthrin 0.019451558854560687 3 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Tefluthrin 0.04001350558436775 4 +Lindane Tefluthrin 0.050036253893782516 5 +delta-Hexachlorocyclohexane Tefluthrin 0.03949130187180253 4 +epsilon-Hexachlorocyclohexane Tefluthrin 0.04534968552365445 5 +2,4'-Dichlorodiphenyldichloroethane Tefluthrin 0.0018819838549084514 2 +cis-Prallethrin Tefluthrin 0.0015368278642350036 3 +trans-Prallethrin Tefluthrin 0.08643066111742982 7 +cis-Resmethrin Tefluthrin 0.01021825246601301 10 +cis-Tetramethrin Tefluthrin 0.030500594766440865 5 +trans-Tetramethrin Tefluthrin 0.005097405542985425 3 +Bifenthrin Tefluthrin 0.00019867715319198104 1 +Fenpropathrin Tefluthrin 0.007261692485905319 10 +cis-Cyphenothrin Tefluthrin 0.05057427001524896 11 +Flucythrinate_isomer1 Tefluthrin 0.0241710910044508 7 +Flucythrinate_isomer2 Tefluthrin 0.021682293564811134 8 +cis-Fenvalerate Tefluthrin 0.015430765834368148 8 +trans-Fenvalerate Tefluthrin 0.01272336715555338 8 +Deltamethrin Tefluthrin 0.019019463297187296 10 +lambda-Cyhalothrin Tefluthrin 0.010727495036416923 6 +Tefluthrin Tefluthrin 1.0 26 +Transfluthrin Tefluthrin 0.0015250146498229395 3 +cis-Permethrin Tefluthrin 0.041588792442491654 6 +trans-Permethrin Tefluthrin 0.056161642754271275 7 +cis-Allethrin Tefluthrin 0.0002731785038054466 1 +trans-Allethrin Tefluthrin 0.18198836481137698 8 +cis-Cypermethrin_isomer1 Tefluthrin 0.053123767330243564 9 +trans-Cypermethrin_isomer1 Tefluthrin 0.012251604851816655 6 +cis-Cypermethrin_isomer2 Tefluthrin 0.042331494777083374 10 +trans-Cypermethrin_isomer2 Tefluthrin 0.018451258693572368 9 +cis-Cyfluthrin_isomer1 Tefluthrin 0.011689294939302715 9 +trans-Cyfluthrin_isomer1 Tefluthrin 0.027491336761631947 14 +cis-Cyfluthrin_isomer2 Tefluthrin 0.019241124849666592 8 +trans-Cyfluthrin_Isomer2 Tefluthrin 0.05138087988859834 12 +Thiobencarb Tefluthrin 0.007824477872099158 2 +Metobromuron Tefluthrin 0.0006903341955050081 1 +Benalaxyl Tefluthrin 0.003734436018720288 6 +Benzoximate Tefluthrin 0.0002165030836590117 1 +Boscalid Tefluthrin 0.00022425260060616122 2 +Butafenacil Tefluthrin 0.003248673231597303 1 +Myclobutanil Tefluthrin 0.08304184131521132 4 +Oxadixyl Tefluthrin 0.009256228764140203 2 +Picoxystrobin Tefluthrin 0.1169593139707502 10 +Piperonyl butoxide Tefluthrin 0.005394406091754931 5 +Rotenone Tefluthrin 0.00892206872283739 9 +Enilconazole Tefluthrin 0.0016549075596600327 3 +Bupirimate Tefluthrin 0.026685635926931756 4 +Buprofezin Tefluthrin 0.06369714605750054 8 +Ethofumesate Tefluthrin 0.010162821087072343 4 +Fenamidone Tefluthrin 0.048329475132303006 9 +Perylene Transfluthrin 0.018431113763733808 3 +Phenanthrene Transfluthrin 0.018837077981215172 3 +Anthracene Transfluthrin 0.01871176031725236 3 +Acenaphthene Transfluthrin 0.028718425079773246 3 +Fluoranthene Transfluthrin 0.025581676719200613 3 +Pyrene Transfluthrin 0.02612490271387808 3 +para-Terphenyl Transfluthrin 0.031368416094261026 3 +Benzo[b]naphtho[2,1-d]thiophene Transfluthrin 0.020137692346020197 4 +2,3-Benzofluorene Transfluthrin 0.03440939260097592 3 +Benzofluoranthene Transfluthrin 0.014718560473117825 2 +Benzo(k)fluoranthene Transfluthrin 0.018002716888237114 3 +Indeno[1,2,3-cd]pyrene Transfluthrin 0.017589466398759964 3 +Dibenzanthracene Transfluthrin 0.01678010561985669 3 +Benzophenone Transfluthrin 0.009338571415306751 2 +4-Methylbenzophenone Transfluthrin 0.000933355578042268 2 +1-Methylphenanthrene Transfluthrin 0.04765999796249942 3 +Triclosan Transfluthrin 0.039352490944969946 10 +Drometrizole Transfluthrin 0.008756382643367215 5 +Enzacamene Transfluthrin 0.04937794245441153 10 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Transfluthrin 0.0013073670109344758 4 +1,2,7,9-Tetrachlorodibenzofuran Transfluthrin 0.0007037332415435887 1 +2,2',3,4,5,5',6-Heptachlorobiphenyl Transfluthrin 0.0024112741019910117 1 +2,4,6-Trichlorobiphenyl Transfluthrin 0.0005379609685707929 3 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Transfluthrin 0.000468178872454746 1 +beta-Hexachlorocyclohexane Transfluthrin 0.02152324160337226 9 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Transfluthrin 0.0020730588625634057 6 +Lindane Transfluthrin 0.00238979574041193 6 +delta-Hexachlorocyclohexane Transfluthrin 0.00289795113645829 7 +epsilon-Hexachlorocyclohexane Transfluthrin 0.0019962854779939595 5 +Pentachlorobenzene Transfluthrin 0.012769330657808985 3 +Hexachlorobenzene Transfluthrin 0.0048509542848665065 2 +2,4'-Dichlorodiphenyldichloroethylene Transfluthrin 0.030450027928873028 6 +2,4'-Dichlorodiphenyldichloroethane Transfluthrin 0.0024086499995219033 5 +2,4'-Dichlorodiphenyltrichloroethane Transfluthrin 0.012884373028243133 3 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Transfluthrin 0.0006190041130333815 1 +2,4,4'-Trichlorobiphenyl Transfluthrin 0.0002850580399213345 1 +2,2',4,5,5'-Pentachlorobiphenyl Transfluthrin 0.0011612731172971284 1 +2,2',3,4,4',5'-Hexachlorobiphenyl Transfluthrin 0.0011386881532267864 1 +2,2',4,4',5,5'-Hexachlorobiphenyl Transfluthrin 0.0034393875528529873 5 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Transfluthrin 0.0014869043062233005 1 +2,2',5,5'-Tetrachlorobiphenyl Transfluthrin 0.0010779182776093825 2 +2,3',4,6-Tetrachlorobiphenyl Transfluthrin 0.0004303973461900819 2 +2,3',5',6-Tetrachlorobiphenyl Transfluthrin 0.00037585713422570054 1 +2,2',3,4',5-Pentachlorobiphenyl Transfluthrin 0.0016007921735569735 2 +2,3',4,4',5',6-Hexachlorobiphenyl Transfluthrin 0.0004879252618082492 1 +2,3,3',4,5,6-Hexachlorobiphenyl Transfluthrin 0.0003167665699966116 1 +2,3,3',4',5',6-Hexachlorobiphenyl Transfluthrin 0.0005337690124505558 2 +2,3,3',4',5,6-Hexachlorobiphenyl Transfluthrin 0.000113973513497417 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl Transfluthrin 0.0004763610868651247 1 +cis-Prallethrin Transfluthrin 0.039346964365414246 8 +trans-Prallethrin Transfluthrin 0.07469520884073658 9 +cis-Resmethrin Transfluthrin 0.08931944275356023 20 +trans-Resmethrin Transfluthrin 0.018864203603068702 5 +cis-Tetramethrin Transfluthrin 0.01931456542346493 7 +trans-Tetramethrin Transfluthrin 0.019413538985502413 4 +Bifenthrin Transfluthrin 0.10385651335329095 7 +Fenpropathrin Transfluthrin 0.009681270623150719 12 +cis-Phenothrin Transfluthrin 0.000503295728401392 1 +trans-Phenothrin Transfluthrin 0.0004977225909238628 1 +cis-Cyphenothrin Transfluthrin 0.015603614855893427 9 +Flucythrinate_isomer1 Transfluthrin 0.004943615903291879 7 +Flucythrinate_isomer2 Transfluthrin 0.00362199294403584 4 +cis-Fenvalerate Transfluthrin 0.018285533126350298 11 +trans-Fenvalerate Transfluthrin 0.016392521176237115 10 +Deltamethrin Transfluthrin 0.0036645466954395352 9 +Chlorpyrifos oxon Transfluthrin 0.03657431304347759 12 +lambda-Cyhalothrin Transfluthrin 0.001433023169742603 3 +Tefluthrin Transfluthrin 0.0015250146498229395 3 +Transfluthrin Transfluthrin 1.0 55 +cis-Permethrin Transfluthrin 0.03394340580409532 9 +trans-Permethrin Transfluthrin 0.03807562552386917 10 +cis-Allethrin Transfluthrin 0.006053499979384882 5 +trans-Allethrin Transfluthrin 0.019982618404632533 8 +cis-Cypermethrin_isomer1 Transfluthrin 0.013185905439126686 10 +trans-Cypermethrin_isomer1 Transfluthrin 0.07985961728851523 13 +cis-Cypermethrin_isomer2 Transfluthrin 0.01943503339546452 10 +trans-Cypermethrin_isomer2 Transfluthrin 0.04241180928718443 16 +cis-Cyfluthrin_isomer1 Transfluthrin 0.11410822796892452 11 +trans-Cyfluthrin_isomer1 Transfluthrin 0.16729011059104631 13 +cis-Cyfluthrin_isomer2 Transfluthrin 0.021328391914682606 11 +trans-Cyfluthrin_Isomer2 Transfluthrin 0.01609180399012622 12 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Transfluthrin 0.005331692580455591 3 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Transfluthrin 0.010473476564025088 4 +Estragole Transfluthrin 0.019568910415366937 3 +Benzyl benzoate Transfluthrin 0.002556639285106625 1 +Benzyl cinnamate Transfluthrin 0.012200370493712554 4 +Benzyl salicylate Transfluthrin 0.00023780333158582027 1 +Camphor Transfluthrin 0.00013219397253318155 1 +Eucalyptol Transfluthrin 0.00039800881978734504 1 +Limonene Transfluthrin 0.007171306622310918 2 +Safrole Transfluthrin 0.011627837296948234 3 +Cashmeran Transfluthrin 0.0005880857448402635 2 +Phantolide Transfluthrin 0.00033761044008898713 2 +Iprovalicarb isomer 2 Transfluthrin 0.005300165406078345 5 +Thiobencarb Transfluthrin 0.010193428090700554 2 +Linuron Transfluthrin 0.04630044361999903 9 +Metobromuron Transfluthrin 0.0004206991830030622 2 +Monolinuron Transfluthrin 0.0008079311628893203 1 +Pirimicarb Transfluthrin 0.0004141659971184457 1 +Benalaxyl Transfluthrin 0.012578604487485058 3 +Benzoximate Transfluthrin 0.0322060175440023 6 +Boscalid Transfluthrin 0.11097198524493683 6 +Myclobutanil Transfluthrin 0.021731949154406873 12 +Oxadixyl Transfluthrin 0.11826660204524385 12 +Picoxystrobin Transfluthrin 0.022836706813010806 14 +Piperonyl butoxide Transfluthrin 0.007380588632258457 6 +Terbumeton Transfluthrin 0.00010403680575729749 1 +Rotenone Transfluthrin 0.025481737291677964 16 +Enilconazole Transfluthrin 0.016188150560685354 11 +Bupirimate Transfluthrin 0.008057382363051523 8 +Buprofezin Transfluthrin 0.024630112919304975 14 +Carboxin Transfluthrin 0.00033142364683485083 2 +Ethofumesate Transfluthrin 0.029157306058932218 12 +Fenamidone Transfluthrin 0.00434534268029665 5 +Triclosan cis-Permethrin 0.008639681889357124 6 +Drometrizole cis-Permethrin 0.001100478925201056 1 +Enzacamene cis-Permethrin 0.0002526167519650016 2 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol cis-Permethrin 0.0025584804069626803 2 +1,2,7,9-Tetrachlorodibenzofuran cis-Permethrin 0.0037106140284662898 3 +2,2',3,4,5,5',6-Heptachlorobiphenyl cis-Permethrin 0.0026606417247348408 2 +2,4,6-Trichlorobiphenyl cis-Permethrin 0.0006552491986347985 2 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl cis-Permethrin 0.004826323709637297 2 +beta-Hexachlorocyclohexane cis-Permethrin 0.0030068369114511937 4 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane cis-Permethrin 0.013362860676791289 6 +Lindane cis-Permethrin 0.015980568901767033 7 +delta-Hexachlorocyclohexane cis-Permethrin 0.01689428588670604 8 +epsilon-Hexachlorocyclohexane cis-Permethrin 0.015805886993887415 7 +2,4'-Dichlorodiphenyldichloroethylene cis-Permethrin 0.01610112605493746 6 +2,4'-Dichlorodiphenyldichloroethane cis-Permethrin 9.106590821866517e-05 1 +2,4'-Dichlorodiphenyltrichloroethane cis-Permethrin 0.0029789149816931994 4 +1,2,7,9-Tetrachlorodibenzo-p-dioxin cis-Permethrin 0.016873737479565134 4 +2,4,4'-Trichlorobiphenyl cis-Permethrin 0.000892922800605313 2 +2,2',4,5,5'-Pentachlorobiphenyl cis-Permethrin 0.009324481778226652 1 +2,3',4,4',5-Pentachlorobiphenyl cis-Permethrin 0.0027725494849998554 2 +2,2',3,4,4',5'-Hexachlorobiphenyl cis-Permethrin 0.0001943232454233891 1 +2,2',4,4',5,5'-Hexachlorobiphenyl cis-Permethrin 0.0007810244598898537 2 +2,2',3,4,4',5,5'-Heptachlorobiphenyl cis-Permethrin 0.0018447127680138705 2 +2,2',5,5'-Tetrachlorobiphenyl cis-Permethrin 0.04160498706143725 4 +2,3',4,6-Tetrachlorobiphenyl cis-Permethrin 0.05007966410072825 3 +2,3',5',6-Tetrachlorobiphenyl cis-Permethrin 0.04844290287391145 3 +2,2',3,4',5-Pentachlorobiphenyl cis-Permethrin 0.00997073631221497 2 +2,3,3',4,5-Pentachlorobiphenyl cis-Permethrin 0.019153223008371457 2 +3,3',4,5,5'-Pentachlorobiphenyl cis-Permethrin 0.00248137063936272 1 +2,3,3',4,5,6-Hexachlorobiphenyl cis-Permethrin 0.008921342968978641 3 +2,3,3',4',5,5',6-Heptachlorobiphenyl cis-Permethrin 0.0023032063624700873 2 +cis-Prallethrin cis-Permethrin 0.08156055344323465 10 +trans-Prallethrin cis-Permethrin 0.10884442362930746 12 +cis-Resmethrin cis-Permethrin 0.042409228421963124 4 +trans-Resmethrin cis-Permethrin 0.014078264798861985 11 +cis-Tetramethrin cis-Permethrin 0.12388161337898185 12 +trans-Tetramethrin cis-Permethrin 0.1727833846046423 13 +Bifenthrin cis-Permethrin 0.002235209438517411 1 +Fenpropathrin cis-Permethrin 0.005779361854300417 5 +cis-Phenothrin cis-Permethrin 0.14822284722327347 4 +trans-Phenothrin cis-Permethrin 0.14030880015086383 5 +cis-Cyphenothrin cis-Permethrin 0.0011836017872965587 3 +Flucythrinate_isomer1 cis-Permethrin 0.0024978144458729077 4 +Flucythrinate_isomer2 cis-Permethrin 0.0024712394803702857 4 +cis-Fenvalerate cis-Permethrin 0.04420432859290726 7 +trans-Fenvalerate cis-Permethrin 0.03567103339116201 8 +Deltamethrin cis-Permethrin 0.006287013227479103 5 +Chlorpyrifos oxon cis-Permethrin 0.014957258045055497 5 +lambda-Cyhalothrin cis-Permethrin 0.0023757944626587647 3 +Tefluthrin cis-Permethrin 0.041588792442491654 6 +Transfluthrin cis-Permethrin 0.03394340580409532 9 +cis-Permethrin cis-Permethrin 1.0 35 +trans-Permethrin cis-Permethrin 0.9954614581922383 31 +cis-Allethrin cis-Permethrin 0.16574396736189664 9 +trans-Allethrin cis-Permethrin 0.19594824592037824 14 +cis-Cypermethrin_isomer1 cis-Permethrin 0.0494045259636102 17 +trans-Cypermethrin_isomer1 cis-Permethrin 0.08264101793738429 15 +cis-Cypermethrin_isomer2 cis-Permethrin 0.06058070724621903 19 +trans-Cypermethrin_isomer2 cis-Permethrin 0.050799436148874534 19 +cis-Cyfluthrin_isomer1 cis-Permethrin 0.010948751834426562 5 +trans-Cyfluthrin_isomer1 cis-Permethrin 0.023210184940466352 10 +cis-Cyfluthrin_isomer2 cis-Permethrin 0.0364094799823164 11 +trans-Cyfluthrin_Isomer2 cis-Permethrin 0.06598064349199134 9 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin cis-Permethrin 0.0070109756476131055 5 +Benzyl benzoate cis-Permethrin 0.0004957415075768704 1 +Iprovalicarb isomer 2 cis-Permethrin 0.014591902178663197 4 +Thiobencarb cis-Permethrin 0.008207727649454462 3 +Linuron cis-Permethrin 0.0006017675605650905 3 +Metobromuron cis-Permethrin 0.0003343381387406058 1 +Benalaxyl cis-Permethrin 0.0027916776509177644 3 +Benzoximate cis-Permethrin 0.0018683000753154848 3 +Boscalid cis-Permethrin 0.018343416203481365 4 +Myclobutanil cis-Permethrin 0.002730513894031532 3 +Oxadixyl cis-Permethrin 0.00027812097579079287 2 +Picoxystrobin cis-Permethrin 0.13696911606571807 14 +Rotenone cis-Permethrin 0.009211856868497478 9 +Enilconazole cis-Permethrin 0.0076796774007265615 8 +Acibenzolar-S-methyl cis-Permethrin 0.0006711048949875755 1 +Bupirimate cis-Permethrin 0.021367364800463463 9 +Buprofezin cis-Permethrin 0.00789966362003755 8 +Carboxin cis-Permethrin 0.000355567455702137 1 +Ethofumesate cis-Permethrin 0.025355745529664703 10 +Fenamidone cis-Permethrin 0.0336080987239482 12 +Triclosan trans-Permethrin 0.009746719024092717 7 +Drometrizole trans-Permethrin 0.0009006881358405367 1 +Enzacamene trans-Permethrin 0.00013223591796117636 1 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol trans-Permethrin 0.0034646646447205665 3 +1,2,7,9-Tetrachlorodibenzofuran trans-Permethrin 0.0037663383176998 2 +2,2',3,4,5,5',6-Heptachlorobiphenyl trans-Permethrin 0.002746378638497283 2 +2,4,6-Trichlorobiphenyl trans-Permethrin 0.0004410443416258986 1 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl trans-Permethrin 0.005171795936402559 2 +beta-Hexachlorocyclohexane trans-Permethrin 0.002554628669037896 3 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane trans-Permethrin 0.014099387972510565 7 +Lindane trans-Permethrin 0.016617352565584248 6 +delta-Hexachlorocyclohexane trans-Permethrin 0.017297312039581698 6 +epsilon-Hexachlorocyclohexane trans-Permethrin 0.016493292021678232 7 +2,4'-Dichlorodiphenyldichloroethylene trans-Permethrin 0.016245052299085662 6 +2,4'-Dichlorodiphenyltrichloroethane trans-Permethrin 0.0036596768068566377 3 +1,2,7,9-Tetrachlorodibenzo-p-dioxin trans-Permethrin 0.018635659618236884 4 +2,4,4'-Trichlorobiphenyl trans-Permethrin 0.0005615218411471734 1 +2,2',4,5,5'-Pentachlorobiphenyl trans-Permethrin 0.008998105697185852 1 +2,3',4,4',5-Pentachlorobiphenyl trans-Permethrin 0.002635684500509727 2 +2,2',3,4,4',5'-Hexachlorobiphenyl trans-Permethrin 0.00015904406496371448 1 +2,2',4,4',5,5'-Hexachlorobiphenyl trans-Permethrin 0.0009490675482231752 2 +2,2',3,4,4',5,5'-Heptachlorobiphenyl trans-Permethrin 0.001910754651025184 2 +2,2',5,5'-Tetrachlorobiphenyl trans-Permethrin 0.040281073542247456 4 +2,3',4,6-Tetrachlorobiphenyl trans-Permethrin 0.04851043875218641 3 +2,3',5',6-Tetrachlorobiphenyl trans-Permethrin 0.04680365134770825 3 +2,2',3,4',5-Pentachlorobiphenyl trans-Permethrin 0.009651080113237193 2 +2,3,3',4,5-Pentachlorobiphenyl trans-Permethrin 0.018519704030065212 2 +3,3',4,5,5'-Pentachlorobiphenyl trans-Permethrin 0.002437018401469839 1 +2,3,3',4,5,6-Hexachlorobiphenyl trans-Permethrin 0.008611525482840377 3 +2,3,3',4',5,5',6-Heptachlorobiphenyl trans-Permethrin 0.0023715199521180583 2 +cis-Prallethrin trans-Permethrin 0.0865109104361334 10 +trans-Prallethrin trans-Permethrin 0.1106620836715216 12 +cis-Resmethrin trans-Permethrin 0.05338998044614797 4 +trans-Resmethrin trans-Permethrin 0.016086834166450747 11 +cis-Tetramethrin trans-Permethrin 0.12356067087729417 12 +trans-Tetramethrin trans-Permethrin 0.1810051570088992 13 +Bifenthrin trans-Permethrin 0.006615374367388468 2 +Fenpropathrin trans-Permethrin 0.007924225322756804 6 +cis-Phenothrin trans-Permethrin 0.1471215544838176 7 +trans-Phenothrin trans-Permethrin 0.13947426731818435 8 +cis-Cyphenothrin trans-Permethrin 0.0038903962999635136 5 +Flucythrinate_isomer1 trans-Permethrin 0.0031090595154610362 5 +Flucythrinate_isomer2 trans-Permethrin 0.0030458023149540895 5 +cis-Fenvalerate trans-Permethrin 0.04737590250465796 9 +trans-Fenvalerate trans-Permethrin 0.03812680466622751 11 +Deltamethrin trans-Permethrin 0.007274112225216022 7 +Chlorpyrifos oxon trans-Permethrin 0.015854270727641312 5 +lambda-Cyhalothrin trans-Permethrin 0.0019068330152279861 4 +Tefluthrin trans-Permethrin 0.056161642754271275 7 +Transfluthrin trans-Permethrin 0.03807562552386917 10 +cis-Permethrin trans-Permethrin 0.9954614581922383 31 +trans-Permethrin trans-Permethrin 1.0 39 +cis-Allethrin trans-Permethrin 0.16753712637696985 8 +trans-Allethrin trans-Permethrin 0.20428936032192316 15 +cis-Cypermethrin_isomer1 trans-Permethrin 0.06849281451868047 18 +trans-Cypermethrin_isomer1 trans-Permethrin 0.0888701074549413 15 +cis-Cypermethrin_isomer2 trans-Permethrin 0.07873077102314723 22 +trans-Cypermethrin_isomer2 trans-Permethrin 0.06983656229077853 23 +cis-Cyfluthrin_isomer1 trans-Permethrin 0.012677823475826928 7 +trans-Cyfluthrin_isomer1 trans-Permethrin 0.026884574660060372 14 +cis-Cyfluthrin_isomer2 trans-Permethrin 0.03778010139169549 12 +trans-Cyfluthrin_Isomer2 trans-Permethrin 0.07409325196128927 11 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin trans-Permethrin 0.0073070523245374035 5 +Benzyl benzoate trans-Permethrin 0.0004057401592098752 1 +Iprovalicarb isomer 2 trans-Permethrin 0.016049360905587902 4 +Thiobencarb trans-Permethrin 0.0005050643931102419 2 +Linuron trans-Permethrin 0.00025916682633223063 2 +Metobromuron trans-Permethrin 0.0004141521444118018 1 +Benalaxyl trans-Permethrin 0.0035267421994938856 3 +Benzoximate trans-Permethrin 0.001981534333270139 3 +Boscalid trans-Permethrin 0.021744727966444336 6 +Myclobutanil trans-Permethrin 0.003524004426607532 2 +Oxadixyl trans-Permethrin 0.00017942349902899028 1 +Picoxystrobin trans-Permethrin 0.14854553413550745 14 +Rotenone trans-Permethrin 0.010822664024278287 11 +Enilconazole trans-Permethrin 0.00750364918733405 7 +Acibenzolar-S-methyl trans-Permethrin 0.0005492665084062244 1 +Bupirimate trans-Permethrin 0.020983494743280397 8 +Buprofezin trans-Permethrin 0.008698905151640228 7 +Carboxin trans-Permethrin 0.00029101455875986924 1 +Ethofumesate trans-Permethrin 0.0265397848335148 9 +Fenamidone trans-Permethrin 0.037158313842249 12 +Benzo[b]naphtho[2,1-d]thiophene cis-Allethrin 0.006613273832794501 2 +Indeno[1,2,3-cd]pyrene cis-Allethrin 0.0006875027244596127 1 +Benzophenone cis-Allethrin 0.00015730914419347366 1 +4-Methylbenzophenone cis-Allethrin 5.3710308308118855e-05 1 +2,4,6-Tribromophenol cis-Allethrin 0.0018517432926059398 3 +2,6-Dichloro-4-nitroaniline cis-Allethrin 0.0012846629246096892 3 +Triclosan cis-Allethrin 0.02311927531981805 16 +Drometrizole cis-Allethrin 0.00041350468992789463 1 +Enzacamene cis-Allethrin 0.00048267622735147144 2 +1,2,7,9-Tetrachlorodibenzofuran cis-Allethrin 0.03231250200820369 14 +2,2',3,4,5,5',6-Heptachlorobiphenyl cis-Allethrin 0.010541933632292482 11 +2,4,6-Trichlorobiphenyl cis-Allethrin 0.014643944818285152 9 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl cis-Allethrin 0.005236492846702587 8 +Mirex cis-Allethrin 0.0014395548475809772 3 +beta-Hexachlorocyclohexane cis-Allethrin 0.0052216477204468145 3 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane cis-Allethrin 0.045236617303834 9 +Lindane cis-Allethrin 0.052464237580148294 8 +delta-Hexachlorocyclohexane cis-Allethrin 0.04583431932707315 10 +epsilon-Hexachlorocyclohexane cis-Allethrin 0.04933389088210487 10 +Pentachlorobenzene cis-Allethrin 0.00601974575241569 4 +Hexachlorobenzene cis-Allethrin 0.04072531757872615 10 +2,4'-Dichlorodiphenyldichloroethylene cis-Allethrin 0.014318785831794864 10 +2,4'-Dichlorodiphenyldichloroethane cis-Allethrin 0.004087926063099374 7 +2,4'-Dichlorodiphenyltrichloroethane cis-Allethrin 0.008566836909536572 8 +1,2,7,9-Tetrachlorodibenzo-p-dioxin cis-Allethrin 0.03309082812571389 9 +2,4,4'-Trichlorobiphenyl cis-Allethrin 0.01697642154404204 7 +2,2',4,5,5'-Pentachlorobiphenyl cis-Allethrin 0.021527612056832138 15 +2,3',4,4',5-Pentachlorobiphenyl cis-Allethrin 0.010094511258488016 10 +2,2',3,4,4',5'-Hexachlorobiphenyl cis-Allethrin 0.00675703669831969 7 +2,2',4,4',5,5'-Hexachlorobiphenyl cis-Allethrin 0.02254703150653595 17 +2,2',3,4,4',5,5'-Heptachlorobiphenyl cis-Allethrin 0.009336236988763902 11 +2,2',5,5'-Tetrachlorobiphenyl cis-Allethrin 0.04324432572790199 16 +2,3',4,6-Tetrachlorobiphenyl cis-Allethrin 0.050500587366503376 15 +2,3',5',6-Tetrachlorobiphenyl cis-Allethrin 0.045366902099611146 10 +2,2',3,4',5-Pentachlorobiphenyl cis-Allethrin 0.01771433872314348 18 +2,3,3',4,5-Pentachlorobiphenyl cis-Allethrin 0.012819459673217683 9 +3,3',4,5,5'-Pentachlorobiphenyl cis-Allethrin 0.010901621980501212 10 +2,3',4,4',5',6-Hexachlorobiphenyl cis-Allethrin 0.006661730223420549 9 +2,3,3',4,5,6-Hexachlorobiphenyl cis-Allethrin 0.007504811343178871 13 +2,3,3',4',5',6-Hexachlorobiphenyl cis-Allethrin 0.00792230481479735 11 +2,3,3',4',5,6-Hexachlorobiphenyl cis-Allethrin 0.0061949325248371965 6 +2,3,3',4',5,5',6-Heptachlorobiphenyl cis-Allethrin 0.010332904307179192 9 +cis-Prallethrin cis-Allethrin 0.12135892894859673 21 +trans-Prallethrin cis-Allethrin 0.2025012402937715 21 +trans-Resmethrin cis-Allethrin 0.24140260808906705 14 +cis-Tetramethrin cis-Allethrin 0.11909612478348428 9 +trans-Tetramethrin cis-Allethrin 0.2107016598057366 9 +Bifenthrin cis-Allethrin 0.10008276014671907 10 +Fenpropathrin cis-Allethrin 0.0001888183864046352 1 +cis-Phenothrin cis-Allethrin 0.4678555263034192 21 +trans-Phenothrin cis-Allethrin 0.4265180720131148 22 +cis-Fenvalerate cis-Allethrin 0.05770880467398058 1 +trans-Fenvalerate cis-Allethrin 0.03552079185797842 1 +Deltamethrin cis-Allethrin 0.0029783434185423284 2 +Chlorpyrifos oxon cis-Allethrin 0.012934593154034574 9 +lambda-Cyhalothrin cis-Allethrin 0.00021988895598564555 1 +Tefluthrin cis-Allethrin 0.0002731785038054466 1 +Transfluthrin cis-Allethrin 0.006053499979384882 5 +cis-Permethrin cis-Allethrin 0.16574396736189664 9 +trans-Permethrin cis-Allethrin 0.16753712637696985 8 +cis-Allethrin cis-Allethrin 1.0 47 +trans-Allethrin cis-Allethrin 0.14498028508724461 19 +cis-Cypermethrin_isomer1 cis-Allethrin 0.07661652234629969 10 +trans-Cypermethrin_isomer1 cis-Allethrin 0.010534435227141897 5 +cis-Cypermethrin_isomer2 cis-Allethrin 0.08256802458839416 9 +trans-Cypermethrin_isomer2 cis-Allethrin 0.12734906922107375 10 +cis-Cyfluthrin_isomer1 cis-Allethrin 0.034049130018089895 7 +trans-Cyfluthrin_isomer1 cis-Allethrin 0.027298101463198686 6 +cis-Cyfluthrin_isomer2 cis-Allethrin 0.01076493881509002 5 +trans-Cyfluthrin_Isomer2 cis-Allethrin 0.013066068596151758 2 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin cis-Allethrin 0.018561494202323243 10 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin cis-Allethrin 0.002752012711103064 7 +Estragole cis-Allethrin 0.0006807641208460909 1 +Benzyl benzoate cis-Allethrin 0.006297385548384457 2 +Benzyl cinnamate cis-Allethrin 0.00937626525776722 2 +Camphor cis-Allethrin 0.0006217448948139103 1 +Eucalyptol cis-Allethrin 0.0030967967172327625 1 +Isomethyl-alpha-ionone cis-Allethrin 0.00011059035300419629 1 +delta-Iraldeine cis-Allethrin 9.76740420999194e-05 1 +Safrole cis-Allethrin 8.554087546627002e-05 1 +Cashmeran cis-Allethrin 0.0009156798216768292 2 +Celestolide cis-Allethrin 0.0001539926643030452 1 +Phantolide cis-Allethrin 0.0001898849143950083 1 +Iprovalicarb isomer 2 cis-Allethrin 0.14281003679339788 11 +Thiobencarb cis-Allethrin 0.012744664974151634 3 +Linuron cis-Allethrin 0.05573590182859908 20 +Metobromuron cis-Allethrin 0.003919258939211482 8 +Monolinuron cis-Allethrin 0.0004953177734291933 1 +Benalaxyl cis-Allethrin 0.0009212666154839001 3 +Benzoximate cis-Allethrin 0.06522505921409599 13 +Boscalid cis-Allethrin 0.020707549264291976 8 +Oxadixyl cis-Allethrin 0.0003231473142421498 1 +Picoxystrobin cis-Allethrin 0.055113905687730745 9 +Terbumeton cis-Allethrin 9.959065528681057e-05 1 +Rotenone cis-Allethrin 0.0033361341861438375 4 +Enilconazole cis-Allethrin 0.008691571657334324 9 +Bupirimate cis-Allethrin 0.0008544447876733209 1 +Buprofezin cis-Allethrin 0.0006903539890942449 3 +Carboxin cis-Allethrin 0.010579586904047653 1 +Ethofumesate cis-Allethrin 0.015675867922882645 14 +Fenamidone cis-Allethrin 0.029034992247889045 6 +Phenanthrene trans-Allethrin 0.00022699883064574756 1 +Acenaphthene trans-Allethrin 9.864116951525121e-05 1 +2,4,6-Tribromophenol trans-Allethrin 0.0010749512368904385 2 +2,6-Dichloro-4-nitroaniline trans-Allethrin 0.0032895192632849475 4 +1-Methylphenanthrene trans-Allethrin 0.00047940964671800524 1 +Triclosan trans-Allethrin 0.012244440069829188 12 +Drometrizole trans-Allethrin 0.010598083206049025 4 +Enzacamene trans-Allethrin 0.000216313214990063 2 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol trans-Allethrin 0.007780749073308483 2 +Octrizole trans-Allethrin 0.00011999388891835105 1 +1,2,7,9-Tetrachlorodibenzofuran trans-Allethrin 0.019760976593406896 7 +2,2',3,4,5,5',6-Heptachlorobiphenyl trans-Allethrin 0.005792177591252715 7 +2,4,6-Trichlorobiphenyl trans-Allethrin 0.0022170475323126664 6 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl trans-Allethrin 0.000547962427270349 1 +Mirex trans-Allethrin 0.00151417606655783 1 +beta-Hexachlorocyclohexane trans-Allethrin 0.007672786445722313 9 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane trans-Allethrin 0.01989902467869259 9 +Lindane trans-Allethrin 0.022488695844132996 10 +delta-Hexachlorocyclohexane trans-Allethrin 0.021437034100228073 9 +epsilon-Hexachlorocyclohexane trans-Allethrin 0.02112440539362551 12 +Pentachlorobenzene trans-Allethrin 0.0011193064023982656 1 +Hexachlorobenzene trans-Allethrin 0.002135771711138655 3 +2,4'-Dichlorodiphenyldichloroethylene trans-Allethrin 0.011444069620016692 10 +2,4'-Dichlorodiphenyldichloroethane trans-Allethrin 0.005691901032074944 6 +2,4'-Dichlorodiphenyltrichloroethane trans-Allethrin 0.0011815293522303963 2 +1,2,7,9-Tetrachlorodibenzo-p-dioxin trans-Allethrin 0.030862513244955782 6 +2,4,4'-Trichlorobiphenyl trans-Allethrin 0.0022544170686873122 5 +2,2',4,5,5'-Pentachlorobiphenyl trans-Allethrin 0.028732790211173406 10 +2,3',4,4',5-Pentachlorobiphenyl trans-Allethrin 0.027395449925042427 7 +2,2',3,4,4',5'-Hexachlorobiphenyl trans-Allethrin 0.016901003779223354 5 +2,2',4,4',5,5'-Hexachlorobiphenyl trans-Allethrin 0.004544341027710966 7 +2,2',3,4,4',5,5'-Heptachlorobiphenyl trans-Allethrin 0.004758621353001777 6 +2,2',5,5'-Tetrachlorobiphenyl trans-Allethrin 0.014609797773140152 10 +2,3',4,6-Tetrachlorobiphenyl trans-Allethrin 0.010358161317682418 9 +2,3',5',6-Tetrachlorobiphenyl trans-Allethrin 0.0074035261027885265 7 +2,2',3,4',5-Pentachlorobiphenyl trans-Allethrin 0.030481054423627748 11 +2,3,3',4,5-Pentachlorobiphenyl trans-Allethrin 0.03419780669290696 8 +3,3',4,5,5'-Pentachlorobiphenyl trans-Allethrin 0.028728451681595036 7 +2,3',4,4',5',6-Hexachlorobiphenyl trans-Allethrin 0.012090261567195221 5 +2,3,3',4,5,6-Hexachlorobiphenyl trans-Allethrin 0.012564189843715143 8 +2,3,3',4',5',6-Hexachlorobiphenyl trans-Allethrin 0.02038886059018932 7 +2,3,3',4',5,6-Hexachlorobiphenyl trans-Allethrin 0.01664706213943831 4 +2,3,3',4',5,5',6-Heptachlorobiphenyl trans-Allethrin 0.005134382802425483 6 +cis-Prallethrin trans-Allethrin 0.05327675473759327 19 +trans-Prallethrin trans-Allethrin 0.3591598407089733 24 +cis-Resmethrin trans-Allethrin 5.7118696459397096e-05 1 +trans-Resmethrin trans-Allethrin 0.006606834139780123 4 +cis-Tetramethrin trans-Allethrin 0.06277490612259704 8 +trans-Tetramethrin trans-Allethrin 0.11060694114170153 7 +Bifenthrin trans-Allethrin 0.00852424272812267 4 +Fenpropathrin trans-Allethrin 0.016252782284300833 3 +cis-Phenothrin trans-Allethrin 0.03564076896650735 14 +trans-Phenothrin trans-Allethrin 0.03485760556106404 15 +cis-Cyphenothrin trans-Allethrin 0.005593487016106271 2 +cis-Fenvalerate trans-Allethrin 0.06803415359156818 7 +trans-Fenvalerate trans-Allethrin 0.039276629248889375 7 +Deltamethrin trans-Allethrin 0.019362675459160216 8 +Chlorpyrifos oxon trans-Allethrin 0.03225938899987587 8 +lambda-Cyhalothrin trans-Allethrin 0.0026324888562874165 1 +Tefluthrin trans-Allethrin 0.18198836481137698 8 +Transfluthrin trans-Allethrin 0.019982618404632533 8 +cis-Permethrin trans-Allethrin 0.19594824592037824 14 +trans-Permethrin trans-Allethrin 0.20428936032192316 15 +cis-Allethrin trans-Allethrin 0.14498028508724461 19 +trans-Allethrin trans-Allethrin 1.0 45 +cis-Cypermethrin_isomer1 trans-Allethrin 0.04425819055197043 12 +trans-Cypermethrin_isomer1 trans-Allethrin 0.12437859786457499 14 +cis-Cypermethrin_isomer2 trans-Allethrin 0.06060840130268189 15 +trans-Cypermethrin_isomer2 trans-Allethrin 0.04570719594017328 17 +cis-Cyfluthrin_isomer1 trans-Allethrin 0.050451824821608426 10 +trans-Cyfluthrin_isomer1 trans-Allethrin 0.0410698099052894 12 +cis-Cyfluthrin_isomer2 trans-Allethrin 0.04731224442380367 9 +trans-Cyfluthrin_Isomer2 trans-Allethrin 0.11355789834276933 9 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin trans-Allethrin 0.011788374129214742 8 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin trans-Allethrin 0.0029979805754820573 4 +Estragole trans-Allethrin 0.0005174405249266227 2 +Benzyl benzoate trans-Allethrin 0.0012340671392359337 2 +Benzyl cinnamate trans-Allethrin 0.005738654656113874 4 +Benzyl salicylate trans-Allethrin 0.0005813905513334882 1 +Camphor trans-Allethrin 9.378579172497095e-05 1 +Eucalyptol trans-Allethrin 0.00025064060278982587 1 +delta-Iraldeine trans-Allethrin 0.00016800259069440351 1 +Cashmeran trans-Allethrin 7.127462711615528e-05 1 +Celestolide trans-Allethrin 0.00021624363647179383 1 +Phantolide trans-Allethrin 0.00041341509712202606 2 +Iprovalicarb isomer 2 trans-Allethrin 0.04030579619937723 10 +Thiobencarb trans-Allethrin 0.002714555459674388 4 +Linuron trans-Allethrin 0.07990049449695555 12 +Metobromuron trans-Allethrin 0.004772695470138595 7 +Monolinuron trans-Allethrin 0.00011236985236929313 1 +Benalaxyl trans-Allethrin 0.007669392914252736 5 +Benzoximate trans-Allethrin 0.003911574680003258 9 +Boscalid trans-Allethrin 0.009001792969589981 5 +Myclobutanil trans-Allethrin 0.005368216565917811 8 +Oxadixyl trans-Allethrin 0.004325461853145841 5 +Picoxystrobin trans-Allethrin 0.3673662688752796 15 +Piperonyl butoxide trans-Allethrin 0.000659750488995098 1 +Rotenone trans-Allethrin 0.003922965704748034 4 +Enilconazole trans-Allethrin 0.005523121471858215 12 +Acibenzolar-S-methyl trans-Allethrin 7.283420804948281e-05 1 +Bupirimate trans-Allethrin 0.013129974118259877 13 +Buprofezin trans-Allethrin 0.12126135725540077 12 +Carboxin trans-Allethrin 0.008474075327663514 3 +Ethofumesate trans-Allethrin 0.01652021189677433 17 +Fenamidone trans-Allethrin 0.08565057856307288 16 +Fluoranthene cis-Cypermethrin_isomer1 0.001545091582173716 1 +Pyrene cis-Cypermethrin_isomer1 0.001229024364338331 1 +Benzo[b]naphtho[2,1-d]thiophene cis-Cypermethrin_isomer1 0.009737470266352887 1 +Triclosan cis-Cypermethrin_isomer1 0.014286808937016341 9 +Drometrizole cis-Cypermethrin_isomer1 0.006031783016351417 3 +Enzacamene cis-Cypermethrin_isomer1 0.0017738125471512358 3 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol cis-Cypermethrin_isomer1 0.00879351166374882 4 +1,2,7,9-Tetrachlorodibenzofuran cis-Cypermethrin_isomer1 0.009550979742081526 6 +2,2',3,4,5,5',6-Heptachlorobiphenyl cis-Cypermethrin_isomer1 0.001253892200817907 3 +2,4,6-Trichlorobiphenyl cis-Cypermethrin_isomer1 0.00043305974995434647 1 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl cis-Cypermethrin_isomer1 0.0020072613930341857 2 +beta-Hexachlorocyclohexane cis-Cypermethrin_isomer1 0.0019774018577870876 5 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane cis-Cypermethrin_isomer1 0.010077443949034003 7 +Lindane cis-Cypermethrin_isomer1 0.011936480472299999 6 +delta-Hexachlorocyclohexane cis-Cypermethrin_isomer1 0.010511332503620676 8 +epsilon-Hexachlorocyclohexane cis-Cypermethrin_isomer1 0.011028402632533218 8 +2,4'-Dichlorodiphenyldichloroethylene cis-Cypermethrin_isomer1 0.003653886279145451 5 +2,4'-Dichlorodiphenyldichloroethane cis-Cypermethrin_isomer1 0.0005304221597924453 3 +2,4'-Dichlorodiphenyltrichloroethane cis-Cypermethrin_isomer1 0.028788029315723614 4 +1,2,7,9-Tetrachlorodibenzo-p-dioxin cis-Cypermethrin_isomer1 0.009651797369672532 4 +2,4,4'-Trichlorobiphenyl cis-Cypermethrin_isomer1 0.00036212157793424286 1 +2,2',4,5,5'-Pentachlorobiphenyl cis-Cypermethrin_isomer1 0.0005261790197372163 2 +2,3',4,4',5-Pentachlorobiphenyl cis-Cypermethrin_isomer1 0.0005148460156805492 1 +2,2',3,4,4',5'-Hexachlorobiphenyl cis-Cypermethrin_isomer1 0.0013011547432173216 2 +2,2',4,4',5,5'-Hexachlorobiphenyl cis-Cypermethrin_isomer1 0.003083710444638721 6 +2,2',3,4,4',5,5'-Heptachlorobiphenyl cis-Cypermethrin_isomer1 0.0008847822750449954 3 +2,2',5,5'-Tetrachlorobiphenyl cis-Cypermethrin_isomer1 0.0009772844983703516 2 +2,3',4,6-Tetrachlorobiphenyl cis-Cypermethrin_isomer1 0.0011733633862205809 2 +2,3',5',6-Tetrachlorobiphenyl cis-Cypermethrin_isomer1 0.0011338683524547252 2 +2,2',3,4',5-Pentachlorobiphenyl cis-Cypermethrin_isomer1 0.0005581699209454029 3 +2,3,3',4,5-Pentachlorobiphenyl cis-Cypermethrin_isomer1 0.0006290372377731798 2 +3,3',4,5,5'-Pentachlorobiphenyl cis-Cypermethrin_isomer1 0.0005206458457239488 1 +2,3',4,4',5',6-Hexachlorobiphenyl cis-Cypermethrin_isomer1 0.0015756174177670623 2 +2,3,3',4,5,6-Hexachlorobiphenyl cis-Cypermethrin_isomer1 0.0021117536277365 4 +2,3,3',4',5',6-Hexachlorobiphenyl cis-Cypermethrin_isomer1 0.001813452720119308 3 +2,3,3',4',5,6-Hexachlorobiphenyl cis-Cypermethrin_isomer1 0.001288259196733961 2 +2,3,3',4',5,5',6-Heptachlorobiphenyl cis-Cypermethrin_isomer1 0.0002780669575866748 1 +cis-Prallethrin cis-Cypermethrin_isomer1 0.04698032223396041 8 +trans-Prallethrin cis-Cypermethrin_isomer1 0.041834751404026344 12 +cis-Resmethrin cis-Cypermethrin_isomer1 0.0023211547471781277 5 +trans-Resmethrin cis-Cypermethrin_isomer1 0.0536177315679022 10 +cis-Tetramethrin cis-Cypermethrin_isomer1 0.053484261802202004 11 +trans-Tetramethrin cis-Cypermethrin_isomer1 0.08051482572339703 12 +Bifenthrin cis-Cypermethrin_isomer1 0.011827853349302808 5 +Fenpropathrin cis-Cypermethrin_isomer1 0.03855576119681106 6 +cis-Phenothrin cis-Cypermethrin_isomer1 0.012943493049442287 9 +trans-Phenothrin cis-Cypermethrin_isomer1 0.010476920753788097 6 +cis-Cyphenothrin cis-Cypermethrin_isomer1 0.072431325067126 7 +Flucythrinate_isomer1 cis-Cypermethrin_isomer1 0.042597643409970916 6 +Flucythrinate_isomer2 cis-Cypermethrin_isomer1 0.043625960559729594 7 +cis-Fenvalerate cis-Cypermethrin_isomer1 0.030707128086817848 17 +trans-Fenvalerate cis-Cypermethrin_isomer1 0.0352671077034366 21 +Deltamethrin cis-Cypermethrin_isomer1 0.012856939798412358 19 +Chlorpyrifos oxon cis-Cypermethrin_isomer1 0.011496384697037084 5 +lambda-Cyhalothrin cis-Cypermethrin_isomer1 0.10321880963883408 17 +Tefluthrin cis-Cypermethrin_isomer1 0.053123767330243564 9 +Transfluthrin cis-Cypermethrin_isomer1 0.013185905439126686 10 +cis-Permethrin cis-Cypermethrin_isomer1 0.0494045259636102 17 +trans-Permethrin cis-Cypermethrin_isomer1 0.06849281451868047 18 +cis-Allethrin cis-Cypermethrin_isomer1 0.07661652234629969 10 +trans-Allethrin cis-Cypermethrin_isomer1 0.04425819055197043 12 +cis-Cypermethrin_isomer1 cis-Cypermethrin_isomer1 1.0 80 +trans-Cypermethrin_isomer1 cis-Cypermethrin_isomer1 0.08155175095616216 28 +cis-Cypermethrin_isomer2 cis-Cypermethrin_isomer1 0.842751104445194 47 +trans-Cypermethrin_isomer2 cis-Cypermethrin_isomer1 0.7027534026537225 57 +cis-Cyfluthrin_isomer1 cis-Cypermethrin_isomer1 0.057643008900523804 19 +trans-Cyfluthrin_isomer1 cis-Cypermethrin_isomer1 0.09656857621866136 32 +cis-Cyfluthrin_isomer2 cis-Cypermethrin_isomer1 0.028151185399461254 23 +trans-Cyfluthrin_Isomer2 cis-Cypermethrin_isomer1 0.04038332281460292 29 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin cis-Cypermethrin_isomer1 0.005227607498634747 9 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin cis-Cypermethrin_isomer1 0.00045891853050100646 4 +Benzyl benzoate cis-Cypermethrin_isomer1 0.000518143342820456 2 +Benzyl cinnamate cis-Cypermethrin_isomer1 0.002745608247623484 3 +Benzyl salicylate cis-Cypermethrin_isomer1 0.00011205350157213489 1 +Camphor cis-Cypermethrin_isomer1 7.002069019157023e-05 1 +Eucalyptol cis-Cypermethrin_isomer1 0.0006633666405394738 1 +Coumarin cis-Cypermethrin_isomer1 0.00011270297032798115 1 +delta-Iraldeine cis-Cypermethrin_isomer1 0.00010376951205395805 1 +Safrole cis-Cypermethrin_isomer1 0.0005671621783351787 1 +Cashmeran cis-Cypermethrin_isomer1 7.212906128136444e-05 1 +Iprovalicarb isomer 2 cis-Cypermethrin_isomer1 0.025449611860813792 3 +Propham cis-Cypermethrin_isomer1 0.0002594891510932822 1 +Thiobencarb cis-Cypermethrin_isomer1 0.009413177483846964 1 +Linuron cis-Cypermethrin_isomer1 0.0014547898623853096 4 +Metobromuron cis-Cypermethrin_isomer1 0.0007363948094985867 3 +Monolinuron cis-Cypermethrin_isomer1 0.0025399081072247794 3 +Pirimicarb cis-Cypermethrin_isomer1 0.00011326367457524984 1 +Benalaxyl cis-Cypermethrin_isomer1 0.0028418607496978753 4 +Benzoximate cis-Cypermethrin_isomer1 0.0016673811545776832 6 +Boscalid cis-Cypermethrin_isomer1 0.0034198429411842557 4 +Myclobutanil cis-Cypermethrin_isomer1 0.004208390810725811 5 +Oxadixyl cis-Cypermethrin_isomer1 0.003459820053095627 7 +Picoxystrobin cis-Cypermethrin_isomer1 0.06898198581034906 20 +Piperonyl butoxide cis-Cypermethrin_isomer1 0.0008172579088781533 1 +Rotenone cis-Cypermethrin_isomer1 0.020117244233448423 11 +Enilconazole cis-Cypermethrin_isomer1 0.0019194206611253598 5 +Acibenzolar-S-methyl cis-Cypermethrin_isomer1 0.0001365234518928281 1 +Bupirimate cis-Cypermethrin_isomer1 0.005075903567438036 5 +Buprofezin cis-Cypermethrin_isomer1 0.056859377896756935 9 +Carboxin cis-Cypermethrin_isomer1 8.987329544749785e-05 1 +Ethofumesate cis-Cypermethrin_isomer1 0.013583544672975737 9 +Fenamidone cis-Cypermethrin_isomer1 0.10145493598365102 13 +Phenanthrene trans-Cypermethrin_isomer1 0.0008681319473641794 1 +Anthracene trans-Cypermethrin_isomer1 0.0010549407307567284 1 +Fluoranthene trans-Cypermethrin_isomer1 0.0007607692378087123 1 +Pyrene trans-Cypermethrin_isomer1 0.0007991661404638861 1 +Benzo[b]naphtho[2,1-d]thiophene trans-Cypermethrin_isomer1 0.001931072187736854 1 +2,4,6-Tribromophenol trans-Cypermethrin_isomer1 0.0016225950688379372 1 +Triclosan trans-Cypermethrin_isomer1 0.00204537562868541 3 +Enzacamene trans-Cypermethrin_isomer1 0.004840257320542227 5 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol trans-Cypermethrin_isomer1 0.0002016845639238798 1 +1,2,7,9-Tetrachlorodibenzofuran trans-Cypermethrin_isomer1 0.004512313760857548 4 +2,2',3,4,5,5',6-Heptachlorobiphenyl trans-Cypermethrin_isomer1 0.003985196754837752 5 +2,4,6-Trichlorobiphenyl trans-Cypermethrin_isomer1 0.0001399749221443205 1 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl trans-Cypermethrin_isomer1 0.00014487849280589676 1 +beta-Hexachlorocyclohexane trans-Cypermethrin_isomer1 0.005678987902740648 6 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane trans-Cypermethrin_isomer1 0.005002349269585771 4 +Lindane trans-Cypermethrin_isomer1 0.005369414668354978 4 +delta-Hexachlorocyclohexane trans-Cypermethrin_isomer1 0.005674932928447298 4 +epsilon-Hexachlorocyclohexane trans-Cypermethrin_isomer1 0.00505926389224862 4 +Pentachlorobenzene trans-Cypermethrin_isomer1 0.002527554069235028 1 +Hexachlorobenzene trans-Cypermethrin_isomer1 0.002549745378345973 1 +2,4'-Dichlorodiphenyldichloroethylene trans-Cypermethrin_isomer1 0.0056932471577688035 7 +2,4'-Dichlorodiphenyldichloroethane trans-Cypermethrin_isomer1 0.004618193485620381 3 +2,4'-Dichlorodiphenyltrichloroethane trans-Cypermethrin_isomer1 0.002472623549685157 6 +1,2,7,9-Tetrachlorodibenzo-p-dioxin trans-Cypermethrin_isomer1 0.010734308539917258 4 +2,2',4,5,5'-Pentachlorobiphenyl trans-Cypermethrin_isomer1 0.005593518278442396 5 +2,3',4,4',5-Pentachlorobiphenyl trans-Cypermethrin_isomer1 0.0057903259093600055 4 +2,2',3,4,4',5'-Hexachlorobiphenyl trans-Cypermethrin_isomer1 0.001747965204443268 3 +2,2',4,4',5,5'-Hexachlorobiphenyl trans-Cypermethrin_isomer1 0.0070783174622781895 2 +2,2',3,4,4',5,5'-Heptachlorobiphenyl trans-Cypermethrin_isomer1 0.0034514891132074476 5 +2,2',5,5'-Tetrachlorobiphenyl trans-Cypermethrin_isomer1 0.002601887146768074 5 +2,3',4,6-Tetrachlorobiphenyl trans-Cypermethrin_isomer1 0.0031834682531052694 5 +2,3',5',6-Tetrachlorobiphenyl trans-Cypermethrin_isomer1 0.0014012176095961725 3 +2,2',3,4',5-Pentachlorobiphenyl trans-Cypermethrin_isomer1 0.0051295530498793734 5 +2,3,3',4,5-Pentachlorobiphenyl trans-Cypermethrin_isomer1 0.0057557300459130985 4 +3,3',4,5,5'-Pentachlorobiphenyl trans-Cypermethrin_isomer1 0.00646003444698469 4 +2,3',4,4',5',6-Hexachlorobiphenyl trans-Cypermethrin_isomer1 0.0023634449675131795 4 +2,3,3',4,5,6-Hexachlorobiphenyl trans-Cypermethrin_isomer1 0.0029957631222392637 5 +2,3,3',4',5',6-Hexachlorobiphenyl trans-Cypermethrin_isomer1 0.002639526001029236 4 +2,3,3',4',5,6-Hexachlorobiphenyl trans-Cypermethrin_isomer1 0.00253807053502134 3 +2,3,3',4',5,5',6-Heptachlorobiphenyl trans-Cypermethrin_isomer1 0.003814338413078803 5 +cis-Prallethrin trans-Cypermethrin_isomer1 0.023193120799134045 7 +trans-Prallethrin trans-Cypermethrin_isomer1 0.09492850973517843 10 +cis-Resmethrin trans-Cypermethrin_isomer1 0.0125184598981917 8 +trans-Resmethrin trans-Cypermethrin_isomer1 0.009833349142422258 13 +cis-Tetramethrin trans-Cypermethrin_isomer1 0.028236162408538004 11 +trans-Tetramethrin trans-Cypermethrin_isomer1 0.03247480402860132 9 +Bifenthrin trans-Cypermethrin_isomer1 0.003945373214593278 1 +Fenpropathrin trans-Cypermethrin_isomer1 0.005371261172099089 7 +cis-Phenothrin trans-Cypermethrin_isomer1 0.010813350900451674 7 +trans-Phenothrin trans-Cypermethrin_isomer1 0.009694167941719919 7 +cis-Cyphenothrin trans-Cypermethrin_isomer1 0.014090406120065952 8 +Flucythrinate_isomer1 trans-Cypermethrin_isomer1 0.008220027088598324 12 +Flucythrinate_isomer2 trans-Cypermethrin_isomer1 0.00601565159617741 7 +cis-Fenvalerate trans-Cypermethrin_isomer1 0.07003616609269755 19 +trans-Fenvalerate trans-Cypermethrin_isomer1 0.057771694899970465 22 +Deltamethrin trans-Cypermethrin_isomer1 0.0171900866221837 16 +Chlorpyrifos oxon trans-Cypermethrin_isomer1 0.004557880718896174 5 +lambda-Cyhalothrin trans-Cypermethrin_isomer1 0.0224430172940762 8 +Tefluthrin trans-Cypermethrin_isomer1 0.012251604851816655 6 +Transfluthrin trans-Cypermethrin_isomer1 0.07985961728851523 13 +cis-Permethrin trans-Cypermethrin_isomer1 0.08264101793738429 15 +trans-Permethrin trans-Cypermethrin_isomer1 0.0888701074549413 15 +cis-Allethrin trans-Cypermethrin_isomer1 0.010534435227141897 5 +trans-Allethrin trans-Cypermethrin_isomer1 0.12437859786457499 14 +cis-Cypermethrin_isomer1 trans-Cypermethrin_isomer1 0.08155175095616216 28 +trans-Cypermethrin_isomer1 trans-Cypermethrin_isomer1 1.0 72 +cis-Cypermethrin_isomer2 trans-Cypermethrin_isomer1 0.09283885915613452 29 +trans-Cypermethrin_isomer2 trans-Cypermethrin_isomer1 0.1058593102375058 36 +cis-Cyfluthrin_isomer1 trans-Cypermethrin_isomer1 0.07173890112586317 24 +trans-Cyfluthrin_isomer1 trans-Cypermethrin_isomer1 0.09174146313633634 24 +cis-Cyfluthrin_isomer2 trans-Cypermethrin_isomer1 0.013573335489337424 17 +trans-Cyfluthrin_Isomer2 trans-Cypermethrin_isomer1 0.052177680214801424 26 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin trans-Cypermethrin_isomer1 0.007639917052666798 7 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin trans-Cypermethrin_isomer1 0.0002767954146543584 3 +Benzyl benzoate trans-Cypermethrin_isomer1 0.00035152835469237425 1 +Benzyl cinnamate trans-Cypermethrin_isomer1 0.0024796719894555745 3 +Benzyl salicylate trans-Cypermethrin_isomer1 0.017395896556888474 2 +Camphor trans-Cypermethrin_isomer1 6.608724313260092e-05 1 +Eucalyptol trans-Cypermethrin_isomer1 0.0005210741560658802 1 +Safrole trans-Cypermethrin_isomer1 0.0003338761202953414 1 +Cashmeran trans-Cypermethrin_isomer1 0.00020656946113125472 2 +Iprovalicarb isomer 2 trans-Cypermethrin_isomer1 0.025773009657148845 7 +Thiobencarb trans-Cypermethrin_isomer1 0.00016324533040841012 1 +Isoprocarb trans-Cypermethrin_isomer1 0.00013636353499094247 1 +Linuron trans-Cypermethrin_isomer1 0.0045166283890998825 5 +Metobromuron trans-Cypermethrin_isomer1 0.0006999253634592499 3 +Monolinuron trans-Cypermethrin_isomer1 0.001042900087916203 3 +Benalaxyl trans-Cypermethrin_isomer1 0.0014806017389449194 3 +Benzoximate trans-Cypermethrin_isomer1 0.006386466914743852 5 +Boscalid trans-Cypermethrin_isomer1 0.011055915386458587 7 +Butafenacil trans-Cypermethrin_isomer1 0.0009799196545176617 3 +Myclobutanil trans-Cypermethrin_isomer1 0.01082516786502185 6 +Oxadixyl trans-Cypermethrin_isomer1 0.008368726372394034 2 +Picoxystrobin trans-Cypermethrin_isomer1 0.23341587780056738 22 +Piperonyl butoxide trans-Cypermethrin_isomer1 0.0002403410799239503 1 +Terbumeton trans-Cypermethrin_isomer1 5.6237879090197315e-05 1 +Rotenone trans-Cypermethrin_isomer1 0.021789713278899888 17 +Enilconazole trans-Cypermethrin_isomer1 0.015503606843063206 9 +Bupirimate trans-Cypermethrin_isomer1 0.006344892204618639 8 +Buprofezin trans-Cypermethrin_isomer1 0.002112479499827068 5 +Carboxin trans-Cypermethrin_isomer1 0.0006358427533817798 1 +Ethofumesate trans-Cypermethrin_isomer1 0.003910802994271649 7 +Fenamidone trans-Cypermethrin_isomer1 0.018538092241168595 9 +Fluoranthene cis-Cypermethrin_isomer2 0.0010905448159261714 1 +Pyrene cis-Cypermethrin_isomer2 0.0008674606506434471 1 +para-Terphenyl cis-Cypermethrin_isomer2 0.00040428373357894766 1 +Dibenzanthracene cis-Cypermethrin_isomer2 0.0006938344711849388 1 +2,4,6-Tribromophenol cis-Cypermethrin_isomer2 0.0004525991234747953 1 +2,6-Dichloro-4-nitroaniline cis-Cypermethrin_isomer2 0.002355761599899925 3 +Triclosan cis-Cypermethrin_isomer2 0.008882494285785667 6 +Drometrizole cis-Cypermethrin_isomer2 0.016220152031864242 5 +Enzacamene cis-Cypermethrin_isomer2 0.0033371439937317604 7 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol cis-Cypermethrin_isomer2 0.014285864291250833 2 +Octrizole cis-Cypermethrin_isomer2 0.0005806372852553512 1 +1,2,7,9-Tetrachlorodibenzofuran cis-Cypermethrin_isomer2 0.021121965155778553 8 +2,2',3,4,5,5',6-Heptachlorobiphenyl cis-Cypermethrin_isomer2 0.00017216859370685237 1 +2,4,6-Trichlorobiphenyl cis-Cypermethrin_isomer2 0.002189214850195541 2 +Mirex cis-Cypermethrin_isomer2 0.00013649268853311198 1 +beta-Hexachlorocyclohexane cis-Cypermethrin_isomer2 0.0012510541620767196 5 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane cis-Cypermethrin_isomer2 0.014270288062765049 7 +Lindane cis-Cypermethrin_isomer2 0.01673192668016519 7 +delta-Hexachlorocyclohexane cis-Cypermethrin_isomer2 0.01504241468703219 9 +epsilon-Hexachlorocyclohexane cis-Cypermethrin_isomer2 0.015344902276630037 7 +2,4'-Dichlorodiphenyldichloroethylene cis-Cypermethrin_isomer2 0.0037187709336517698 6 +2,4'-Dichlorodiphenyldichloroethane cis-Cypermethrin_isomer2 0.0007250881128479458 5 +2,4'-Dichlorodiphenyltrichloroethane cis-Cypermethrin_isomer2 0.02771697893134385 8 +1,2,7,9-Tetrachlorodibenzo-p-dioxin cis-Cypermethrin_isomer2 0.015017810699389691 6 +2,4,4'-Trichlorobiphenyl cis-Cypermethrin_isomer2 0.00199435654908225 2 +2,2',4,5,5'-Pentachlorobiphenyl cis-Cypermethrin_isomer2 0.0003835203861597084 2 +2,3',4,4',5-Pentachlorobiphenyl cis-Cypermethrin_isomer2 0.00022056825563079724 1 +2,2',3,4,4',5'-Hexachlorobiphenyl cis-Cypermethrin_isomer2 8.035164101568952e-05 1 +2,2',4,4',5,5'-Hexachlorobiphenyl cis-Cypermethrin_isomer2 0.0037440745208052895 7 +2,2',3,4,4',5,5'-Heptachlorobiphenyl cis-Cypermethrin_isomer2 0.0001303172735779344 1 +2,2',5,5'-Tetrachlorobiphenyl cis-Cypermethrin_isomer2 0.001601039807308576 6 +2,3',4,6-Tetrachlorobiphenyl cis-Cypermethrin_isomer2 0.0015872429619821517 4 +2,3',5',6-Tetrachlorobiphenyl cis-Cypermethrin_isomer2 0.0015051019236199217 4 +2,2',3,4',5-Pentachlorobiphenyl cis-Cypermethrin_isomer2 0.0003773019311374033 2 +2,3,3',4,5-Pentachlorobiphenyl cis-Cypermethrin_isomer2 0.0003165479528871584 1 +2,3,3',4,5,6-Hexachlorobiphenyl cis-Cypermethrin_isomer2 0.00029646607267017815 2 +2,3,3',4',5,5',6-Heptachlorobiphenyl cis-Cypermethrin_isomer2 0.00013924089428747123 1 +cis-Prallethrin cis-Cypermethrin_isomer2 0.03290479436964032 9 +trans-Prallethrin cis-Cypermethrin_isomer2 0.07562530534171241 14 +cis-Resmethrin cis-Cypermethrin_isomer2 0.007861544301904418 9 +trans-Resmethrin cis-Cypermethrin_isomer2 0.027431358286799296 10 +cis-Tetramethrin cis-Cypermethrin_isomer2 0.056662959694419944 12 +trans-Tetramethrin cis-Cypermethrin_isomer2 0.07506513125966004 12 +Bifenthrin cis-Cypermethrin_isomer2 0.00010504154640612201 1 +Fenpropathrin cis-Cypermethrin_isomer2 0.0986964933649479 10 +cis-Phenothrin cis-Cypermethrin_isomer2 0.012906312538415654 10 +trans-Phenothrin cis-Cypermethrin_isomer2 0.010960468846104573 8 +cis-Cyphenothrin cis-Cypermethrin_isomer2 0.1926642936580599 16 +Flucythrinate_isomer1 cis-Cypermethrin_isomer2 0.10781064334222915 13 +Flucythrinate_isomer2 cis-Cypermethrin_isomer2 0.11472571248847398 11 +cis-Fenvalerate cis-Cypermethrin_isomer2 0.0794519542755476 16 +trans-Fenvalerate cis-Cypermethrin_isomer2 0.08880045461147458 20 +Deltamethrin cis-Cypermethrin_isomer2 0.015371353151694099 29 +Chlorpyrifos oxon cis-Cypermethrin_isomer2 0.004089053689267867 4 +lambda-Cyhalothrin cis-Cypermethrin_isomer2 0.14774220773952265 17 +Tefluthrin cis-Cypermethrin_isomer2 0.042331494777083374 10 +Transfluthrin cis-Cypermethrin_isomer2 0.01943503339546452 10 +cis-Permethrin cis-Cypermethrin_isomer2 0.06058070724621903 19 +trans-Permethrin cis-Cypermethrin_isomer2 0.07873077102314723 22 +cis-Allethrin cis-Cypermethrin_isomer2 0.08256802458839416 9 +trans-Allethrin cis-Cypermethrin_isomer2 0.06060840130268189 15 +cis-Cypermethrin_isomer1 cis-Cypermethrin_isomer2 0.842751104445194 47 +trans-Cypermethrin_isomer1 cis-Cypermethrin_isomer2 0.09283885915613452 29 +cis-Cypermethrin_isomer2 cis-Cypermethrin_isomer2 1.0 89 +trans-Cypermethrin_isomer2 cis-Cypermethrin_isomer2 0.8125582160899207 55 +cis-Cyfluthrin_isomer1 cis-Cypermethrin_isomer2 0.028892512778765405 21 +trans-Cyfluthrin_isomer1 cis-Cypermethrin_isomer2 0.05410890138533013 30 +cis-Cyfluthrin_isomer2 cis-Cypermethrin_isomer2 0.03640781513376886 31 +trans-Cyfluthrin_Isomer2 cis-Cypermethrin_isomer2 0.053864187552201966 34 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin cis-Cypermethrin_isomer2 0.00457778529861721 9 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin cis-Cypermethrin_isomer2 0.0019970249719945977 8 +Estragole cis-Cypermethrin_isomer2 0.0006960669997992593 2 +Benzyl benzoate cis-Cypermethrin_isomer2 0.0029176544426268184 4 +Benzyl cinnamate cis-Cypermethrin_isomer2 0.007156939240799246 6 +Benzyl salicylate cis-Cypermethrin_isomer2 0.00011459196236067942 1 +Camphor cis-Cypermethrin_isomer2 0.0028116205436854104 3 +Eucalyptol cis-Cypermethrin_isomer2 0.0027515266467970263 3 +Coumarin cis-Cypermethrin_isomer2 0.00025232941806486753 2 +delta-Iraldeine cis-Cypermethrin_isomer2 0.0005626605043325035 2 +Safrole cis-Cypermethrin_isomer2 0.0050765399563874975 2 +Cashmeran cis-Cypermethrin_isomer2 0.0009566762480662227 3 +Phantolide cis-Cypermethrin_isomer2 0.0012101008089623738 2 +Iprovalicarb isomer 2 cis-Cypermethrin_isomer2 0.016390255554880984 6 +Propham cis-Cypermethrin_isomer2 0.0029180436888432606 2 +Isoprocarb cis-Cypermethrin_isomer2 0.0005944756553822271 1 +Linuron cis-Cypermethrin_isomer2 0.005942095064500172 9 +Metobromuron cis-Cypermethrin_isomer2 0.005155640255449663 5 +Monolinuron cis-Cypermethrin_isomer2 0.003712200887405521 4 +Pirimicarb cis-Cypermethrin_isomer2 0.00153031854275846 3 +Benalaxyl cis-Cypermethrin_isomer2 0.008866247902750823 7 +Benzoximate cis-Cypermethrin_isomer2 0.00423412684946186 5 +Boscalid cis-Cypermethrin_isomer2 0.0039322936139267175 5 +Butafenacil cis-Cypermethrin_isomer2 0.006698464113495687 1 +Myclobutanil cis-Cypermethrin_isomer2 0.008675212676395096 6 +Oxadixyl cis-Cypermethrin_isomer2 0.0064120914778903965 6 +Picoxystrobin cis-Cypermethrin_isomer2 0.11236045135728488 18 +Piperonyl butoxide cis-Cypermethrin_isomer2 0.0015693129777376517 2 +Rotenone cis-Cypermethrin_isomer2 0.02404751504363078 18 +Enilconazole cis-Cypermethrin_isomer2 0.0027017562427526873 8 +Acibenzolar-S-methyl cis-Cypermethrin_isomer2 0.0022996035046355186 2 +Bupirimate cis-Cypermethrin_isomer2 0.013222926626138847 12 +Buprofezin cis-Cypermethrin_isomer2 0.023290505865315968 11 +Carboxin cis-Cypermethrin_isomer2 0.0002719399874185579 2 +Ethofumesate cis-Cypermethrin_isomer2 0.011514274385631943 9 +Fenamidone cis-Cypermethrin_isomer2 0.09931273097453466 12 +Phenanthrene trans-Cypermethrin_isomer2 0.0026133208327934793 1 +Anthracene trans-Cypermethrin_isomer2 0.002524973892800016 1 +Acenaphthene trans-Cypermethrin_isomer2 0.0004933384100329666 1 +para-Terphenyl trans-Cypermethrin_isomer2 0.002010021145427756 3 +Benzo[b]naphtho[2,1-d]thiophene trans-Cypermethrin_isomer2 0.0020291387988972723 2 +Dibenzanthracene trans-Cypermethrin_isomer2 0.0019809102702171687 1 +Dicofol trans-Cypermethrin_isomer2 7.205934412291985e-05 1 +Benzophenone trans-Cypermethrin_isomer2 0.0008617151112408824 2 +4-Methylbenzophenone trans-Cypermethrin_isomer2 0.0016159930336601647 3 +2,4,6-Tribromophenol trans-Cypermethrin_isomer2 0.0019356714827925801 3 +2,6-Dichloro-4-nitroaniline trans-Cypermethrin_isomer2 0.01115655896991165 6 +Triclosan trans-Cypermethrin_isomer2 0.02561992485324013 11 +Drometrizole trans-Cypermethrin_isomer2 0.03348039826387395 10 +Enzacamene trans-Cypermethrin_isomer2 0.011208738523363255 12 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol trans-Cypermethrin_isomer2 0.015359771193126448 4 +Octrizole trans-Cypermethrin_isomer2 0.002828405081132914 2 +1,2,7,9-Tetrachlorodibenzofuran trans-Cypermethrin_isomer2 0.013612202131722371 4 +2,2',3,4,5,5',6-Heptachlorobiphenyl trans-Cypermethrin_isomer2 0.006870995018416467 8 +2,4,6-Trichlorobiphenyl trans-Cypermethrin_isomer2 0.004339172008657223 6 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl trans-Cypermethrin_isomer2 0.0033121499745499693 5 +Mirex trans-Cypermethrin_isomer2 0.0005190933487369059 4 +beta-Hexachlorocyclohexane trans-Cypermethrin_isomer2 0.026834877260504677 10 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane trans-Cypermethrin_isomer2 0.01449504911317908 9 +Lindane trans-Cypermethrin_isomer2 0.016576862485183728 8 +delta-Hexachlorocyclohexane trans-Cypermethrin_isomer2 0.01354231565841894 8 +epsilon-Hexachlorocyclohexane trans-Cypermethrin_isomer2 0.01588612438345521 9 +Pentachlorobenzene trans-Cypermethrin_isomer2 0.0016511464096730436 1 +Hexachlorobenzene trans-Cypermethrin_isomer2 0.00020052478888964197 1 +2,4'-Dichlorodiphenyldichloroethylene trans-Cypermethrin_isomer2 0.005969850919031922 6 +2,4'-Dichlorodiphenyldichloroethane trans-Cypermethrin_isomer2 0.0038240362981561 8 +2,4'-Dichlorodiphenyltrichloroethane trans-Cypermethrin_isomer2 0.020787192809675607 7 +1,2,7,9-Tetrachlorodibenzo-p-dioxin trans-Cypermethrin_isomer2 0.010622576131549093 6 +2,4,4'-Trichlorobiphenyl trans-Cypermethrin_isomer2 0.0037729457414650627 5 +2,2',4,5,5'-Pentachlorobiphenyl trans-Cypermethrin_isomer2 0.0028993805501201396 6 +2,3',4,4',5-Pentachlorobiphenyl trans-Cypermethrin_isomer2 0.004301774210808415 5 +2,2',3,4,4',5'-Hexachlorobiphenyl trans-Cypermethrin_isomer2 0.006279075717131612 8 +2,2',4,4',5,5'-Hexachlorobiphenyl trans-Cypermethrin_isomer2 0.006725812937401902 11 +2,2',3,4,4',5,5'-Heptachlorobiphenyl trans-Cypermethrin_isomer2 0.00645822093050123 9 +2,2',5,5'-Tetrachlorobiphenyl trans-Cypermethrin_isomer2 0.003701526252007989 6 +2,3',4,6-Tetrachlorobiphenyl trans-Cypermethrin_isomer2 0.003405585372489312 3 +2,3',5',6-Tetrachlorobiphenyl trans-Cypermethrin_isomer2 0.0031796058073165945 3 +2,2',3,4',5-Pentachlorobiphenyl trans-Cypermethrin_isomer2 0.0033618046707565427 9 +2,3,3',4,5-Pentachlorobiphenyl trans-Cypermethrin_isomer2 0.0034848127079394856 5 +3,3',4,5,5'-Pentachlorobiphenyl trans-Cypermethrin_isomer2 0.003753254494955211 6 +2,3',4,4',5',6-Hexachlorobiphenyl trans-Cypermethrin_isomer2 0.007190420090551083 8 +2,3,3',4,5,6-Hexachlorobiphenyl trans-Cypermethrin_isomer2 0.007980376224524821 10 +2,3,3',4',5',6-Hexachlorobiphenyl trans-Cypermethrin_isomer2 0.007646879454152594 8 +2,3,3',4',5,6-Hexachlorobiphenyl trans-Cypermethrin_isomer2 0.005728391762963188 7 +2,3,3',4',5,5',6-Heptachlorobiphenyl trans-Cypermethrin_isomer2 0.005081688289842749 6 +cis-Prallethrin trans-Cypermethrin_isomer2 0.04916999319976155 8 +trans-Prallethrin trans-Cypermethrin_isomer2 0.06983720325313171 16 +cis-Resmethrin trans-Cypermethrin_isomer2 0.009846256433076699 9 +trans-Resmethrin trans-Cypermethrin_isomer2 0.06848610077345639 11 +cis-Tetramethrin trans-Cypermethrin_isomer2 0.04212977232081893 11 +trans-Tetramethrin trans-Cypermethrin_isomer2 0.07357807016766678 10 +Bifenthrin trans-Cypermethrin_isomer2 0.09562449300666306 8 +Fenpropathrin trans-Cypermethrin_isomer2 0.07581389366846306 9 +cis-Phenothrin trans-Cypermethrin_isomer2 0.02644927435128866 19 +trans-Phenothrin trans-Cypermethrin_isomer2 0.022894219676013104 17 +cis-Cyphenothrin trans-Cypermethrin_isomer2 0.1612319474285985 9 +Flucythrinate_isomer1 trans-Cypermethrin_isomer2 0.08718629414540395 9 +Flucythrinate_isomer2 trans-Cypermethrin_isomer2 0.09066568205030741 8 +cis-Fenvalerate trans-Cypermethrin_isomer2 0.06043888357252171 18 +trans-Fenvalerate trans-Cypermethrin_isomer2 0.07204257828034336 23 +Deltamethrin trans-Cypermethrin_isomer2 0.12804917078465342 37 +Chlorpyrifos oxon trans-Cypermethrin_isomer2 0.012906242567647698 11 +lambda-Cyhalothrin trans-Cypermethrin_isomer2 0.2100465310793288 19 +Tefluthrin trans-Cypermethrin_isomer2 0.018451258693572368 9 +Transfluthrin trans-Cypermethrin_isomer2 0.04241180928718443 16 +cis-Permethrin trans-Cypermethrin_isomer2 0.050799436148874534 19 +trans-Permethrin trans-Cypermethrin_isomer2 0.06983656229077853 23 +cis-Allethrin trans-Cypermethrin_isomer2 0.12734906922107375 10 +trans-Allethrin trans-Cypermethrin_isomer2 0.04570719594017328 17 +cis-Cypermethrin_isomer1 trans-Cypermethrin_isomer2 0.7027534026537225 57 +trans-Cypermethrin_isomer1 trans-Cypermethrin_isomer2 0.1058593102375058 36 +cis-Cypermethrin_isomer2 trans-Cypermethrin_isomer2 0.8125582160899207 55 +trans-Cypermethrin_isomer2 trans-Cypermethrin_isomer2 1.0 138 +cis-Cyfluthrin_isomer1 trans-Cypermethrin_isomer2 0.1301472737090098 30 +trans-Cyfluthrin_isomer1 trans-Cypermethrin_isomer2 0.17317324142863907 35 +cis-Cyfluthrin_isomer2 trans-Cypermethrin_isomer2 0.04502700150326335 33 +trans-Cyfluthrin_Isomer2 trans-Cypermethrin_isomer2 0.07479144005129584 45 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin trans-Cypermethrin_isomer2 0.008655893296413131 11 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin trans-Cypermethrin_isomer2 0.004823454425853219 10 +Estragole trans-Cypermethrin_isomer2 0.0020005520630751814 4 +Benzyl benzoate trans-Cypermethrin_isomer2 0.0010927703324870638 2 +Benzyl cinnamate trans-Cypermethrin_isomer2 0.013564851386720755 8 +Benzyl salicylate trans-Cypermethrin_isomer2 0.0005614972256018095 2 +Camphor trans-Cypermethrin_isomer2 0.0042421076959056735 3 +Eucalyptol trans-Cypermethrin_isomer2 0.003586008897912118 3 +Coumarin trans-Cypermethrin_isomer2 0.013944471452496988 3 +Limonene trans-Cypermethrin_isomer2 0.0041255823137542995 2 +Isomethyl-alpha-ionone trans-Cypermethrin_isomer2 0.007431660699277229 3 +delta-Iraldeine trans-Cypermethrin_isomer2 0.015528696755503873 6 +Safrole trans-Cypermethrin_isomer2 0.012695695091614266 3 +Cashmeran trans-Cypermethrin_isomer2 0.0034063497505407193 7 +Celestolide trans-Cypermethrin_isomer2 0.003598990675220583 5 +Phantolide trans-Cypermethrin_isomer2 0.005871037877116501 7 +Iprovalicarb isomer 2 trans-Cypermethrin_isomer2 0.03805936841859941 4 +Propham trans-Cypermethrin_isomer2 0.0014031102598200073 3 +Propoxur trans-Cypermethrin_isomer2 0.046761844657101474 2 +Thiobencarb trans-Cypermethrin_isomer2 0.011807576290502145 5 +Linuron trans-Cypermethrin_isomer2 0.010569726845117594 9 +Metobromuron trans-Cypermethrin_isomer2 0.011515898016071729 4 +Monolinuron trans-Cypermethrin_isomer2 0.013735694105927784 6 +Pirimicarb trans-Cypermethrin_isomer2 0.016190566969562892 4 +Benalaxyl trans-Cypermethrin_isomer2 0.004029347426486155 6 +Benzoximate trans-Cypermethrin_isomer2 0.04722086684272756 15 +Boscalid trans-Cypermethrin_isomer2 0.0333430724566926 8 +Myclobutanil trans-Cypermethrin_isomer2 0.004779369055553855 10 +Oxadixyl trans-Cypermethrin_isomer2 0.043020688023729235 13 +Picoxystrobin trans-Cypermethrin_isomer2 0.10385670599095569 19 +Piperonyl butoxide trans-Cypermethrin_isomer2 0.002363616487124069 4 +Terbumeton trans-Cypermethrin_isomer2 0.030397034424603637 5 +Rotenone trans-Cypermethrin_isomer2 0.06805239163608003 30 +Enilconazole trans-Cypermethrin_isomer2 0.0043262454779690335 11 +Acibenzolar-S-methyl trans-Cypermethrin_isomer2 0.005496466884488894 1 +Bupirimate trans-Cypermethrin_isomer2 0.008396518708330792 10 +Buprofezin trans-Cypermethrin_isomer2 0.027944545464161544 17 +Carboxin trans-Cypermethrin_isomer2 0.007981188249487193 6 +Ethofumesate trans-Cypermethrin_isomer2 0.011392140739981982 7 +Fenamidone trans-Cypermethrin_isomer2 0.06070353397555056 14 +Acenaphthene cis-Cyfluthrin_isomer1 8.804981842426569e-05 1 +Fluoranthene cis-Cyfluthrin_isomer1 0.001347873125947508 1 +Pyrene cis-Cyfluthrin_isomer1 0.0015984461636635743 1 +Benzophenone cis-Cyfluthrin_isomer1 7.751934913468617e-05 1 +4-Methylbenzophenone cis-Cyfluthrin_isomer1 0.000331340325054666 1 +2,6-Dichloro-4-nitroaniline cis-Cyfluthrin_isomer1 0.0032599270227408597 4 +Triclosan cis-Cyfluthrin_isomer1 0.0708914666495079 7 +Drometrizole cis-Cyfluthrin_isomer1 0.004307382911419934 2 +Enzacamene cis-Cyfluthrin_isomer1 0.001473027568298317 3 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol cis-Cyfluthrin_isomer1 0.004098842958606397 3 +Octrizole cis-Cyfluthrin_isomer1 0.0009252978571941116 1 +1,2,7,9-Tetrachlorodibenzofuran cis-Cyfluthrin_isomer1 0.0019002010368141004 2 +2,2',3,4,5,5',6-Heptachlorobiphenyl cis-Cyfluthrin_isomer1 0.020787965116416247 4 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl cis-Cyfluthrin_isomer1 0.0003885565953906805 1 +Mirex cis-Cyfluthrin_isomer1 0.0002850950584613983 1 +beta-Hexachlorocyclohexane cis-Cyfluthrin_isomer1 0.006431652840650618 5 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane cis-Cyfluthrin_isomer1 0.007542414118343652 6 +Lindane cis-Cyfluthrin_isomer1 0.00809857936989508 6 +delta-Hexachlorocyclohexane cis-Cyfluthrin_isomer1 0.008010198275749631 4 +epsilon-Hexachlorocyclohexane cis-Cyfluthrin_isomer1 0.0072623710782211285 6 +Hexachlorobenzene cis-Cyfluthrin_isomer1 0.0004709107475091876 1 +2,4'-Dichlorodiphenyldichloroethylene cis-Cyfluthrin_isomer1 0.004240278316967024 6 +2,4'-Dichlorodiphenyldichloroethane cis-Cyfluthrin_isomer1 0.004829769286043489 4 +2,4'-Dichlorodiphenyltrichloroethane cis-Cyfluthrin_isomer1 0.0022259951758205336 6 +1,2,7,9-Tetrachlorodibenzo-p-dioxin cis-Cyfluthrin_isomer1 0.003037089974879912 2 +2,2',4,5,5'-Pentachlorobiphenyl cis-Cyfluthrin_isomer1 0.01873277308298508 2 +2,3',4,4',5-Pentachlorobiphenyl cis-Cyfluthrin_isomer1 0.016966586999522113 2 +2,2',3,4,4',5'-Hexachlorobiphenyl cis-Cyfluthrin_isomer1 0.001836790556671297 4 +2,2',4,4',5,5'-Hexachlorobiphenyl cis-Cyfluthrin_isomer1 0.00253623645644178 4 +2,2',3,4,4',5,5'-Heptachlorobiphenyl cis-Cyfluthrin_isomer1 0.017428736453765355 4 +2,2',5,5'-Tetrachlorobiphenyl cis-Cyfluthrin_isomer1 0.001104440279881497 3 +2,3',4,6-Tetrachlorobiphenyl cis-Cyfluthrin_isomer1 0.0006025013533831203 1 +2,2',3,4',5-Pentachlorobiphenyl cis-Cyfluthrin_isomer1 0.019555974680316543 6 +2,3,3',4,5-Pentachlorobiphenyl cis-Cyfluthrin_isomer1 0.02256825295999762 3 +3,3',4,5,5'-Pentachlorobiphenyl cis-Cyfluthrin_isomer1 0.02465044679009247 4 +2,3',4,4',5',6-Hexachlorobiphenyl cis-Cyfluthrin_isomer1 0.0084646213742446 5 +2,3,3',4,5,6-Hexachlorobiphenyl cis-Cyfluthrin_isomer1 0.013301262684449854 7 +2,3,3',4',5',6-Hexachlorobiphenyl cis-Cyfluthrin_isomer1 0.01041828670922557 5 +2,3,3',4',5,6-Hexachlorobiphenyl cis-Cyfluthrin_isomer1 0.0019013916163734045 4 +2,3,3',4',5,5',6-Heptachlorobiphenyl cis-Cyfluthrin_isomer1 0.019063188042600765 4 +cis-Prallethrin cis-Cyfluthrin_isomer1 0.08013774489001832 4 +trans-Prallethrin cis-Cyfluthrin_isomer1 0.04598018451735811 12 +cis-Resmethrin cis-Cyfluthrin_isomer1 0.00810431048532811 3 +trans-Resmethrin cis-Cyfluthrin_isomer1 0.0016451029146987738 7 +cis-Tetramethrin cis-Cyfluthrin_isomer1 0.01295578304473631 8 +trans-Tetramethrin cis-Cyfluthrin_isomer1 0.01289366456581464 4 +Bifenthrin cis-Cyfluthrin_isomer1 0.11885444957533296 9 +Fenpropathrin cis-Cyfluthrin_isomer1 0.02164402687673741 6 +cis-Phenothrin cis-Cyfluthrin_isomer1 0.009481244174697215 9 +trans-Phenothrin cis-Cyfluthrin_isomer1 0.00877948726007246 10 +cis-Cyphenothrin cis-Cyfluthrin_isomer1 0.06003471256177523 5 +Flucythrinate_isomer1 cis-Cyfluthrin_isomer1 0.023287212273563423 9 +Flucythrinate_isomer2 cis-Cyfluthrin_isomer1 0.022101508648616923 6 +cis-Fenvalerate cis-Cyfluthrin_isomer1 0.1423146687097737 15 +trans-Fenvalerate cis-Cyfluthrin_isomer1 0.13969830887422446 18 +Deltamethrin cis-Cyfluthrin_isomer1 0.0441204367336613 15 +Chlorpyrifos oxon cis-Cyfluthrin_isomer1 0.011629610714520995 9 +lambda-Cyhalothrin cis-Cyfluthrin_isomer1 0.02640287288114007 13 +Tefluthrin cis-Cyfluthrin_isomer1 0.011689294939302715 9 +Transfluthrin cis-Cyfluthrin_isomer1 0.11410822796892452 11 +cis-Permethrin cis-Cyfluthrin_isomer1 0.010948751834426562 5 +trans-Permethrin cis-Cyfluthrin_isomer1 0.012677823475826928 7 +cis-Allethrin cis-Cyfluthrin_isomer1 0.034049130018089895 7 +trans-Allethrin cis-Cyfluthrin_isomer1 0.050451824821608426 10 +cis-Cypermethrin_isomer1 cis-Cyfluthrin_isomer1 0.057643008900523804 19 +trans-Cypermethrin_isomer1 cis-Cyfluthrin_isomer1 0.07173890112586317 24 +cis-Cypermethrin_isomer2 cis-Cyfluthrin_isomer1 0.028892512778765405 21 +trans-Cypermethrin_isomer2 cis-Cyfluthrin_isomer1 0.1301472737090098 30 +cis-Cyfluthrin_isomer1 cis-Cyfluthrin_isomer1 1.0 66 +trans-Cyfluthrin_isomer1 cis-Cyfluthrin_isomer1 0.9697064639441062 45 +cis-Cyfluthrin_isomer2 cis-Cyfluthrin_isomer1 0.041350087249133395 19 +trans-Cyfluthrin_Isomer2 cis-Cyfluthrin_isomer1 0.05006241437606306 24 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin cis-Cyfluthrin_isomer1 0.04587905717248345 5 +Estragole cis-Cyfluthrin_isomer1 0.0003721822384763184 2 +Benzyl cinnamate cis-Cyfluthrin_isomer1 6.0121181944096734e-05 1 +Camphor cis-Cyfluthrin_isomer1 0.0006923737932676019 2 +Eucalyptol cis-Cyfluthrin_isomer1 0.0009665529730205312 1 +Coumarin cis-Cyfluthrin_isomer1 0.002421083169310287 1 +Limonene cis-Cyfluthrin_isomer1 0.0011572796286737825 2 +Isomethyl-alpha-ionone cis-Cyfluthrin_isomer1 0.0012430648360951763 1 +delta-Iraldeine cis-Cyfluthrin_isomer1 0.0006352745827380163 2 +Safrole cis-Cyfluthrin_isomer1 0.0042382407186927415 2 +Cashmeran cis-Cyfluthrin_isomer1 0.00029496935187832077 2 +Celestolide cis-Cyfluthrin_isomer1 0.00022571599815472107 2 +Phantolide cis-Cyfluthrin_isomer1 0.0005552094848142462 2 +Iprovalicarb isomer 2 cis-Cyfluthrin_isomer1 0.020371335237425736 10 +Propham cis-Cyfluthrin_isomer1 0.0002142132359326909 1 +Propoxur cis-Cyfluthrin_isomer1 0.008108460722096152 1 +Thiobencarb cis-Cyfluthrin_isomer1 0.005434694303004758 1 +Linuron cis-Cyfluthrin_isomer1 0.016169438492579864 9 +Metobromuron cis-Cyfluthrin_isomer1 0.006419300358621929 5 +Monolinuron cis-Cyfluthrin_isomer1 0.007261793569238668 4 +Pirimicarb cis-Cyfluthrin_isomer1 0.0006191237816246069 2 +Benalaxyl cis-Cyfluthrin_isomer1 0.01699756059465073 3 +Benzoximate cis-Cyfluthrin_isomer1 0.015097848372574928 10 +Boscalid cis-Cyfluthrin_isomer1 0.28053466643595654 10 +Butafenacil cis-Cyfluthrin_isomer1 0.006819958219577352 2 +Myclobutanil cis-Cyfluthrin_isomer1 0.005422887109621234 5 +Oxadixyl cis-Cyfluthrin_isomer1 0.01586118882752234 7 +Picoxystrobin cis-Cyfluthrin_isomer1 0.13863712480673074 20 +Piperonyl butoxide cis-Cyfluthrin_isomer1 0.001481213198538706 2 +Terbumeton cis-Cyfluthrin_isomer1 0.0052829602961670325 2 +Rotenone cis-Cyfluthrin_isomer1 0.2764484616751645 11 +Enilconazole cis-Cyfluthrin_isomer1 0.009933346131861564 7 +Bupirimate cis-Cyfluthrin_isomer1 0.019082769637682337 8 +Buprofezin cis-Cyfluthrin_isomer1 0.020809660700680608 8 +Ethofumesate cis-Cyfluthrin_isomer1 0.061345238857155066 4 +Fenamidone cis-Cyfluthrin_isomer1 0.002741342514267584 9 +Benzo[b]naphtho[2,1-d]thiophene trans-Cyfluthrin_isomer1 0.0013618263342986545 1 +4-Methylbenzophenone trans-Cyfluthrin_isomer1 0.00013530926180626098 1 +2,6-Dichloro-4-nitroaniline trans-Cyfluthrin_isomer1 0.0005722914499201111 1 +Triclosan trans-Cyfluthrin_isomer1 0.07645517083591466 8 +Drometrizole trans-Cyfluthrin_isomer1 0.00534888554573295 2 +Enzacamene trans-Cyfluthrin_isomer1 0.0005202490737397495 3 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol trans-Cyfluthrin_isomer1 0.004060755212972465 3 +Octrizole trans-Cyfluthrin_isomer1 0.0009032635780227953 1 +1,2,7,9-Tetrachlorodibenzofuran trans-Cyfluthrin_isomer1 0.0010934495591789061 1 +2,2',3,4,5,5',6-Heptachlorobiphenyl trans-Cyfluthrin_isomer1 0.018816303640700995 2 +beta-Hexachlorocyclohexane trans-Cyfluthrin_isomer1 0.00947427575296855 7 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane trans-Cyfluthrin_isomer1 0.007466422899956844 9 +Lindane trans-Cyfluthrin_isomer1 0.008416068132798105 9 +delta-Hexachlorocyclohexane trans-Cyfluthrin_isomer1 0.00798166968350657 7 +epsilon-Hexachlorocyclohexane trans-Cyfluthrin_isomer1 0.007749485783142571 10 +2,4'-Dichlorodiphenyldichloroethylene trans-Cyfluthrin_isomer1 0.0043982006299785655 6 +2,4'-Dichlorodiphenyldichloroethane trans-Cyfluthrin_isomer1 0.004499134692494162 3 +2,4'-Dichlorodiphenyltrichloroethane trans-Cyfluthrin_isomer1 0.0017838923718617701 3 +1,2,7,9-Tetrachlorodibenzo-p-dioxin trans-Cyfluthrin_isomer1 0.003326702912372865 2 +2,2',4,5,5'-Pentachlorobiphenyl trans-Cyfluthrin_isomer1 0.01596316155188344 3 +2,3',4,4',5-Pentachlorobiphenyl trans-Cyfluthrin_isomer1 0.01479803522602944 3 +2,2',3,4,4',5'-Hexachlorobiphenyl trans-Cyfluthrin_isomer1 0.0006996509103575553 3 +2,2',4,4',5,5'-Hexachlorobiphenyl trans-Cyfluthrin_isomer1 0.0009332022606898163 2 +2,2',3,4,4',5,5'-Heptachlorobiphenyl trans-Cyfluthrin_isomer1 0.015505363506760825 2 +2,2',5,5'-Tetrachlorobiphenyl trans-Cyfluthrin_isomer1 0.0004008809315960976 1 +2,3',4,6-Tetrachlorobiphenyl trans-Cyfluthrin_isomer1 0.0005495741893169517 1 +2,2',3,4',5-Pentachlorobiphenyl trans-Cyfluthrin_isomer1 0.01606884067429175 4 +2,3,3',4,5-Pentachlorobiphenyl trans-Cyfluthrin_isomer1 0.018440624788487247 2 +3,3',4,5,5'-Pentachlorobiphenyl trans-Cyfluthrin_isomer1 0.020150965371930257 2 +2,3',4,4',5',6-Hexachlorobiphenyl trans-Cyfluthrin_isomer1 0.006367031309624978 2 +2,3,3',4,5,6-Hexachlorobiphenyl trans-Cyfluthrin_isomer1 0.010043379061470237 2 +2,3,3',4',5',6-Hexachlorobiphenyl trans-Cyfluthrin_isomer1 0.007556154631441026 3 +2,3,3',4',5,6-Hexachlorobiphenyl trans-Cyfluthrin_isomer1 0.0005090842284250595 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl trans-Cyfluthrin_isomer1 0.017171184271995543 2 +cis-Prallethrin trans-Cyfluthrin_isomer1 0.0677580258723514 5 +trans-Prallethrin trans-Cyfluthrin_isomer1 0.04913175479830969 12 +cis-Resmethrin trans-Cyfluthrin_isomer1 0.010412854397123392 9 +trans-Resmethrin trans-Cyfluthrin_isomer1 0.0007018494048468998 3 +cis-Tetramethrin trans-Cyfluthrin_isomer1 0.017630453898481453 9 +trans-Tetramethrin trans-Cyfluthrin_isomer1 0.020535408588656223 9 +Bifenthrin trans-Cyfluthrin_isomer1 0.09606788781740144 11 +Fenpropathrin trans-Cyfluthrin_isomer1 0.018465357705041735 8 +cis-Phenothrin trans-Cyfluthrin_isomer1 0.010827624064185729 11 +trans-Phenothrin trans-Cyfluthrin_isomer1 0.008623814964441841 11 +cis-Cyphenothrin trans-Cyfluthrin_isomer1 0.037738605001364986 8 +Flucythrinate_isomer1 trans-Cyfluthrin_isomer1 0.022576143621404542 12 +Flucythrinate_isomer2 trans-Cyfluthrin_isomer1 0.02134432263807131 11 +cis-Fenvalerate trans-Cyfluthrin_isomer1 0.14988245167749073 19 +trans-Fenvalerate trans-Cyfluthrin_isomer1 0.14192622503430288 21 +Deltamethrin trans-Cyfluthrin_isomer1 0.06082050281256534 19 +Chlorpyrifos oxon trans-Cyfluthrin_isomer1 0.009743807584707484 8 +lambda-Cyhalothrin trans-Cyfluthrin_isomer1 0.06147440478875652 16 +Tefluthrin trans-Cyfluthrin_isomer1 0.027491336761631947 14 +Transfluthrin trans-Cyfluthrin_isomer1 0.16729011059104631 13 +cis-Permethrin trans-Cyfluthrin_isomer1 0.023210184940466352 10 +trans-Permethrin trans-Cyfluthrin_isomer1 0.026884574660060372 14 +cis-Allethrin trans-Cyfluthrin_isomer1 0.027298101463198686 6 +trans-Allethrin trans-Cyfluthrin_isomer1 0.0410698099052894 12 +cis-Cypermethrin_isomer1 trans-Cyfluthrin_isomer1 0.09656857621866136 32 +trans-Cypermethrin_isomer1 trans-Cyfluthrin_isomer1 0.09174146313633634 24 +cis-Cypermethrin_isomer2 trans-Cyfluthrin_isomer1 0.05410890138533013 30 +trans-Cypermethrin_isomer2 trans-Cyfluthrin_isomer1 0.17317324142863907 35 +cis-Cyfluthrin_isomer1 trans-Cyfluthrin_isomer1 0.9697064639441062 45 +trans-Cyfluthrin_isomer1 trans-Cyfluthrin_isomer1 1.0 77 +cis-Cyfluthrin_isomer2 trans-Cyfluthrin_isomer1 0.06135143944831562 20 +trans-Cyfluthrin_Isomer2 trans-Cyfluthrin_isomer1 0.05390250680229035 30 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin trans-Cyfluthrin_isomer1 0.04120569807930349 3 +Benzyl benzoate trans-Cyfluthrin_isomer1 0.0003845615185196657 1 +Benzyl cinnamate trans-Cyfluthrin_isomer1 0.00018172720195627998 1 +Iprovalicarb isomer 2 trans-Cyfluthrin_isomer1 0.015333487640707131 8 +Thiobencarb trans-Cyfluthrin_isomer1 0.009958450870986735 2 +Linuron trans-Cyfluthrin_isomer1 0.010382820139861684 5 +Metobromuron trans-Cyfluthrin_isomer1 0.00010181826852271709 1 +Benalaxyl trans-Cyfluthrin_isomer1 0.022515201619533527 6 +Benzoximate trans-Cyfluthrin_isomer1 0.020443429901188647 9 +Boscalid trans-Cyfluthrin_isomer1 0.35915346440146323 13 +Butafenacil trans-Cyfluthrin_isomer1 0.005978635635842923 2 +Myclobutanil trans-Cyfluthrin_isomer1 0.006142110109969807 8 +Oxadixyl trans-Cyfluthrin_isomer1 0.025296735448969546 11 +Picoxystrobin trans-Cyfluthrin_isomer1 0.151384384167924 21 +Piperonyl butoxide trans-Cyfluthrin_isomer1 0.001790199654284696 4 +Rotenone trans-Cyfluthrin_isomer1 0.3409351359584072 14 +Enilconazole trans-Cyfluthrin_isomer1 0.009807240941263007 8 +Bupirimate trans-Cyfluthrin_isomer1 0.011690336403062607 11 +Buprofezin trans-Cyfluthrin_isomer1 0.027290666142612652 13 +Ethofumesate trans-Cyfluthrin_isomer1 0.05211529208643984 6 +Fenamidone trans-Cyfluthrin_isomer1 0.00460623189175496 6 +Perylene cis-Cyfluthrin_isomer2 0.015875450516702534 2 +Phenanthrene cis-Cyfluthrin_isomer2 0.015656157447186656 3 +Anthracene cis-Cyfluthrin_isomer2 0.01627220118565047 3 +Acenaphthene cis-Cyfluthrin_isomer2 0.007498355082473736 1 +Fluoranthene cis-Cyfluthrin_isomer2 0.014248267892251537 1 +Pyrene cis-Cyfluthrin_isomer2 0.01365964728514505 1 +para-Terphenyl cis-Cyfluthrin_isomer2 0.011963003489671777 2 +Benzo[b]naphtho[2,1-d]thiophene cis-Cyfluthrin_isomer2 0.01606791184055903 3 +2,3-Benzofluorene cis-Cyfluthrin_isomer2 0.0009384225559794164 1 +Benzofluoranthene cis-Cyfluthrin_isomer2 0.01567138060698104 2 +Benzo(k)fluoranthene cis-Cyfluthrin_isomer2 0.015564459811668157 2 +Indeno[1,2,3-cd]pyrene cis-Cyfluthrin_isomer2 0.012764090797328964 1 +Dibenzanthracene cis-Cyfluthrin_isomer2 0.015039317004137553 3 +Dicofol cis-Cyfluthrin_isomer2 0.00048806197903826775 1 +Benzophenone cis-Cyfluthrin_isomer2 0.0015536515685051799 3 +4-Methylbenzophenone cis-Cyfluthrin_isomer2 0.0008313835353004529 4 +2,4,6-Tribromophenol cis-Cyfluthrin_isomer2 0.0007538435822843642 1 +2,6-Dichloro-4-nitroaniline cis-Cyfluthrin_isomer2 0.0011056218380623164 1 +1-Methylphenanthrene cis-Cyfluthrin_isomer2 0.0044829556775236225 2 +Triclosan cis-Cyfluthrin_isomer2 0.00016856818152649955 1 +Drometrizole cis-Cyfluthrin_isomer2 0.0069299307652387464 4 +Enzacamene cis-Cyfluthrin_isomer2 0.008981344433003491 10 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol cis-Cyfluthrin_isomer2 0.015477346049463481 9 +Octrizole cis-Cyfluthrin_isomer2 0.01527981078331158 3 +1,2,7,9-Tetrachlorodibenzofuran cis-Cyfluthrin_isomer2 0.0013910508104265477 1 +beta-Hexachlorocyclohexane cis-Cyfluthrin_isomer2 0.022185626984465353 5 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane cis-Cyfluthrin_isomer2 0.0045924181637535585 7 +Lindane cis-Cyfluthrin_isomer2 0.005280372685118787 6 +delta-Hexachlorocyclohexane cis-Cyfluthrin_isomer2 0.004373544502134925 7 +epsilon-Hexachlorocyclohexane cis-Cyfluthrin_isomer2 0.004633806765960897 6 +2,4'-Dichlorodiphenyldichloroethylene cis-Cyfluthrin_isomer2 0.0016712480763170464 2 +2,4'-Dichlorodiphenyldichloroethane cis-Cyfluthrin_isomer2 0.002759543039115335 7 +2,4'-Dichlorodiphenyltrichloroethane cis-Cyfluthrin_isomer2 0.0018097687914850253 5 +1,2,7,9-Tetrachlorodibenzo-p-dioxin cis-Cyfluthrin_isomer2 0.000624882037830874 1 +2,2',4,5,5'-Pentachlorobiphenyl cis-Cyfluthrin_isomer2 0.00024288870715187194 1 +2,2',4,4',5,5'-Hexachlorobiphenyl cis-Cyfluthrin_isomer2 0.001375503454367576 3 +2,2',5,5'-Tetrachlorobiphenyl cis-Cyfluthrin_isomer2 0.0009519261875319616 1 +2,3',4,6-Tetrachlorobiphenyl cis-Cyfluthrin_isomer2 0.0014019456316427092 2 +2,3',5',6-Tetrachlorobiphenyl cis-Cyfluthrin_isomer2 0.001117296525683451 1 +2,2',3,4',5-Pentachlorobiphenyl cis-Cyfluthrin_isomer2 0.00021510173833741482 1 +2,3,3',4,5-Pentachlorobiphenyl cis-Cyfluthrin_isomer2 0.000442819897349872 1 +3,3',4,5,5'-Pentachlorobiphenyl cis-Cyfluthrin_isomer2 0.00028592572069745747 1 +2,3,3',4,5,6-Hexachlorobiphenyl cis-Cyfluthrin_isomer2 0.0004881431813506673 2 +cis-Prallethrin cis-Cyfluthrin_isomer2 0.002220123357369386 3 +trans-Prallethrin cis-Cyfluthrin_isomer2 0.037664824416538525 12 +cis-Resmethrin cis-Cyfluthrin_isomer2 0.02871807054081071 15 +trans-Resmethrin cis-Cyfluthrin_isomer2 0.0018429818698026978 2 +cis-Tetramethrin cis-Cyfluthrin_isomer2 0.0052033706454857175 6 +trans-Tetramethrin cis-Cyfluthrin_isomer2 0.0070342195242616605 5 +Bifenthrin cis-Cyfluthrin_isomer2 0.0031005624039978155 3 +Fenpropathrin cis-Cyfluthrin_isomer2 0.05501953687700172 14 +cis-Phenothrin cis-Cyfluthrin_isomer2 0.006311293619441566 5 +trans-Phenothrin cis-Cyfluthrin_isomer2 0.0059490173092945475 6 +cis-Cyphenothrin cis-Cyfluthrin_isomer2 0.04654290256255628 21 +Flucythrinate_isomer1 cis-Cyfluthrin_isomer2 0.0702301145006989 20 +Flucythrinate_isomer2 cis-Cyfluthrin_isomer2 0.07839268097708234 15 +cis-Fenvalerate cis-Cyfluthrin_isomer2 0.038647218794160755 19 +trans-Fenvalerate cis-Cyfluthrin_isomer2 0.04742634902104044 26 +Deltamethrin cis-Cyfluthrin_isomer2 0.06540034799529876 34 +Chlorpyrifos oxon cis-Cyfluthrin_isomer2 0.0018028522795599583 3 +lambda-Cyhalothrin cis-Cyfluthrin_isomer2 0.30370605881410573 18 +Tefluthrin cis-Cyfluthrin_isomer2 0.019241124849666592 8 +Transfluthrin cis-Cyfluthrin_isomer2 0.021328391914682606 11 +cis-Permethrin cis-Cyfluthrin_isomer2 0.0364094799823164 11 +trans-Permethrin cis-Cyfluthrin_isomer2 0.03778010139169549 12 +cis-Allethrin cis-Cyfluthrin_isomer2 0.01076493881509002 5 +trans-Allethrin cis-Cyfluthrin_isomer2 0.04731224442380367 9 +cis-Cypermethrin_isomer1 cis-Cyfluthrin_isomer2 0.028151185399461254 23 +trans-Cypermethrin_isomer1 cis-Cyfluthrin_isomer2 0.013573335489337424 17 +cis-Cypermethrin_isomer2 cis-Cyfluthrin_isomer2 0.03640781513376886 31 +trans-Cypermethrin_isomer2 cis-Cyfluthrin_isomer2 0.04502700150326335 33 +cis-Cyfluthrin_isomer1 cis-Cyfluthrin_isomer2 0.041350087249133395 19 +trans-Cyfluthrin_isomer1 cis-Cyfluthrin_isomer2 0.06135143944831562 20 +cis-Cyfluthrin_isomer2 cis-Cyfluthrin_isomer2 1.0 87 +trans-Cyfluthrin_Isomer2 cis-Cyfluthrin_isomer2 0.04510981963196916 29 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin cis-Cyfluthrin_isomer2 0.006913857077271984 1 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin cis-Cyfluthrin_isomer2 0.010706464078040564 2 +Estragole cis-Cyfluthrin_isomer2 0.004394783483099114 4 +Benzyl cinnamate cis-Cyfluthrin_isomer2 0.0015805911841243764 3 +Benzyl salicylate cis-Cyfluthrin_isomer2 0.00011227066087380491 1 +Camphor cis-Cyfluthrin_isomer2 0.005926319710424498 2 +Eucalyptol cis-Cyfluthrin_isomer2 0.0013469017496556932 2 +Limonene cis-Cyfluthrin_isomer2 0.00017192968811251708 1 +Isomethyl-alpha-ionone cis-Cyfluthrin_isomer2 0.01219956025219407 1 +delta-Iraldeine cis-Cyfluthrin_isomer2 0.002071621384774734 5 +Safrole cis-Cyfluthrin_isomer2 0.0060098286591947405 3 +Cashmeran cis-Cyfluthrin_isomer2 0.004106020651114194 6 +Celestolide cis-Cyfluthrin_isomer2 0.006301405228036396 2 +Phantolide cis-Cyfluthrin_isomer2 0.0016290762390850121 3 +Iprovalicarb isomer 2 cis-Cyfluthrin_isomer2 0.00016324475572054622 1 +Propham cis-Cyfluthrin_isomer2 0.021956193241937157 1 +Thiobencarb cis-Cyfluthrin_isomer2 0.0032549186166274517 2 +Isoprocarb cis-Cyfluthrin_isomer2 0.0023080099833259924 1 +Linuron cis-Cyfluthrin_isomer2 0.009448765707633443 4 +Metobromuron cis-Cyfluthrin_isomer2 0.014384271971332664 3 +Monolinuron cis-Cyfluthrin_isomer2 0.007039130696818202 3 +Pirimicarb cis-Cyfluthrin_isomer2 0.0037459159526316414 3 +Benalaxyl cis-Cyfluthrin_isomer2 0.015625415939106678 12 +Benzoximate cis-Cyfluthrin_isomer2 0.01321130021882756 5 +Boscalid cis-Cyfluthrin_isomer2 0.03552423579377475 7 +Butafenacil cis-Cyfluthrin_isomer2 0.007504582203693869 5 +Myclobutanil cis-Cyfluthrin_isomer2 0.005169226012402356 5 +Oxadixyl cis-Cyfluthrin_isomer2 0.021374067593272563 7 +Picoxystrobin cis-Cyfluthrin_isomer2 0.05479211712827363 16 +Piperonyl butoxide cis-Cyfluthrin_isomer2 0.005893492511007413 9 +Terbumeton cis-Cyfluthrin_isomer2 0.005922906480003147 3 +Rotenone cis-Cyfluthrin_isomer2 0.06386681554381111 20 +Enilconazole cis-Cyfluthrin_isomer2 0.002639460418143608 3 +Bupirimate cis-Cyfluthrin_isomer2 0.01841938311642168 11 +Buprofezin cis-Cyfluthrin_isomer2 0.062070820557049565 13 +Carboxin cis-Cyfluthrin_isomer2 0.0014272179770020378 2 +Ethofumesate cis-Cyfluthrin_isomer2 0.007261506514689489 6 +Fenamidone cis-Cyfluthrin_isomer2 0.013560322081058994 12 +Perylene trans-Cyfluthrin_Isomer2 0.0057284317883735565 1 +Phenanthrene trans-Cyfluthrin_Isomer2 0.0009152135399725158 1 +Anthracene trans-Cyfluthrin_Isomer2 0.0011121535655823926 1 +Acenaphthene trans-Cyfluthrin_Isomer2 0.00019766235664414814 1 +Fluoranthene trans-Cyfluthrin_Isomer2 0.0008020282047574759 1 +Pyrene trans-Cyfluthrin_Isomer2 0.0008425074951576481 1 +para-Terphenyl trans-Cyfluthrin_Isomer2 0.0022153615967675884 2 +Benzo[b]naphtho[2,1-d]thiophene trans-Cyfluthrin_Isomer2 0.0016989640305752015 1 +Benzofluoranthene trans-Cyfluthrin_Isomer2 0.007634945528995187 1 +Benzo(k)fluoranthene trans-Cyfluthrin_Isomer2 0.0045282892377611645 1 +Dicofol trans-Cyfluthrin_Isomer2 0.0006042208870608913 1 +4-Methylbenzophenone trans-Cyfluthrin_Isomer2 0.000979051677615082 1 +2,4,6-Tribromophenol trans-Cyfluthrin_Isomer2 0.0003460628759717886 1 +2,6-Dichloro-4-nitroaniline trans-Cyfluthrin_Isomer2 0.00125202945793276 2 +1-Methylphenanthrene trans-Cyfluthrin_Isomer2 0.000210299304749085 1 +Triclosan trans-Cyfluthrin_Isomer2 0.002993307844591993 3 +Drometrizole trans-Cyfluthrin_Isomer2 0.00833499984873347 2 +Enzacamene trans-Cyfluthrin_Isomer2 0.011907368942191063 13 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol trans-Cyfluthrin_Isomer2 0.019284132054496375 11 +Octrizole trans-Cyfluthrin_Isomer2 0.018488175920757015 5 +1,2,7,9-Tetrachlorodibenzofuran trans-Cyfluthrin_Isomer2 0.0007986290986987625 1 +2,4,6-Trichlorobiphenyl trans-Cyfluthrin_Isomer2 0.004456202297773032 4 +beta-Hexachlorocyclohexane trans-Cyfluthrin_Isomer2 0.015028584488675521 6 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane trans-Cyfluthrin_Isomer2 0.004002864823059021 6 +Lindane trans-Cyfluthrin_Isomer2 0.00482967219010524 6 +delta-Hexachlorocyclohexane trans-Cyfluthrin_Isomer2 0.0033256398037457284 5 +epsilon-Hexachlorocyclohexane trans-Cyfluthrin_Isomer2 0.003223025199908355 5 +Pentachlorobenzene trans-Cyfluthrin_Isomer2 0.002404315502196167 1 +2,4'-Dichlorodiphenyldichloroethylene trans-Cyfluthrin_Isomer2 0.0011562642251994628 4 +2,4'-Dichlorodiphenyldichloroethane trans-Cyfluthrin_Isomer2 0.0036316998623170246 8 +2,4'-Dichlorodiphenyltrichloroethane trans-Cyfluthrin_Isomer2 0.0011412833242307266 2 +1,2,7,9-Tetrachlorodibenzo-p-dioxin trans-Cyfluthrin_Isomer2 0.0014703361585723359 1 +2,4,4'-Trichlorobiphenyl trans-Cyfluthrin_Isomer2 0.004295429786916825 5 +2,2',4,5,5'-Pentachlorobiphenyl trans-Cyfluthrin_Isomer2 0.00012467903865016918 1 +2,2',4,4',5,5'-Hexachlorobiphenyl trans-Cyfluthrin_Isomer2 0.0007722778329138658 2 +2,2',5,5'-Tetrachlorobiphenyl trans-Cyfluthrin_Isomer2 0.0007032371569770416 3 +2,3',4,6-Tetrachlorobiphenyl trans-Cyfluthrin_Isomer2 0.0005748551931079619 2 +2,3',5',6-Tetrachlorobiphenyl trans-Cyfluthrin_Isomer2 0.0003801039424022657 1 +2,3,3',4,5,6-Hexachlorobiphenyl trans-Cyfluthrin_Isomer2 0.0003248798759879069 2 +cis-Prallethrin trans-Cyfluthrin_Isomer2 0.0013587727046320513 4 +trans-Prallethrin trans-Cyfluthrin_Isomer2 0.04684630597210184 11 +cis-Resmethrin trans-Cyfluthrin_Isomer2 0.020447594571578555 15 +trans-Resmethrin trans-Cyfluthrin_Isomer2 0.00034187486885096035 2 +cis-Tetramethrin trans-Cyfluthrin_Isomer2 0.016658813092193626 9 +trans-Tetramethrin trans-Cyfluthrin_Isomer2 0.017918024196362032 8 +Bifenthrin trans-Cyfluthrin_Isomer2 0.010356294439350579 6 +Fenpropathrin trans-Cyfluthrin_Isomer2 0.027533459158149903 9 +cis-Phenothrin trans-Cyfluthrin_Isomer2 0.00010295104276116972 1 +cis-Cyphenothrin trans-Cyfluthrin_Isomer2 0.1418605769240884 19 +Flucythrinate_isomer1 trans-Cyfluthrin_Isomer2 0.024730772499088966 21 +Flucythrinate_isomer2 trans-Cyfluthrin_Isomer2 0.015890973924154436 17 +cis-Fenvalerate trans-Cyfluthrin_Isomer2 0.04981204053756007 22 +trans-Fenvalerate trans-Cyfluthrin_Isomer2 0.055415214061762946 27 +Deltamethrin trans-Cyfluthrin_Isomer2 0.0682798425494421 40 +Chlorpyrifos oxon trans-Cyfluthrin_Isomer2 0.003169787452203965 4 +lambda-Cyhalothrin trans-Cyfluthrin_Isomer2 0.020044489469728224 16 +Tefluthrin trans-Cyfluthrin_Isomer2 0.05138087988859834 12 +Transfluthrin trans-Cyfluthrin_Isomer2 0.01609180399012622 12 +cis-Permethrin trans-Cyfluthrin_Isomer2 0.06598064349199134 9 +trans-Permethrin trans-Cyfluthrin_Isomer2 0.07409325196128927 11 +cis-Allethrin trans-Cyfluthrin_Isomer2 0.013066068596151758 2 +trans-Allethrin trans-Cyfluthrin_Isomer2 0.11355789834276933 9 +cis-Cypermethrin_isomer1 trans-Cyfluthrin_Isomer2 0.04038332281460292 29 +trans-Cypermethrin_isomer1 trans-Cyfluthrin_Isomer2 0.052177680214801424 26 +cis-Cypermethrin_isomer2 trans-Cyfluthrin_Isomer2 0.053864187552201966 34 +trans-Cypermethrin_isomer2 trans-Cyfluthrin_Isomer2 0.07479144005129584 45 +cis-Cyfluthrin_isomer1 trans-Cyfluthrin_Isomer2 0.05006241437606306 24 +trans-Cyfluthrin_isomer1 trans-Cyfluthrin_Isomer2 0.05390250680229035 30 +cis-Cyfluthrin_isomer2 trans-Cyfluthrin_Isomer2 0.04510981963196916 29 +trans-Cyfluthrin_Isomer2 trans-Cyfluthrin_Isomer2 1.0 102 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin trans-Cyfluthrin_Isomer2 0.0008218282353834337 3 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin trans-Cyfluthrin_Isomer2 0.0002369931366283095 2 +Estragole trans-Cyfluthrin_Isomer2 0.0027931430271667984 4 +Benzyl benzoate trans-Cyfluthrin_Isomer2 0.0006011090253625821 2 +Benzyl cinnamate trans-Cyfluthrin_Isomer2 0.004483552901167823 5 +Camphor trans-Cyfluthrin_Isomer2 0.006158105819397014 4 +Eucalyptol trans-Cyfluthrin_Isomer2 0.004150646348184239 6 +Coumarin trans-Cyfluthrin_Isomer2 0.00014194106651877533 1 +Limonene trans-Cyfluthrin_Isomer2 0.0036700469861672986 2 +Isomethyl-alpha-ionone trans-Cyfluthrin_Isomer2 0.01566965523740245 4 +delta-Iraldeine trans-Cyfluthrin_Isomer2 0.016547727933475524 7 +Safrole trans-Cyfluthrin_Isomer2 0.0020403919393158134 3 +Cashmeran trans-Cyfluthrin_Isomer2 0.008275359796901664 10 +Celestolide trans-Cyfluthrin_Isomer2 0.011611471103683147 6 +Phantolide trans-Cyfluthrin_Isomer2 0.007453065698396423 7 +Iprovalicarb isomer 2 trans-Cyfluthrin_Isomer2 0.001585013858550795 1 +Propham trans-Cyfluthrin_Isomer2 0.0065012055263816045 3 +Propoxur trans-Cyfluthrin_Isomer2 0.0016822518341005415 1 +Thiobencarb trans-Cyfluthrin_Isomer2 0.00016656479548227398 1 +Isoprocarb trans-Cyfluthrin_Isomer2 0.002455239429859913 2 +Linuron trans-Cyfluthrin_Isomer2 0.009641236628492419 7 +Metobromuron trans-Cyfluthrin_Isomer2 0.010632031996992088 4 +Monolinuron trans-Cyfluthrin_Isomer2 0.015199451421259842 6 +Pirimicarb trans-Cyfluthrin_Isomer2 0.004071313128892921 4 +Benalaxyl trans-Cyfluthrin_Isomer2 0.0029851373392987264 3 +Benzoximate trans-Cyfluthrin_Isomer2 0.03712867401059896 8 +Boscalid trans-Cyfluthrin_Isomer2 0.10624362004600992 8 +Butafenacil trans-Cyfluthrin_Isomer2 0.002965232890159789 3 +Myclobutanil trans-Cyfluthrin_Isomer2 0.007080838423572243 10 +Oxadixyl trans-Cyfluthrin_Isomer2 0.03146078786624524 6 +Picoxystrobin trans-Cyfluthrin_Isomer2 0.17058233412716656 21 +Piperonyl butoxide trans-Cyfluthrin_Isomer2 0.025247060247147478 8 +Terbumeton trans-Cyfluthrin_Isomer2 0.007835385354702 6 +Rotenone trans-Cyfluthrin_Isomer2 0.08097112950004505 18 +Enilconazole trans-Cyfluthrin_Isomer2 0.007016072933197281 4 +Acibenzolar-S-methyl trans-Cyfluthrin_Isomer2 0.0013558067554652583 3 +Bupirimate trans-Cyfluthrin_Isomer2 0.01363486486264033 9 +Buprofezin trans-Cyfluthrin_Isomer2 0.056379104540522106 19 +Carboxin trans-Cyfluthrin_Isomer2 0.001305985629147412 4 +Ethofumesate trans-Cyfluthrin_Isomer2 0.0010150525477232038 4 +Fenamidone trans-Cyfluthrin_Isomer2 0.012723588396856826 11 +Perylene 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.35713628898895355 2 +Phenanthrene 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.3078456928786904 4 +Anthracene 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.32217778463769564 4 +Acenaphthene 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.21540071873115538 2 +Fluoranthene 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.3462464409839881 2 +Pyrene 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.33532105935713186 2 +para-Terphenyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.26808111989800976 2 +Benzo[b]naphtho[2,1-d]thiophene 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.29226030712039286 8 +2,3-Benzofluorene 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.07061353935065755 2 +Benzofluoranthene 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.3373907641561572 1 +Benzo(k)fluoranthene 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.34948894433779115 2 +Indeno[1,2,3-cd]pyrene 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.3043586482249086 3 +Dibenzanthracene 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.3008604992737828 2 +Benzophenone 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.023057630203106614 2 +4-Methylbenzophenone 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.007030907391875099 4 +2,4,6-Tribromophenol 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.0010331134229019897 3 +2,6-Dichloro-4-nitroaniline 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.0076627523356734 9 +1-Methylphenanthrene 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.13999589515766786 2 +Triclosan 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.07056173720850335 17 +Drometrizole 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.024241921238725754 4 +Enzacamene 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.009550340054527822 8 +1,2,7,9-Tetrachlorodibenzofuran 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.33246608109606446 18 +2,2',3,4,5,5',6-Heptachlorobiphenyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.07049335012357077 28 +2,4,6-Trichlorobiphenyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.040993061247242876 13 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.056821615879514016 25 +Mirex 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.005812069727455969 8 +beta-Hexachlorocyclohexane 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.00415725835768884 3 +Pentachlorobenzene 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.08041278670337282 13 +Hexachlorobenzene 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.07609619232569965 9 +2,4'-Dichlorodiphenyldichloroethylene 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.03339073064906708 13 +2,4'-Dichlorodiphenyldichloroethane 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.05633869987590883 13 +2,4'-Dichlorodiphenyltrichloroethane 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.009561861464259776 11 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.3868935163639903 21 +2,4,4'-Trichlorobiphenyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.0305475773577963 10 +2,2',4,5,5'-Pentachlorobiphenyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.06689970121855683 17 +2,3',4,4',5-Pentachlorobiphenyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.03517353654388164 13 +2,2',3,4,4',5'-Hexachlorobiphenyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.061669872535823615 23 +2,2',4,4',5,5'-Hexachlorobiphenyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.02505382806957085 23 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.07253467161555568 37 +2,2',5,5'-Tetrachlorobiphenyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.07462912254091043 14 +2,3',4,6-Tetrachlorobiphenyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.03735099391664553 13 +2,3',5',6-Tetrachlorobiphenyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.04667868122047747 12 +2,2',3,4',5-Pentachlorobiphenyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.07647763411080956 16 +2,3,3',4,5-Pentachlorobiphenyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.0377613253418513 12 +3,3',4,5,5'-Pentachlorobiphenyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.035240647662392315 13 +2,3',4,4',5',6-Hexachlorobiphenyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.04663850347413299 25 +2,3,3',4,5,6-Hexachlorobiphenyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.04435076533361267 23 +2,3,3',4',5',6-Hexachlorobiphenyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.04475719591989892 25 +2,3,3',4',5,6-Hexachlorobiphenyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.03106024907262832 16 +2,3,3',4',5,5',6-Heptachlorobiphenyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.049076934209698615 34 +cis-Prallethrin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.033080734203067105 13 +trans-Prallethrin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.010505713463362515 5 +cis-Resmethrin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.0007075549559427615 1 +trans-Resmethrin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.019908021958920937 9 +cis-Tetramethrin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.023170626916399335 6 +trans-Tetramethrin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.026259410755151466 4 +Fenpropathrin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.0007779203115539004 1 +cis-Phenothrin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.014561731522190311 11 +trans-Phenothrin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.012934865416991442 10 +Deltamethrin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.0017413718567963015 4 +Chlorpyrifos oxon 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.037133687686658895 19 +Transfluthrin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.005331692580455591 3 +cis-Permethrin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.0070109756476131055 5 +trans-Permethrin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.0073070523245374035 5 +cis-Allethrin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.018561494202323243 10 +trans-Allethrin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.011788374129214742 8 +cis-Cypermethrin_isomer1 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.005227607498634747 9 +trans-Cypermethrin_isomer1 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.007639917052666798 7 +cis-Cypermethrin_isomer2 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.00457778529861721 9 +trans-Cypermethrin_isomer2 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.008655893296413131 11 +cis-Cyfluthrin_isomer1 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.04587905717248345 5 +trans-Cyfluthrin_isomer1 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.04120569807930349 3 +cis-Cyfluthrin_isomer2 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.006913857077271984 1 +trans-Cyfluthrin_Isomer2 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.0008218282353834337 3 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 1.0 82 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.8675042695986278 49 +Estragole 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.06969744509526632 6 +Benzyl benzoate 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.0003434904781363489 1 +Benzyl cinnamate 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.007464567951620101 4 +Camphor 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.03620515461713775 4 +Eucalyptol 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.12821643645050124 5 +Coumarin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.004351745209231564 3 +Limonene 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.002534926685280242 2 +Isomethyl-alpha-ionone 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.0018425595462554095 2 +delta-Iraldeine 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.0004654580603716261 2 +Safrole 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.05233527467847245 6 +Cashmeran 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.024557179728475733 7 +Celestolide 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.00041221298296885997 1 +Phantolide 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.005672245258511497 3 +Iprovalicarb isomer 2 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.009115505429007319 6 +Propham 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.018453613522648384 3 +Propoxur 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.00019829937533264724 1 +Pyraclostrobin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.00010197346559943426 1 +Thiobencarb 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.005841860314191904 4 +Isoprocarb 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.004127686574085871 4 +Linuron 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.08835573997383238 15 +Metobromuron 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.05728050638525074 6 +Monolinuron 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.07313484543776518 11 +Benalaxyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.009671189100580535 3 +Benzoximate 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.006984621345711361 4 +Boscalid 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.014814933772277683 5 +Oxadixyl 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.00017884747635436152 1 +Picoxystrobin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.0304238790904061 6 +Terbumeton 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.001553680121440443 3 +Rotenone 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.0006281384809134195 3 +Enilconazole 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.010073812974123507 9 +Bupirimate 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.012032231218809314 3 +Buprofezin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.0010618340870860638 2 +Carboxin 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.0027330265356946366 2 +Ethofumesate 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.008162864613404874 3 +Fenamidone 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 0.0014932550806373572 2 +Perylene 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.6004738760543434 4 +Phenanthrene 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.4893991318739243 6 +Anthracene 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.5090290644035408 6 +Acenaphthene 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.3561244857685353 5 +Fluoranthene 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.5610970984892656 4 +Pyrene 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.5452884458309974 4 +para-Terphenyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.5077238491861176 4 +Benzo[b]naphtho[2,1-d]thiophene 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.43475733358338764 7 +2,3-Benzofluorene 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.12126645614408274 4 +Benzofluoranthene 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.5183088717983919 2 +Benzo(k)fluoranthene 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.5928069546592318 4 +Indeno[1,2,3-cd]pyrene 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.5238619570008933 5 +Dibenzanthracene 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.5396603811737175 4 +Benzophenone 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.03576124722204049 2 +4-Methylbenzophenone 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.005066700148817987 3 +2,4,6-Tribromophenol 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.004526226422486214 8 +2,6-Dichloro-4-nitroaniline 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.0065954876485367535 10 +1-Methylphenanthrene 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.24240399668235427 4 +Triclosan 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.06657999437666465 19 +Drometrizole 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.02545320781084804 4 +Enzacamene 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.003971484411813658 6 +1,2,7,9-Tetrachlorodibenzofuran 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.18665359484999702 15 +2,2',3,4,5,5',6-Heptachlorobiphenyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.0477057685468839 34 +2,4,6-Trichlorobiphenyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.030408367308178353 12 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.06746613451140089 38 +Mirex 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.02142149584974068 13 +Pentachlorobenzene 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.07110336505491692 14 +Hexachlorobenzene 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.03767910784656636 11 +2,4'-Dichlorodiphenyldichloroethylene 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.030245184309627166 9 +2,4'-Dichlorodiphenyldichloroethane 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.06625563425324443 13 +2,4'-Dichlorodiphenyltrichloroethane 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.015396936031453734 12 +1,2,7,9-Tetrachlorodibenzo-p-dioxin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.21501365557792362 22 +2,4,4'-Trichlorobiphenyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.024413808367954034 10 +2,2',4,5,5'-Pentachlorobiphenyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.04949901377400534 20 +2,3',4,4',5-Pentachlorobiphenyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.04090533415224805 15 +2,2',3,4,4',5'-Hexachlorobiphenyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.07320290281702402 27 +2,2',4,4',5,5'-Hexachlorobiphenyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.07259426297081495 31 +2,2',3,4,4',5,5'-Heptachlorobiphenyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.06495039281321137 45 +2,2',5,5'-Tetrachlorobiphenyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.04867744180824613 14 +2,3',4,6-Tetrachlorobiphenyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.03391024813090513 13 +2,3',5',6-Tetrachlorobiphenyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.038279948011862706 12 +2,2',3,4',5-Pentachlorobiphenyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.055580812026557104 22 +2,3,3',4,5-Pentachlorobiphenyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.03958395513666824 15 +3,3',4,5,5'-Pentachlorobiphenyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.04172808047114822 15 +2,3',4,4',5',6-Hexachlorobiphenyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.07063830099739724 30 +2,3,3',4,5,6-Hexachlorobiphenyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.06802423009532912 32 +2,3,3',4',5',6-Hexachlorobiphenyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.06864908363137463 30 +2,3,3',4',5,6-Hexachlorobiphenyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.044798286026214995 20 +2,3,3',4',5,5',6-Heptachlorobiphenyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.04474656661838183 42 +cis-Prallethrin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.02138550639731253 8 +trans-Prallethrin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.0028467821723110616 4 +cis-Resmethrin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.0002216785845048378 1 +trans-Resmethrin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.015508469685591707 11 +cis-Tetramethrin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.023507345894610412 7 +trans-Tetramethrin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.020948622220987253 3 +Fenpropathrin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.00024372421120711008 1 +cis-Phenothrin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.006605648759194206 12 +trans-Phenothrin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.0050928365384200315 9 +Deltamethrin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.0009451531538015123 4 +Chlorpyrifos oxon 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.05589526538908995 23 +Transfluthrin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.010473476564025088 4 +cis-Allethrin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.002752012711103064 7 +trans-Allethrin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.0029979805754820573 4 +cis-Cypermethrin_isomer1 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.00045891853050100646 4 +trans-Cypermethrin_isomer1 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.0002767954146543584 3 +cis-Cypermethrin_isomer2 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.0019970249719945977 8 +trans-Cypermethrin_isomer2 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.004823454425853219 10 +cis-Cyfluthrin_isomer2 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.010706464078040564 2 +trans-Cyfluthrin_Isomer2 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.0002369931366283095 2 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.8675042695986278 49 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 1.0 106 +Estragole 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.061590185984575004 4 +Benzyl benzoate 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.00014171545095188642 1 +Benzyl cinnamate 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.003262681508021608 4 +Camphor 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.011265975980535867 3 +Eucalyptol 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.057372697352236955 4 +Coumarin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.0003830957909620951 2 +Limonene 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.001906002155352435 2 +Isomethyl-alpha-ionone 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.000727551602869824 1 +delta-Iraldeine 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.0002580350226233829 2 +Safrole 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.033360691942959285 5 +Cashmeran 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.009165219373309861 5 +Phantolide 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.0011980031015474811 1 +Iprovalicarb isomer 2 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.005166523195326205 4 +Propham 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.006334299939544428 3 +Pyraclostrobin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.00012095022555101086 1 +Thiobencarb 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.002176489838322298 4 +Isoprocarb 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.0014810394684623687 2 +Linuron 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.046706192017792594 17 +Metobromuron 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.024773924964690643 9 +Monolinuron 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.0363576374983543 13 +Benalaxyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.004583193350796727 3 +Benzoximate 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.0039830029746825805 2 +Boscalid 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.0077230463940802675 5 +Oxadixyl 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.00802400935793164 2 +Picoxystrobin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.022950068293858865 5 +Terbumeton 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.00014866576475458385 1 +Rotenone 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.002084805752517195 4 +Enilconazole 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.007838925833408134 7 +Bupirimate 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.0025098965498823495 1 +Buprofezin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.00018202787782330818 1 +Carboxin 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.0018712398604648658 2 +Ethofumesate 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.0027788573537559235 1 +Fenamidone 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin 0.007463259062288398 4 +Perylene Estragole 0.1274354945159494 3 +Phenanthrene Estragole 0.28560499224390545 3 +Anthracene Estragole 0.2692668195491772 4 +Acenaphthene Estragole 0.5902898198291777 2 +Fluoranthene Estragole 0.30542884395682834 2 +Pyrene Estragole 0.3354831298071579 1 +para-Terphenyl Estragole 0.31514837168960846 8 +Benzo[b]naphtho[2,1-d]thiophene Estragole 0.3817050271825772 10 +2,3-Benzofluorene Estragole 0.6573348069154292 4 +Benzofluoranthene Estragole 0.03009698662331253 4 +Benzo(k)fluoranthene Estragole 0.13023807237796825 4 +Indeno[1,2,3-cd]pyrene Estragole 0.1659372712237456 1 +Dibenzanthracene Estragole 0.09721314231717013 4 +Benzophenone Estragole 0.3058771997362749 6 +4-Methylbenzophenone Estragole 0.08983267238561103 9 +2,4,6-Tribromophenol Estragole 0.007652663038239494 1 +2,6-Dichloro-4-nitroaniline Estragole 0.05540582767889905 10 +1-Methylphenanthrene Estragole 0.6039565614236004 8 +Triclosan Estragole 0.0607080317891578 2 +Drometrizole Estragole 0.5038740221337515 10 +Enzacamene Estragole 0.17535858389750497 23 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Estragole 0.1334221384771872 8 +Octrizole Estragole 0.17426935219363457 4 +1,2,7,9-Tetrachlorodibenzofuran Estragole 0.02169677139199497 3 +2,2',3,4,5,5',6-Heptachlorobiphenyl Estragole 0.19678368419463088 6 +2,4,6-Trichlorobiphenyl Estragole 0.035106511898456455 5 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Estragole 0.04311864653920811 6 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Estragole 0.00033900973952177035 1 +Lindane Estragole 0.00042663643184484286 1 +delta-Hexachlorocyclohexane Estragole 0.0004496677134430681 1 +epsilon-Hexachlorocyclohexane Estragole 0.0004045318020243896 1 +Pentachlorobenzene Estragole 0.22492191585198343 6 +Hexachlorobenzene Estragole 0.2816264496832031 4 +2,4'-Dichlorodiphenyldichloroethylene Estragole 0.016550847055602343 2 +2,4'-Dichlorodiphenyldichloroethane Estragole 0.00010686292633445415 1 +2,4'-Dichlorodiphenyltrichloroethane Estragole 0.00018908101574454427 1 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Estragole 0.101953911963527 4 +2,4,4'-Trichlorobiphenyl Estragole 0.009184530319275795 1 +2,2',4,5,5'-Pentachlorobiphenyl Estragole 0.13016331545599624 5 +2,3',4,4',5-Pentachlorobiphenyl Estragole 0.008193672576698213 2 +2,2',3,4,4',5'-Hexachlorobiphenyl Estragole 0.10269885809881901 5 +2,2',4,4',5,5'-Hexachlorobiphenyl Estragole 0.04950556355527556 5 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Estragole 0.11923273736056167 6 +2,2',5,5'-Tetrachlorobiphenyl Estragole 0.13533567773045405 5 +2,3',4,6-Tetrachlorobiphenyl Estragole 0.03389042322507666 3 +2,3',5',6-Tetrachlorobiphenyl Estragole 0.05389864280461267 3 +2,2',3,4',5-Pentachlorobiphenyl Estragole 0.16266014868989426 5 +2,3,3',4,5-Pentachlorobiphenyl Estragole 0.010270043488002723 1 +3,3',4,5,5'-Pentachlorobiphenyl Estragole 0.0025911332351989565 1 +2,3',4,4',5',6-Hexachlorobiphenyl Estragole 0.044083628449331155 4 +2,3,3',4,5,6-Hexachlorobiphenyl Estragole 0.03075646633429548 5 +2,3,3',4',5',6-Hexachlorobiphenyl Estragole 0.03643049252258748 4 +2,3,3',4',5,6-Hexachlorobiphenyl Estragole 0.009696854894270624 2 +2,3,3',4',5,5',6-Heptachlorobiphenyl Estragole 0.03640356889093336 4 +trans-Prallethrin Estragole 0.002127049413862437 3 +cis-Resmethrin Estragole 0.0005396116797134583 1 +trans-Resmethrin Estragole 0.00012762274829160439 1 +cis-Tetramethrin Estragole 0.002025983271315934 2 +Fenpropathrin Estragole 0.006581196610616871 3 +Deltamethrin Estragole 0.005216282156917273 5 +Chlorpyrifos oxon Estragole 0.004333579390288365 4 +Transfluthrin Estragole 0.019568910415366937 3 +cis-Allethrin Estragole 0.0006807641208460909 1 +trans-Allethrin Estragole 0.0005174405249266227 2 +cis-Cypermethrin_isomer2 Estragole 0.0006960669997992593 2 +trans-Cypermethrin_isomer2 Estragole 0.0020005520630751814 4 +cis-Cyfluthrin_isomer1 Estragole 0.0003721822384763184 2 +cis-Cyfluthrin_isomer2 Estragole 0.004394783483099114 4 +trans-Cyfluthrin_Isomer2 Estragole 0.0027931430271667984 4 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Estragole 0.06969744509526632 6 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Estragole 0.061590185984575004 4 +Estragole Estragole 1.0 27 +Benzyl benzoate Estragole 0.025538418421461276 4 +Benzyl cinnamate Estragole 0.057527385507322594 6 +Camphor Estragole 0.40050229469228343 14 +Eucalyptol Estragole 0.1685514689423342 17 +Coumarin Estragole 0.17301995785953123 4 +Limonene Estragole 0.4044458925628895 16 +Isomethyl-alpha-ionone Estragole 0.16361540906657548 7 +delta-Iraldeine Estragole 0.028557191191956727 12 +Safrole Estragole 0.5499282370958044 15 +Cashmeran Estragole 0.2830354957610079 19 +Celestolide Estragole 0.18119902011139116 9 +Phantolide Estragole 0.17794653016188336 11 +Propham Estragole 0.02119445084130981 4 +Propoxur Estragole 0.039846256298910476 4 +Thiobencarb Estragole 0.029613826497610515 3 +Isoprocarb Estragole 0.059022956262036325 8 +Linuron Estragole 0.017925536945550394 8 +Metobromuron Estragole 0.011701742060946402 6 +Monolinuron Estragole 0.0033381013917487073 2 +Pirimicarb Estragole 0.028565421918861463 3 +Benalaxyl Estragole 0.007853956177196432 3 +Boscalid Estragole 0.014587021318553668 3 +Myclobutanil Estragole 0.030841359783548555 5 +Oxadixyl Estragole 0.019659736003692137 3 +Picoxystrobin Estragole 0.06239751474906481 2 +Terbumeton Estragole 0.1975667719653508 13 +Enilconazole Estragole 0.003361949692075206 2 +Acibenzolar-S-methyl Estragole 0.00034348138684641945 1 +Bupirimate Estragole 0.08714303215187369 4 +Buprofezin Estragole 0.03030136314390304 4 +Carboxin Estragole 0.00831638901819115 3 +Ethofumesate Estragole 0.0048181099895277975 1 +Fenamidone Estragole 0.1412047674540015 8 +para-Terphenyl Benzyl benzoate 0.003579270757676578 2 +Benzo[b]naphtho[2,1-d]thiophene Benzyl benzoate 0.08188946942656125 5 +2,3-Benzofluorene Benzyl benzoate 0.0044858758064082295 1 +Benzophenone Benzyl benzoate 0.020371889233062462 4 +4-Methylbenzophenone Benzyl benzoate 0.03909095251332548 4 +2,6-Dichloro-4-nitroaniline Benzyl benzoate 0.04314064798796677 4 +1-Methylphenanthrene Benzyl benzoate 0.00023952310072943773 1 +Drometrizole Benzyl benzoate 0.0253813652570225 6 +Enzacamene Benzyl benzoate 0.06640084948816362 15 +1,2,7,9-Tetrachlorodibenzofuran Benzyl benzoate 0.0010580259333000494 1 +2,4,6-Trichlorobiphenyl Benzyl benzoate 0.0012682294799322583 2 +beta-Hexachlorocyclohexane Benzyl benzoate 0.010180124890461084 4 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Benzyl benzoate 0.03471146256332136 6 +Lindane Benzyl benzoate 0.03681031919418442 7 +delta-Hexachlorocyclohexane Benzyl benzoate 0.0338116792934244 6 +epsilon-Hexachlorocyclohexane Benzyl benzoate 0.04155705405200201 6 +2,4'-Dichlorodiphenyldichloroethane Benzyl benzoate 0.017960900227330292 3 +2,4,4'-Trichlorobiphenyl Benzyl benzoate 0.0004844349645397291 1 +2,3',4,4',5-Pentachlorobiphenyl Benzyl benzoate 0.0005384750894438463 1 +2,2',3,4,4',5'-Hexachlorobiphenyl Benzyl benzoate 0.00019616311948038076 1 +2,2',4,4',5,5'-Hexachlorobiphenyl Benzyl benzoate 0.018630768924663473 2 +2,2',5,5'-Tetrachlorobiphenyl Benzyl benzoate 0.0002008400310938734 1 +2,3',5',6-Tetrachlorobiphenyl Benzyl benzoate 0.0002387426858543849 1 +2,3,3',4,5,6-Hexachlorobiphenyl Benzyl benzoate 0.0070274426367093815 1 +cis-Prallethrin Benzyl benzoate 0.005719636457352667 3 +trans-Prallethrin Benzyl benzoate 0.0047553076771636735 2 +trans-Resmethrin Benzyl benzoate 0.00020303789155360898 1 +cis-Tetramethrin Benzyl benzoate 0.0028042720985656474 3 +Fenpropathrin Benzyl benzoate 0.002878308744923155 1 +cis-Phenothrin Benzyl benzoate 0.0001361500807377192 1 +trans-Phenothrin Benzyl benzoate 0.00015211497223334677 1 +cis-Cyphenothrin Benzyl benzoate 0.0012012594463659133 1 +cis-Fenvalerate Benzyl benzoate 0.00017166234292211082 1 +Deltamethrin Benzyl benzoate 0.001069844020423667 2 +Chlorpyrifos oxon Benzyl benzoate 0.07526734055001803 5 +lambda-Cyhalothrin Benzyl benzoate 0.0029132334992115214 1 +Transfluthrin Benzyl benzoate 0.002556639285106625 1 +cis-Permethrin Benzyl benzoate 0.0004957415075768704 1 +trans-Permethrin Benzyl benzoate 0.0004057401592098752 1 +cis-Allethrin Benzyl benzoate 0.006297385548384457 2 +trans-Allethrin Benzyl benzoate 0.0012340671392359337 2 +cis-Cypermethrin_isomer1 Benzyl benzoate 0.000518143342820456 2 +trans-Cypermethrin_isomer1 Benzyl benzoate 0.00035152835469237425 1 +cis-Cypermethrin_isomer2 Benzyl benzoate 0.0029176544426268184 4 +trans-Cypermethrin_isomer2 Benzyl benzoate 0.0010927703324870638 2 +trans-Cyfluthrin_isomer1 Benzyl benzoate 0.0003845615185196657 1 +trans-Cyfluthrin_Isomer2 Benzyl benzoate 0.0006011090253625821 2 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Benzyl benzoate 0.0003434904781363489 1 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Benzyl benzoate 0.00014171545095188642 1 +Estragole Benzyl benzoate 0.025538418421461276 4 +Benzyl benzoate Benzyl benzoate 1.0 19 +Benzyl cinnamate Benzyl benzoate 0.5156456083781976 15 +Benzyl salicylate Benzyl benzoate 0.025534434752741305 2 +Camphor Benzyl benzoate 0.014814303536204047 4 +Eucalyptol Benzyl benzoate 0.03290688830393897 7 +Coumarin Benzyl benzoate 0.00018804389875327784 1 +Limonene Benzyl benzoate 0.08060522670607632 4 +delta-Iraldeine Benzyl benzoate 0.0019310377302942149 2 +Safrole Benzyl benzoate 0.004128196363972208 4 +Cashmeran Benzyl benzoate 0.012992930241527714 7 +Celestolide Benzyl benzoate 0.0003131094873878507 2 +Phantolide Benzyl benzoate 0.0021935441432074858 1 +Propham Benzyl benzoate 0.00043295532951578814 1 +Isoprocarb Benzyl benzoate 0.0007091132613572448 1 +Linuron Benzyl benzoate 0.081172800050816 8 +Metobromuron Benzyl benzoate 0.0015721567883624765 4 +Monolinuron Benzyl benzoate 0.006730879468682073 3 +Pirimicarb Benzyl benzoate 0.00458253827586321 1 +Benalaxyl Benzyl benzoate 0.04788150373556232 4 +Boscalid Benzyl benzoate 0.0015535765663039801 1 +Myclobutanil Benzyl benzoate 0.20317998923941138 9 +Oxadixyl Benzyl benzoate 0.02715056500430196 3 +Picoxystrobin Benzyl benzoate 0.0021030201372739797 3 +Terbumeton Benzyl benzoate 0.0011484851903641917 2 +Enilconazole Benzyl benzoate 0.2768448097404112 8 +Acibenzolar-S-methyl Benzyl benzoate 0.013564300480897833 2 +Bupirimate Benzyl benzoate 0.11176781714869997 4 +Buprofezin Benzyl benzoate 0.018308380986593067 3 +Carboxin Benzyl benzoate 0.008739485018691606 4 +Ethofumesate Benzyl benzoate 0.19986348315921174 5 +Fenamidone Benzyl benzoate 0.003501755080485208 3 +Phenanthrene Benzyl cinnamate 0.0022384718688130416 1 +Anthracene Benzyl cinnamate 0.0023993773533203004 1 +Acenaphthene Benzyl cinnamate 0.0006066495794362398 1 +para-Terphenyl Benzyl cinnamate 0.0020066180679928817 2 +Benzo[b]naphtho[2,1-d]thiophene Benzyl cinnamate 0.23906449841817182 5 +Benzophenone Benzyl cinnamate 0.0066721002114815495 3 +4-Methylbenzophenone Benzyl cinnamate 0.023917245329784755 4 +2,6-Dichloro-4-nitroaniline Benzyl cinnamate 0.1105082116018659 6 +Triclosan Benzyl cinnamate 0.0017936085201419464 2 +Drometrizole Benzyl cinnamate 0.09235215964851441 10 +Enzacamene Benzyl cinnamate 0.08847212248913404 26 +Octrizole Benzyl cinnamate 0.00020301989072542717 1 +1,2,7,9-Tetrachlorodibenzofuran Benzyl cinnamate 0.016431480353882092 3 +2,2',3,4,5,5',6-Heptachlorobiphenyl Benzyl cinnamate 0.0009030025319498322 1 +2,4,6-Trichlorobiphenyl Benzyl cinnamate 0.01307961580264265 6 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Benzyl cinnamate 0.00025062032554024527 1 +beta-Hexachlorocyclohexane Benzyl cinnamate 0.030336087661463704 13 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Benzyl cinnamate 0.04876585861853895 12 +Lindane Benzyl cinnamate 0.052818861929891534 13 +delta-Hexachlorocyclohexane Benzyl cinnamate 0.04509397502635373 11 +epsilon-Hexachlorocyclohexane Benzyl cinnamate 0.0539905256376643 11 +Pentachlorobenzene Benzyl cinnamate 0.0017896406744342629 1 +Hexachlorobenzene Benzyl cinnamate 0.0019381248885214453 1 +2,4'-Dichlorodiphenyldichloroethylene Benzyl cinnamate 0.0007410506314901752 2 +2,4'-Dichlorodiphenyldichloroethane Benzyl cinnamate 0.04939287877197562 8 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Benzyl cinnamate 0.014776084602451884 3 +2,4,4'-Trichlorobiphenyl Benzyl cinnamate 0.004240357040548474 3 +2,2',4,5,5'-Pentachlorobiphenyl Benzyl cinnamate 0.0012085908366448299 1 +2,2',3,4,4',5'-Hexachlorobiphenyl Benzyl cinnamate 0.0007122975877855243 1 +2,2',4,4',5,5'-Hexachlorobiphenyl Benzyl cinnamate 0.03489598752448985 2 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Benzyl cinnamate 0.0006618505531315114 1 +2,2',5,5'-Tetrachlorobiphenyl Benzyl cinnamate 0.0019800526919533192 1 +2,3',4,6-Tetrachlorobiphenyl Benzyl cinnamate 0.0004454620339514838 1 +2,3',5',6-Tetrachlorobiphenyl Benzyl cinnamate 0.0007758773030103196 1 +2,2',3,4',5-Pentachlorobiphenyl Benzyl cinnamate 0.0015785290851178318 1 +2,3,3',4,5-Pentachlorobiphenyl Benzyl cinnamate 0.0001465929769828378 1 +2,3',4,4',5',6-Hexachlorobiphenyl Benzyl cinnamate 0.00030606026765554696 1 +2,3,3',4,5,6-Hexachlorobiphenyl Benzyl cinnamate 0.003965155211963004 2 +2,3,3',4',5',6-Hexachlorobiphenyl Benzyl cinnamate 0.00024401640551521608 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl Benzyl cinnamate 0.00015387539525127668 1 +cis-Prallethrin Benzyl cinnamate 0.007546322764997453 4 +trans-Prallethrin Benzyl cinnamate 0.004251734690992669 7 +cis-Resmethrin Benzyl cinnamate 0.0004898785674080695 1 +cis-Tetramethrin Benzyl cinnamate 0.013086050699327424 4 +Fenpropathrin Benzyl cinnamate 0.007540954613612457 4 +cis-Phenothrin Benzyl cinnamate 0.004202991247126265 2 +trans-Phenothrin Benzyl cinnamate 0.0003109479367216927 1 +cis-Cyphenothrin Benzyl cinnamate 0.003516130012951746 3 +cis-Fenvalerate Benzyl cinnamate 0.0005468388084258168 1 +trans-Fenvalerate Benzyl cinnamate 0.0015197117715599017 2 +Deltamethrin Benzyl cinnamate 0.018469199403906057 10 +Chlorpyrifos oxon Benzyl cinnamate 0.06437236176125198 8 +lambda-Cyhalothrin Benzyl cinnamate 0.0038395227862731626 1 +Transfluthrin Benzyl cinnamate 0.012200370493712554 4 +cis-Allethrin Benzyl cinnamate 0.00937626525776722 2 +trans-Allethrin Benzyl cinnamate 0.005738654656113874 4 +cis-Cypermethrin_isomer1 Benzyl cinnamate 0.002745608247623484 3 +trans-Cypermethrin_isomer1 Benzyl cinnamate 0.0024796719894555745 3 +cis-Cypermethrin_isomer2 Benzyl cinnamate 0.007156939240799246 6 +trans-Cypermethrin_isomer2 Benzyl cinnamate 0.013564851386720755 8 +cis-Cyfluthrin_isomer1 Benzyl cinnamate 6.0121181944096734e-05 1 +trans-Cyfluthrin_isomer1 Benzyl cinnamate 0.00018172720195627998 1 +cis-Cyfluthrin_isomer2 Benzyl cinnamate 0.0015805911841243764 3 +trans-Cyfluthrin_Isomer2 Benzyl cinnamate 0.004483552901167823 5 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Benzyl cinnamate 0.007464567951620101 4 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Benzyl cinnamate 0.003262681508021608 4 +Estragole Benzyl cinnamate 0.057527385507322594 6 +Benzyl benzoate Benzyl cinnamate 0.5156456083781976 15 +Benzyl cinnamate Benzyl cinnamate 1.0 35 +Benzyl salicylate Benzyl cinnamate 0.01554892576989545 4 +Camphor Benzyl cinnamate 0.032051677744829275 7 +Eucalyptol Benzyl cinnamate 0.13611918534915526 10 +Coumarin Benzyl cinnamate 0.0015419940746979892 1 +Limonene Benzyl cinnamate 0.15465143334303 6 +Isomethyl-alpha-ionone Benzyl cinnamate 0.000988865403332131 2 +delta-Iraldeine Benzyl cinnamate 0.003610918305619735 3 +Safrole Benzyl cinnamate 0.03708244655480545 7 +Cashmeran Benzyl cinnamate 0.021110366642513177 12 +Celestolide Benzyl cinnamate 0.0030981039744838214 4 +Phantolide Benzyl cinnamate 0.009775340035052642 6 +Propham Benzyl cinnamate 0.013674301459502118 3 +Thiobencarb Benzyl cinnamate 0.0011064671695496082 2 +Isoprocarb Benzyl cinnamate 0.0036361969728325363 2 +Linuron Benzyl cinnamate 0.10510882437336186 19 +Metobromuron Benzyl cinnamate 0.027890722016884202 6 +Monolinuron Benzyl cinnamate 0.026145497420337296 7 +Pirimicarb Benzyl cinnamate 0.008922914331430566 2 +Benalaxyl Benzyl cinnamate 0.027074675225030504 7 +Benzoximate Benzyl cinnamate 0.09021353451917846 7 +Boscalid Benzyl cinnamate 0.002314378899068057 3 +Butafenacil Benzyl cinnamate 0.017711560198769367 1 +Myclobutanil Benzyl cinnamate 0.17125748408091868 17 +Oxadixyl Benzyl cinnamate 0.13976218586807077 11 +Picoxystrobin Benzyl cinnamate 0.004067079221027039 5 +Piperonyl butoxide Benzyl cinnamate 0.05836718889127993 5 +Terbumeton Benzyl cinnamate 0.0009598912491303935 4 +Enilconazole Benzyl cinnamate 0.19107355658780645 14 +Acibenzolar-S-methyl Benzyl cinnamate 0.007227009231899024 2 +Bupirimate Benzyl cinnamate 0.1335448307686227 8 +Buprofezin Benzyl cinnamate 0.031112759381277583 5 +Carboxin Benzyl cinnamate 0.021593394995713014 8 +Ethofumesate Benzyl cinnamate 0.1491782060681677 12 +Fenamidone Benzyl cinnamate 0.01046473315565069 5 +Perylene Benzyl salicylate 0.0025487592367612172 1 +Benzofluoranthene Benzyl salicylate 0.004667584043223059 1 +Benzo(k)fluoranthene Benzyl salicylate 0.0038453117121254985 1 +Indeno[1,2,3-cd]pyrene Benzyl salicylate 0.007630798425324507 2 +Dibenzanthracene Benzyl salicylate 0.0064433590644587405 1 +Benzophenone Benzyl salicylate 0.0002817939013208297 1 +4-Methylbenzophenone Benzyl salicylate 0.0009458242185579494 1 +2,6-Dichloro-4-nitroaniline Benzyl salicylate 0.0009800317872075259 1 +Triclosan Benzyl salicylate 0.00020473858297044326 1 +Drometrizole Benzyl salicylate 0.00042089983974289634 1 +Enzacamene Benzyl salicylate 0.05102550152613601 7 +1,2,7,9-Tetrachlorodibenzofuran Benzyl salicylate 0.0007183512323559557 1 +beta-Hexachlorocyclohexane Benzyl salicylate 0.010232215061157913 3 +Lindane Benzyl salicylate 0.0008696503894601101 1 +delta-Hexachlorocyclohexane Benzyl salicylate 0.0002718787910471686 1 +epsilon-Hexachlorocyclohexane Benzyl salicylate 0.0009338660987187079 1 +2,4'-Dichlorodiphenyldichloroethane Benzyl salicylate 0.08352749959265457 3 +2,4'-Dichlorodiphenyltrichloroethane Benzyl salicylate 0.00024376432395188392 2 +2,3,3',4,5,6-Hexachlorobiphenyl Benzyl salicylate 0.00020574273025823902 1 +cis-Prallethrin Benzyl salicylate 0.0002201768530370416 1 +trans-Prallethrin Benzyl salicylate 0.00038855460944371635 2 +Fenpropathrin Benzyl salicylate 0.0024053985171634006 2 +trans-Phenothrin Benzyl salicylate 0.0005870569830487445 1 +trans-Fenvalerate Benzyl salicylate 0.0028075014615824003 2 +Chlorpyrifos oxon Benzyl salicylate 0.14227278000514534 4 +Transfluthrin Benzyl salicylate 0.00023780333158582027 1 +trans-Allethrin Benzyl salicylate 0.0005813905513334882 1 +cis-Cypermethrin_isomer1 Benzyl salicylate 0.00011205350157213489 1 +trans-Cypermethrin_isomer1 Benzyl salicylate 0.017395896556888474 2 +cis-Cypermethrin_isomer2 Benzyl salicylate 0.00011459196236067942 1 +trans-Cypermethrin_isomer2 Benzyl salicylate 0.0005614972256018095 2 +cis-Cyfluthrin_isomer2 Benzyl salicylate 0.00011227066087380491 1 +Benzyl benzoate Benzyl salicylate 0.025534434752741305 2 +Benzyl cinnamate Benzyl salicylate 0.01554892576989545 4 +Benzyl salicylate Benzyl salicylate 1.0 7 +Eucalyptol Benzyl salicylate 0.0013853011561064477 1 +Cashmeran Benzyl salicylate 0.0008377103263969 2 +Celestolide Benzyl salicylate 0.00045558418971648317 2 +Phantolide Benzyl salicylate 0.00020560953768547426 1 +Thiobencarb Benzyl salicylate 0.002618086134726101 2 +Linuron Benzyl salicylate 0.033548264674501525 6 +Metobromuron Benzyl salicylate 0.0012843596878092055 1 +Monolinuron Benzyl salicylate 0.019363576654487097 3 +Benalaxyl Benzyl salicylate 0.003136895062755154 2 +Boscalid Benzyl salicylate 0.01330498810299286 3 +Myclobutanil Benzyl salicylate 0.09418240873849489 6 +Oxadixyl Benzyl salicylate 0.00018451368884523172 1 +Terbumeton Benzyl salicylate 0.0002572836149663077 1 +Enilconazole Benzyl salicylate 0.15433876956472178 3 +Acibenzolar-S-methyl Benzyl salicylate 0.00037728859411303534 1 +Bupirimate Benzyl salicylate 0.005621622450354493 4 +Ethofumesate Benzyl salicylate 0.02612806912539224 6 +Fenamidone Benzyl salicylate 0.0003965607968942006 1 +Acenaphthene Camphor 0.0006362453622643581 1 +para-Terphenyl Camphor 0.009103621415793496 1 +Benzo[b]naphtho[2,1-d]thiophene Camphor 0.07978669423808198 6 +Dibenzanthracene Camphor 0.002495762365793623 1 +Benzophenone Camphor 0.0011389209442002933 2 +4-Methylbenzophenone Camphor 0.03307824451325605 3 +2,6-Dichloro-4-nitroaniline Camphor 0.08172251636293043 5 +1-Methylphenanthrene Camphor 0.0005664624766282621 1 +Triclosan Camphor 0.003302259113583476 1 +Drometrizole Camphor 0.6322507697195877 8 +Enzacamene Camphor 0.2204344576968257 19 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Camphor 0.10218546988416104 6 +Octrizole Camphor 0.3872883416474404 4 +1,2,7,9-Tetrachlorodibenzofuran Camphor 0.08343754293340078 3 +2,2',3,4,5,5',6-Heptachlorobiphenyl Camphor 0.0005885493150670781 1 +2,4,6-Trichlorobiphenyl Camphor 0.0068988813640669605 2 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Camphor 0.0014415205951373601 1 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Camphor 0.004046357399418615 4 +Lindane Camphor 0.0052927143083904985 4 +delta-Hexachlorocyclohexane Camphor 0.005518790058459809 4 +epsilon-Hexachlorocyclohexane Camphor 0.004851950351130801 4 +Pentachlorobenzene Camphor 0.005570245395978594 1 +2,4'-Dichlorodiphenyldichloroethylene Camphor 0.004079468825978652 1 +2,4'-Dichlorodiphenyldichloroethane Camphor 0.00014742694535641715 1 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Camphor 0.10587519255401223 3 +2,4,4'-Trichlorobiphenyl Camphor 0.003930850483779289 1 +2,2',4,5,5'-Pentachlorobiphenyl Camphor 0.0022462667289476117 1 +2,3',4,4',5-Pentachlorobiphenyl Camphor 0.003104131518751829 1 +2,2',3,4,4',5'-Hexachlorobiphenyl Camphor 0.0022973644439990295 1 +2,2',4,4',5,5'-Hexachlorobiphenyl Camphor 0.03874254570256041 4 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Camphor 0.0017448006266173465 1 +2,2',5,5'-Tetrachlorobiphenyl Camphor 0.003063978855995587 1 +2,3',4,6-Tetrachlorobiphenyl Camphor 0.003980208021195393 1 +2,3',5',6-Tetrachlorobiphenyl Camphor 0.0035496328806856403 1 +2,2',3,4',5-Pentachlorobiphenyl Camphor 0.0026631891004685027 1 +2,3,3',4,5-Pentachlorobiphenyl Camphor 0.0030965233322804617 1 +3,3',4,5,5'-Pentachlorobiphenyl Camphor 0.0030112796532182555 1 +2,3',4,4',5',6-Hexachlorobiphenyl Camphor 0.0023418305723389567 1 +2,3,3',4,5,6-Hexachlorobiphenyl Camphor 0.0026768295799112964 1 +2,3,3',4',5',6-Hexachlorobiphenyl Camphor 0.0022873287391689447 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl Camphor 0.0009022896986470351 1 +trans-Prallethrin Camphor 0.0016166761350245743 3 +cis-Resmethrin Camphor 0.002541276054406618 1 +trans-Resmethrin Camphor 0.00019891992529800164 1 +cis-Tetramethrin Camphor 0.00029209017779100317 2 +Fenpropathrin Camphor 0.004196103106441936 3 +Deltamethrin Camphor 0.0153515043886044 6 +Chlorpyrifos oxon Camphor 0.0004039377913455153 1 +Transfluthrin Camphor 0.00013219397253318155 1 +cis-Allethrin Camphor 0.0006217448948139103 1 +trans-Allethrin Camphor 9.378579172497095e-05 1 +cis-Cypermethrin_isomer1 Camphor 7.002069019157023e-05 1 +trans-Cypermethrin_isomer1 Camphor 6.608724313260092e-05 1 +cis-Cypermethrin_isomer2 Camphor 0.0028116205436854104 3 +trans-Cypermethrin_isomer2 Camphor 0.0042421076959056735 3 +cis-Cyfluthrin_isomer1 Camphor 0.0006923737932676019 2 +cis-Cyfluthrin_isomer2 Camphor 0.005926319710424498 2 +trans-Cyfluthrin_Isomer2 Camphor 0.006158105819397014 4 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Camphor 0.03620515461713775 4 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Camphor 0.011265975980535867 3 +Estragole Camphor 0.40050229469228343 14 +Benzyl benzoate Camphor 0.014814303536204047 4 +Benzyl cinnamate Camphor 0.032051677744829275 7 +Camphor Camphor 1.0 19 +Eucalyptol Camphor 0.23246391291814936 17 +Coumarin Camphor 0.34209774003669774 4 +Limonene Camphor 0.5987164858034375 10 +Isomethyl-alpha-ionone Camphor 0.359838794693869 10 +delta-Iraldeine Camphor 0.026458213527753505 9 +Safrole Camphor 0.19683210738965515 11 +Cashmeran Camphor 0.2947750201183015 17 +Celestolide Camphor 0.2389211406307289 11 +Phantolide Camphor 0.2138084312700157 12 +Propham Camphor 0.06860444690345371 5 +Propoxur Camphor 0.07514534225879173 2 +Isoprocarb Camphor 0.086501172806786 7 +Linuron Camphor 0.07336538446123923 10 +Metobromuron Camphor 0.07484594524539298 9 +Monolinuron Camphor 0.03494961453834738 6 +Pirimicarb Camphor 0.11374264739332976 4 +Benalaxyl Camphor 0.02118717974581474 2 +Boscalid Camphor 0.0005985128473057187 1 +Myclobutanil Camphor 0.026989255139840403 4 +Oxadixyl Camphor 0.0023907574247689738 3 +Picoxystrobin Camphor 0.0015260302253765558 3 +Terbumeton Camphor 0.2953636827286846 10 +Enilconazole Camphor 0.007679692044956043 2 +Acibenzolar-S-methyl Camphor 0.0005353692247453231 1 +Bupirimate Camphor 0.07868451423587594 3 +Buprofezin Camphor 0.06572468606907257 5 +Carboxin Camphor 0.0001694241029121043 2 +Ethofumesate Camphor 0.0003202690777058269 1 +Fenamidone Camphor 0.20590013512001082 7 +Perylene Eucalyptol 0.0014044497521836833 1 +Phenanthrene Eucalyptol 0.0034148154612311833 1 +Anthracene Eucalyptol 0.010793886712320786 2 +Acenaphthene Eucalyptol 0.0004886753565018645 1 +Fluoranthene Eucalyptol 0.0018971366585618756 1 +Pyrene Eucalyptol 0.001565020822458037 1 +para-Terphenyl Eucalyptol 0.15572437045159315 6 +Benzo[b]naphtho[2,1-d]thiophene Eucalyptol 0.07798065307438311 8 +2,3-Benzofluorene Eucalyptol 0.009162233159775249 2 +Benzofluoranthene Eucalyptol 0.01523303378392369 2 +Benzo(k)fluoranthene Eucalyptol 0.002696537442822844 1 +Indeno[1,2,3-cd]pyrene Eucalyptol 0.0033438913959490304 2 +Dibenzanthracene Eucalyptol 0.002530635163215663 1 +Benzophenone Eucalyptol 0.06244559792134968 4 +4-Methylbenzophenone Eucalyptol 0.30755603820926647 6 +2,6-Dichloro-4-nitroaniline Eucalyptol 0.09465765321002464 8 +1-Methylphenanthrene Eucalyptol 0.013016664259561387 5 +Triclosan Eucalyptol 0.00945206204023371 1 +Drometrizole Eucalyptol 0.15933336428404382 10 +Enzacamene Eucalyptol 0.2576720702089164 27 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Eucalyptol 0.4829453567931205 6 +Octrizole Eucalyptol 0.08939250799934323 3 +1,2,7,9-Tetrachlorodibenzofuran Eucalyptol 0.3685418267923798 4 +2,2',3,4,5,5',6-Heptachlorobiphenyl Eucalyptol 0.031145536613949747 3 +2,4,6-Trichlorobiphenyl Eucalyptol 0.004851216121389935 2 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Eucalyptol 0.011531246368663171 2 +beta-Hexachlorocyclohexane Eucalyptol 0.0006986208693982762 3 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Eucalyptol 0.024022321734494624 5 +Lindane Eucalyptol 0.03252321654191833 5 +delta-Hexachlorocyclohexane Eucalyptol 0.03365130208426294 5 +epsilon-Hexachlorocyclohexane Eucalyptol 0.029944751617155718 5 +Pentachlorobenzene Eucalyptol 0.030788053316574332 2 +Hexachlorobenzene Eucalyptol 0.050171902804727914 2 +2,4'-Dichlorodiphenyldichloroethylene Eucalyptol 0.002372155333658704 1 +2,4'-Dichlorodiphenyldichloroethane Eucalyptol 0.006788230404504523 3 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Eucalyptol 0.2744330012375872 4 +2,4,4'-Trichlorobiphenyl Eucalyptol 0.0017766682708401104 1 +2,2',4,5,5'-Pentachlorobiphenyl Eucalyptol 0.021242064209790665 2 +2,3',4,4',5-Pentachlorobiphenyl Eucalyptol 0.0010122616231509646 1 +2,2',3,4,4',5'-Hexachlorobiphenyl Eucalyptol 0.017702236341128122 2 +2,2',4,4',5,5'-Hexachlorobiphenyl Eucalyptol 0.04572527642842376 3 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Eucalyptol 0.022466445239510684 3 +2,2',5,5'-Tetrachlorobiphenyl Eucalyptol 0.020467404444902 2 +2,3',4,6-Tetrachlorobiphenyl Eucalyptol 0.00457262721337809 1 +2,3',5',6-Tetrachlorobiphenyl Eucalyptol 0.007318608815431146 1 +2,2',3,4',5-Pentachlorobiphenyl Eucalyptol 0.025470555937760937 2 +2,3,3',4,5-Pentachlorobiphenyl Eucalyptol 0.0019866514422613693 1 +2,3',4,4',5',6-Hexachlorobiphenyl Eucalyptol 0.007478812381009165 2 +2,3,3',4,5,6-Hexachlorobiphenyl Eucalyptol 0.0049714559519479715 3 +2,3,3',4',5',6-Hexachlorobiphenyl Eucalyptol 0.006115697180732896 2 +2,3,3',4',5,6-Hexachlorobiphenyl Eucalyptol 0.0010621664195612913 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl Eucalyptol 0.007506838582616811 2 +cis-Prallethrin Eucalyptol 0.0014581453949726567 1 +trans-Prallethrin Eucalyptol 0.00312146112580816 4 +cis-Resmethrin Eucalyptol 0.0013451642398587971 2 +trans-Resmethrin Eucalyptol 0.00010139452406488146 1 +cis-Tetramethrin Eucalyptol 0.004229818171338263 4 +Fenpropathrin Eucalyptol 0.02510722015448569 5 +Deltamethrin Eucalyptol 0.014221867458701727 7 +Chlorpyrifos oxon Eucalyptol 0.008247101229764383 6 +Transfluthrin Eucalyptol 0.00039800881978734504 1 +cis-Allethrin Eucalyptol 0.0030967967172327625 1 +trans-Allethrin Eucalyptol 0.00025064060278982587 1 +cis-Cypermethrin_isomer1 Eucalyptol 0.0006633666405394738 1 +trans-Cypermethrin_isomer1 Eucalyptol 0.0005210741560658802 1 +cis-Cypermethrin_isomer2 Eucalyptol 0.0027515266467970263 3 +trans-Cypermethrin_isomer2 Eucalyptol 0.003586008897912118 3 +cis-Cyfluthrin_isomer1 Eucalyptol 0.0009665529730205312 1 +cis-Cyfluthrin_isomer2 Eucalyptol 0.0013469017496556932 2 +trans-Cyfluthrin_Isomer2 Eucalyptol 0.004150646348184239 6 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Eucalyptol 0.12821643645050124 5 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Eucalyptol 0.057372697352236955 4 +Estragole Eucalyptol 0.1685514689423342 17 +Benzyl benzoate Eucalyptol 0.03290688830393897 7 +Benzyl cinnamate Eucalyptol 0.13611918534915526 10 +Benzyl salicylate Eucalyptol 0.0013853011561064477 1 +Camphor Eucalyptol 0.23246391291814936 17 +Eucalyptol Eucalyptol 1.0 31 +Coumarin Eucalyptol 0.02012542012364447 4 +Limonene Eucalyptol 0.29507912716050205 14 +Isomethyl-alpha-ionone Eucalyptol 0.12222780752916068 11 +delta-Iraldeine Eucalyptol 0.0838757289878341 12 +Safrole Eucalyptol 0.11957819444230214 14 +Cashmeran Eucalyptol 0.5570188215200769 26 +Celestolide Eucalyptol 0.5023960253684195 11 +Phantolide Eucalyptol 0.5204399691999482 12 +Propham Eucalyptol 0.047058028388612394 5 +Propoxur Eucalyptol 0.009259155580603565 4 +Thiobencarb Eucalyptol 0.00407046551906628 1 +Isoprocarb Eucalyptol 0.02434080923296158 6 +Linuron Eucalyptol 0.17699836766677965 13 +Metobromuron Eucalyptol 0.18938849313357664 12 +Monolinuron Eucalyptol 0.1543074888611477 8 +Pirimicarb Eucalyptol 0.027570508816693935 4 +Benalaxyl Eucalyptol 0.011778712583081741 2 +Boscalid Eucalyptol 0.011019689271253644 3 +Myclobutanil Eucalyptol 0.03691861028286213 3 +Oxadixyl Eucalyptol 0.00399231825713734 2 +Picoxystrobin Eucalyptol 0.01470411091208844 4 +Terbumeton Eucalyptol 0.3574613537679075 13 +Enilconazole Eucalyptol 0.004019859024488739 2 +Acibenzolar-S-methyl Eucalyptol 0.0015460728685949446 5 +Bupirimate Eucalyptol 0.1193262509026703 3 +Buprofezin Eucalyptol 0.008498571152159585 5 +Carboxin Eucalyptol 0.0019311932452006702 3 +Ethofumesate Eucalyptol 0.0009642642186282878 1 +Fenamidone Eucalyptol 0.35784239189966305 8 +Perylene Coumarin 0.06516422811768255 1 +Phenanthrene Coumarin 0.16687800337764866 2 +Anthracene Coumarin 0.17018058175558717 2 +Acenaphthene Coumarin 0.02584283794587948 2 +Fluoranthene Coumarin 0.08802411463758482 1 +Pyrene Coumarin 0.07261446963482437 1 +para-Terphenyl Coumarin 0.24695402941626252 3 +Benzo[b]naphtho[2,1-d]thiophene Coumarin 0.0005359476108744434 1 +2,3-Benzofluorene Coumarin 0.024226151251113836 2 +Benzofluoranthene Coumarin 0.18727398525199623 2 +Benzo(k)fluoranthene Coumarin 0.12912122386995087 2 +Indeno[1,2,3-cd]pyrene Coumarin 0.07528579108565205 1 +Dibenzanthracene Coumarin 0.11741743469427213 1 +Benzophenone Coumarin 0.02509161558062278 2 +2,4,6-Tribromophenol Coumarin 0.0022132099386291434 1 +2,6-Dichloro-4-nitroaniline Coumarin 0.34542929919277615 3 +1-Methylphenanthrene Coumarin 0.05282965550189521 2 +Drometrizole Coumarin 0.3319669609845781 3 +Enzacamene Coumarin 0.11791424572959883 7 +Octrizole Coumarin 0.00017420808332439163 1 +1,2,7,9-Tetrachlorodibenzofuran Coumarin 0.0009100282773628593 1 +2,2',3,4,5,5',6-Heptachlorobiphenyl Coumarin 0.011884137502336732 2 +2,4,6-Trichlorobiphenyl Coumarin 0.00024203745708831475 1 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Coumarin 0.0010201124095701821 1 +2,4'-Dichlorodiphenyldichloroethane Coumarin 0.00017403997362824 1 +2,4'-Dichlorodiphenyltrichloroethane Coumarin 0.0001571270677947029 1 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Coumarin 0.007504527478081813 1 +2,4,4'-Trichlorobiphenyl Coumarin 0.0002064804686579243 1 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Coumarin 0.0070232867321935325 2 +trans-Prallethrin Coumarin 0.00034880452255593817 2 +cis-Tetramethrin Coumarin 0.0002795208346979548 1 +Deltamethrin Coumarin 0.004799617494424538 2 +Chlorpyrifos oxon Coumarin 0.06541442622614758 2 +cis-Cypermethrin_isomer1 Coumarin 0.00011270297032798115 1 +cis-Cypermethrin_isomer2 Coumarin 0.00025232941806486753 2 +trans-Cypermethrin_isomer2 Coumarin 0.013944471452496988 3 +cis-Cyfluthrin_isomer1 Coumarin 0.002421083169310287 1 +trans-Cyfluthrin_Isomer2 Coumarin 0.00014194106651877533 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Coumarin 0.004351745209231564 3 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Coumarin 0.0003830957909620951 2 +Estragole Coumarin 0.17301995785953123 4 +Benzyl benzoate Coumarin 0.00018804389875327784 1 +Benzyl cinnamate Coumarin 0.0015419940746979892 1 +Camphor Coumarin 0.34209774003669774 4 +Eucalyptol Coumarin 0.02012542012364447 4 +Coumarin Coumarin 1.0 8 +Limonene Coumarin 0.2332381759064995 4 +Isomethyl-alpha-ionone Coumarin 0.056925175162597486 4 +delta-Iraldeine Coumarin 0.032860132979711264 5 +Safrole Coumarin 0.06767263293955952 5 +Cashmeran Coumarin 0.06278424833168465 5 +Celestolide Coumarin 0.022416744444455898 2 +Phantolide Coumarin 0.07785858154212927 3 +Propham Coumarin 0.0003723931335647001 1 +Propoxur Coumarin 0.30209501609607653 3 +Isoprocarb Coumarin 0.004422717378034927 2 +Linuron Coumarin 0.01281145759743263 4 +Metobromuron Coumarin 0.000881045232078138 2 +Monolinuron Coumarin 0.0009306408109897881 1 +Pirimicarb Coumarin 0.01124426499569187 1 +Oxadixyl Coumarin 0.00013064353747668173 1 +Terbumeton Coumarin 0.2374250074307001 4 +Enilconazole Coumarin 0.00754411573339368 2 +Acibenzolar-S-methyl Coumarin 0.003301558804813864 1 +Buprofezin Coumarin 0.0874543725961517 5 +Carboxin Coumarin 0.00012897725386387557 1 +Fenamidone Coumarin 0.04127530460264906 3 +Perylene Limonene 0.00249747607765285 2 +Phenanthrene Limonene 0.005787114626351641 2 +Anthracene Limonene 0.01093670096409236 3 +Acenaphthene Limonene 0.0016202242666612187 2 +Fluoranthene Limonene 0.002693676833616449 1 +Pyrene Limonene 0.002222117375971353 1 +para-Terphenyl Limonene 0.06356370043482942 7 +Benzo[b]naphtho[2,1-d]thiophene Limonene 0.18769287276573177 5 +2,3-Benzofluorene Limonene 0.006912364451006439 3 +Benzofluoranthene Limonene 0.014281554138284778 3 +Benzo(k)fluoranthene Limonene 0.004320716656971214 2 +Indeno[1,2,3-cd]pyrene Limonene 0.002303864028429755 1 +Dibenzanthracene Limonene 0.0047012901948587866 2 +Benzophenone Limonene 0.009930108262664564 7 +4-Methylbenzophenone Limonene 0.09948257522786408 7 +2,4,6-Tribromophenol Limonene 0.0005098374779564526 1 +2,6-Dichloro-4-nitroaniline Limonene 0.05588256379251382 7 +1-Methylphenanthrene Limonene 0.016185528682241962 6 +Triclosan Limonene 0.002516406177492762 1 +Drometrizole Limonene 0.4002907724415139 8 +Enzacamene Limonene 0.24956013958993103 18 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Limonene 0.15972656645779465 5 +1,2,7,9-Tetrachlorodibenzofuran Limonene 0.00046676055048790573 1 +2,2',3,4,5,5',6-Heptachlorobiphenyl Limonene 0.03134317844497248 5 +2,4,6-Trichlorobiphenyl Limonene 0.0023762794925219887 3 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Limonene 0.010088183644133228 4 +beta-Hexachlorocyclohexane Limonene 0.00014625262378380698 1 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Limonene 0.0023401368826550593 2 +Lindane Limonene 0.0026862337982163104 2 +delta-Hexachlorocyclohexane Limonene 0.0028867440185146205 2 +epsilon-Hexachlorocyclohexane Limonene 0.002296806505824019 2 +Pentachlorobenzene Limonene 0.024295477027958496 3 +Hexachlorobenzene Limonene 0.04408374865328258 3 +2,4'-Dichlorodiphenyldichloroethylene Limonene 0.0014495683401846615 2 +2,4'-Dichlorodiphenyldichloroethane Limonene 0.0004836733796732545 2 +2,4'-Dichlorodiphenyltrichloroethane Limonene 0.0023336411394963234 2 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Limonene 0.007428299620503219 2 +2,4,4'-Trichlorobiphenyl Limonene 0.00047299932999454714 1 +2,2',4,5,5'-Pentachlorobiphenyl Limonene 0.016255266353638925 4 +2,3',4,4',5-Pentachlorobiphenyl Limonene 0.0002694926663508183 1 +2,2',3,4,4',5'-Hexachlorobiphenyl Limonene 0.01581473933834885 4 +2,2',4,4',5,5'-Hexachlorobiphenyl Limonene 0.12410274387160589 4 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Limonene 0.02203114739569096 5 +2,2',5,5'-Tetrachlorobiphenyl Limonene 0.013065675403132656 4 +2,3',4,6-Tetrachlorobiphenyl Limonene 0.0027717033690489007 2 +2,3',5',6-Tetrachlorobiphenyl Limonene 0.004594526261245356 2 +2,2',3,4',5-Pentachlorobiphenyl Limonene 0.02036089211877609 4 +2,3,3',4,5-Pentachlorobiphenyl Limonene 0.000528902787619431 1 +2,3',4,4',5',6-Hexachlorobiphenyl Limonene 0.006716224205659256 3 +2,3,3',4,5,6-Hexachlorobiphenyl Limonene 0.004574012715270384 4 +2,3,3',4',5',6-Hexachlorobiphenyl Limonene 0.005425801277913351 3 +2,3,3',4',5,6-Hexachlorobiphenyl Limonene 0.001085173929987277 2 +2,3,3',4',5,5',6-Heptachlorobiphenyl Limonene 0.007383322058394294 4 +cis-Prallethrin Limonene 0.00011102776667432498 1 +cis-Resmethrin Limonene 0.009553026804786426 4 +trans-Resmethrin Limonene 0.00216265003343912 1 +cis-Tetramethrin Limonene 0.005756563767548278 1 +Fenpropathrin Limonene 0.015016899328999907 3 +Deltamethrin Limonene 0.009074319228753784 4 +Chlorpyrifos oxon Limonene 0.003479059660109711 3 +Transfluthrin Limonene 0.007171306622310918 2 +trans-Cypermethrin_isomer2 Limonene 0.0041255823137542995 2 +cis-Cyfluthrin_isomer1 Limonene 0.0011572796286737825 2 +cis-Cyfluthrin_isomer2 Limonene 0.00017192968811251708 1 +trans-Cyfluthrin_Isomer2 Limonene 0.0036700469861672986 2 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Limonene 0.002534926685280242 2 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Limonene 0.001906002155352435 2 +Estragole Limonene 0.4044458925628895 16 +Benzyl benzoate Limonene 0.08060522670607632 4 +Benzyl cinnamate Limonene 0.15465143334303 6 +Camphor Limonene 0.5987164858034375 10 +Eucalyptol Limonene 0.29507912716050205 14 +Coumarin Limonene 0.2332381759064995 4 +Limonene Limonene 1.0 23 +Isomethyl-alpha-ionone Limonene 0.046453228521215834 5 +delta-Iraldeine Limonene 0.05562176283719076 9 +Safrole Limonene 0.1971505743717161 11 +Cashmeran Limonene 0.47916927701557566 16 +Celestolide Limonene 0.1688722889003018 7 +Phantolide Limonene 0.23684990814952742 8 +Propham Limonene 0.20934474300045622 4 +Propoxur Limonene 0.10136199819580152 5 +Thiobencarb Limonene 0.0025235353002728547 2 +Isoprocarb Limonene 0.10435125181248102 7 +Linuron Limonene 0.04129307423916237 6 +Metobromuron Limonene 0.04425886296909089 4 +Monolinuron Limonene 0.01409302157650144 3 +Pirimicarb Limonene 0.011517472203246696 1 +Benalaxyl Limonene 0.01874905473700994 2 +Boscalid Limonene 0.003564059696348536 3 +Myclobutanil Limonene 0.09786415464002726 3 +Oxadixyl Limonene 0.06147531103934845 1 +Picoxystrobin Limonene 0.004677684841905001 2 +Terbumeton Limonene 0.2193878299825564 11 +Rotenone Limonene 0.0006363250130608658 2 +Enilconazole Limonene 0.002160516024136232 1 +Acibenzolar-S-methyl Limonene 0.007166408111466832 3 +Bupirimate Limonene 0.2844485523990927 4 +Buprofezin Limonene 0.0494976047646462 6 +Carboxin Limonene 0.006095515438480696 2 +Ethofumesate Limonene 0.015567679611989524 1 +Fenamidone Limonene 0.4549680796955883 5 +Perylene Isomethyl-alpha-ionone 0.029962167865351642 2 +Phenanthrene Isomethyl-alpha-ionone 0.00453135373056752 3 +Anthracene Isomethyl-alpha-ionone 0.0071759990369378475 4 +Acenaphthene Isomethyl-alpha-ionone 0.0016271118359050807 1 +Fluoranthene Isomethyl-alpha-ionone 0.047746989325868454 5 +Pyrene Isomethyl-alpha-ionone 0.04042396138879106 4 +para-Terphenyl Isomethyl-alpha-ionone 0.06363618342931258 3 +Benzo[b]naphtho[2,1-d]thiophene Isomethyl-alpha-ionone 0.09954096122074316 3 +Benzofluoranthene Isomethyl-alpha-ionone 0.0018342570962363335 1 +Benzo(k)fluoranthene Isomethyl-alpha-ionone 0.023071349061237728 2 +Benzophenone Isomethyl-alpha-ionone 0.004648027564729531 3 +4-Methylbenzophenone Isomethyl-alpha-ionone 0.04665634767601388 6 +2,6-Dichloro-4-nitroaniline Isomethyl-alpha-ionone 0.07992764582706312 4 +1-Methylphenanthrene Isomethyl-alpha-ionone 0.001074067705971129 2 +Drometrizole Isomethyl-alpha-ionone 0.32153815297355554 7 +Enzacamene Isomethyl-alpha-ionone 0.4608850399327907 28 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Isomethyl-alpha-ionone 0.19959358647067046 7 +Octrizole Isomethyl-alpha-ionone 0.8332661945073115 4 +1,2,7,9-Tetrachlorodibenzofuran Isomethyl-alpha-ionone 0.004684858650329907 1 +2,4,6-Trichlorobiphenyl Isomethyl-alpha-ionone 0.0002599047838910927 1 +beta-Hexachlorocyclohexane Isomethyl-alpha-ionone 0.011852743898520568 12 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Isomethyl-alpha-ionone 0.06120505922309892 7 +Lindane Isomethyl-alpha-ionone 0.0613276605557105 7 +delta-Hexachlorocyclohexane Isomethyl-alpha-ionone 0.06056681360967292 7 +epsilon-Hexachlorocyclohexane Isomethyl-alpha-ionone 0.06372264784156287 7 +2,4'-Dichlorodiphenyldichloroethane Isomethyl-alpha-ionone 0.04362739694978785 7 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Isomethyl-alpha-ionone 0.00368623504549515 2 +2,2',4,4',5,5'-Hexachlorobiphenyl Isomethyl-alpha-ionone 0.0026085367531235803 1 +2,3,3',4,5,6-Hexachlorobiphenyl Isomethyl-alpha-ionone 8.031825338967273e-05 1 +trans-Prallethrin Isomethyl-alpha-ionone 0.0007360793815587808 3 +cis-Resmethrin Isomethyl-alpha-ionone 0.011559536024508018 4 +cis-Tetramethrin Isomethyl-alpha-ionone 0.0010594474705737892 2 +Fenpropathrin Isomethyl-alpha-ionone 0.009340341012530019 3 +Deltamethrin Isomethyl-alpha-ionone 0.0007616611896011901 3 +Chlorpyrifos oxon Isomethyl-alpha-ionone 0.0148367694599426 5 +cis-Allethrin Isomethyl-alpha-ionone 0.00011059035300419629 1 +trans-Cypermethrin_isomer2 Isomethyl-alpha-ionone 0.007431660699277229 3 +cis-Cyfluthrin_isomer1 Isomethyl-alpha-ionone 0.0012430648360951763 1 +cis-Cyfluthrin_isomer2 Isomethyl-alpha-ionone 0.01219956025219407 1 +trans-Cyfluthrin_Isomer2 Isomethyl-alpha-ionone 0.01566965523740245 4 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Isomethyl-alpha-ionone 0.0018425595462554095 2 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Isomethyl-alpha-ionone 0.000727551602869824 1 +Estragole Isomethyl-alpha-ionone 0.16361540906657548 7 +Benzyl cinnamate Isomethyl-alpha-ionone 0.000988865403332131 2 +Camphor Isomethyl-alpha-ionone 0.359838794693869 10 +Eucalyptol Isomethyl-alpha-ionone 0.12222780752916068 11 +Coumarin Isomethyl-alpha-ionone 0.056925175162597486 4 +Limonene Isomethyl-alpha-ionone 0.046453228521215834 5 +Isomethyl-alpha-ionone Isomethyl-alpha-ionone 1.0 31 +delta-Iraldeine Isomethyl-alpha-ionone 0.01827945132073218 9 +Safrole Isomethyl-alpha-ionone 0.07343955738100041 9 +Cashmeran Isomethyl-alpha-ionone 0.4503307526410866 30 +Celestolide Isomethyl-alpha-ionone 0.45269550344188864 22 +Phantolide Isomethyl-alpha-ionone 0.20413477625866278 22 +Propham Isomethyl-alpha-ionone 0.0034401680846644768 3 +Propoxur Isomethyl-alpha-ionone 0.15299792417286204 5 +Thiobencarb Isomethyl-alpha-ionone 0.0015890768262119854 3 +Isoprocarb Isomethyl-alpha-ionone 0.13062584481443734 6 +Linuron Isomethyl-alpha-ionone 0.09591527749656596 15 +Metobromuron Isomethyl-alpha-ionone 0.05811515039753967 12 +Monolinuron Isomethyl-alpha-ionone 0.13803916586095968 13 +Pirimicarb Isomethyl-alpha-ionone 0.11351714026470461 10 +Benalaxyl Isomethyl-alpha-ionone 0.0021279666440754993 1 +Boscalid Isomethyl-alpha-ionone 0.0013316619253776194 1 +Myclobutanil Isomethyl-alpha-ionone 0.004360643454039125 5 +Oxadixyl Isomethyl-alpha-ionone 0.06142058531767093 7 +Picoxystrobin Isomethyl-alpha-ionone 0.0027879246819686133 5 +Terbumeton Isomethyl-alpha-ionone 0.4919624941645526 23 +Rotenone Isomethyl-alpha-ionone 0.0012796172183009988 1 +Enilconazole Isomethyl-alpha-ionone 0.0040289315756113315 2 +Acibenzolar-S-methyl Isomethyl-alpha-ionone 0.0023837683409130904 3 +Bupirimate Isomethyl-alpha-ionone 0.009298307472542119 4 +Buprofezin Isomethyl-alpha-ionone 0.0482711146582623 12 +Carboxin Isomethyl-alpha-ionone 0.002006042449542631 2 +Ethofumesate Isomethyl-alpha-ionone 0.007556052698811984 2 +Fenamidone Isomethyl-alpha-ionone 0.023153444567903744 5 +Perylene delta-Iraldeine 0.010722361197213872 4 +Phenanthrene delta-Iraldeine 0.005219350726824032 2 +Anthracene delta-Iraldeine 0.00929187418841471 3 +Acenaphthene delta-Iraldeine 0.0011973816223036873 3 +Fluoranthene delta-Iraldeine 0.01462107707357017 2 +Pyrene delta-Iraldeine 0.01167786214890189 2 +para-Terphenyl delta-Iraldeine 0.05880028187876725 5 +Benzo[b]naphtho[2,1-d]thiophene delta-Iraldeine 0.011880756270630516 4 +2,3-Benzofluorene delta-Iraldeine 0.005252644616519294 2 +Benzofluoranthene delta-Iraldeine 0.022539360638401017 5 +Benzo(k)fluoranthene delta-Iraldeine 0.012132513018795733 4 +Indeno[1,2,3-cd]pyrene delta-Iraldeine 0.0013830372949880398 1 +Dibenzanthracene delta-Iraldeine 0.007604309129300225 3 +Benzophenone delta-Iraldeine 0.016973226060843633 7 +4-Methylbenzophenone delta-Iraldeine 0.07835595970555077 8 +2,6-Dichloro-4-nitroaniline delta-Iraldeine 0.050744863993523334 8 +1-Methylphenanthrene delta-Iraldeine 0.008772610108348941 7 +Drometrizole delta-Iraldeine 0.057515537146320905 7 +Enzacamene delta-Iraldeine 0.08786626422001198 27 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol delta-Iraldeine 0.21704491482794938 4 +Octrizole delta-Iraldeine 0.008099355058451182 3 +1,2,7,9-Tetrachlorodibenzofuran delta-Iraldeine 0.001458618741317179 2 +2,2',3,4,5,5',6-Heptachlorobiphenyl delta-Iraldeine 0.008238703279785868 4 +2,4,6-Trichlorobiphenyl delta-Iraldeine 0.0002401095561174158 1 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl delta-Iraldeine 0.0050773692170626794 3 +beta-Hexachlorocyclohexane delta-Iraldeine 0.03577314564235172 11 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane delta-Iraldeine 0.07062704615114215 4 +Lindane delta-Iraldeine 0.06952896150135277 4 +delta-Hexachlorocyclohexane delta-Iraldeine 0.06878690741332821 4 +epsilon-Hexachlorocyclohexane delta-Iraldeine 0.07111635705814925 4 +Pentachlorobenzene delta-Iraldeine 0.005114756248684424 2 +Hexachlorobenzene delta-Iraldeine 0.011414889562135318 2 +2,4'-Dichlorodiphenyldichloroethane delta-Iraldeine 0.006659450360981843 5 +2,2',4,5,5'-Pentachlorobiphenyl delta-Iraldeine 0.003603622802270704 3 +2,3',4,4',5-Pentachlorobiphenyl delta-Iraldeine 0.000424801347989434 1 +2,2',3,4,4',5'-Hexachlorobiphenyl delta-Iraldeine 0.004269053129277965 3 +2,2',4,4',5,5'-Hexachlorobiphenyl delta-Iraldeine 0.0005863564378650098 1 +2,2',3,4,4',5,5'-Heptachlorobiphenyl delta-Iraldeine 0.007728647144635443 4 +2,2',5,5'-Tetrachlorobiphenyl delta-Iraldeine 0.0019882810285677386 3 +2,3',4,6-Tetrachlorobiphenyl delta-Iraldeine 0.00030196763288807863 1 +2,3',5',6-Tetrachlorobiphenyl delta-Iraldeine 0.0003148856195354372 1 +2,2',3,4',5-Pentachlorobiphenyl delta-Iraldeine 0.004562540945982812 3 +3,3',4,5,5'-Pentachlorobiphenyl delta-Iraldeine 0.0003717682071534169 1 +2,3',4,4',5',6-Hexachlorobiphenyl delta-Iraldeine 0.0019115476193699975 2 +2,3,3',4,5,6-Hexachlorobiphenyl delta-Iraldeine 0.002296448359759096 4 +2,3,3',4',5',6-Hexachlorobiphenyl delta-Iraldeine 0.001446500016362333 2 +2,3,3',4',5,5',6-Heptachlorobiphenyl delta-Iraldeine 0.0027543075398976757 2 +trans-Prallethrin delta-Iraldeine 0.0011013791304466778 4 +cis-Resmethrin delta-Iraldeine 0.00021922877374864208 1 +trans-Resmethrin delta-Iraldeine 0.00017328742335678477 1 +cis-Tetramethrin delta-Iraldeine 0.0021055910742523026 3 +Fenpropathrin delta-Iraldeine 0.009722542749863929 2 +Deltamethrin delta-Iraldeine 0.02949764859549533 6 +Chlorpyrifos oxon delta-Iraldeine 0.007017578463332564 8 +cis-Allethrin delta-Iraldeine 9.76740420999194e-05 1 +trans-Allethrin delta-Iraldeine 0.00016800259069440351 1 +cis-Cypermethrin_isomer1 delta-Iraldeine 0.00010376951205395805 1 +cis-Cypermethrin_isomer2 delta-Iraldeine 0.0005626605043325035 2 +trans-Cypermethrin_isomer2 delta-Iraldeine 0.015528696755503873 6 +cis-Cyfluthrin_isomer1 delta-Iraldeine 0.0006352745827380163 2 +cis-Cyfluthrin_isomer2 delta-Iraldeine 0.002071621384774734 5 +trans-Cyfluthrin_Isomer2 delta-Iraldeine 0.016547727933475524 7 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin delta-Iraldeine 0.0004654580603716261 2 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin delta-Iraldeine 0.0002580350226233829 2 +Estragole delta-Iraldeine 0.028557191191956727 12 +Benzyl benzoate delta-Iraldeine 0.0019310377302942149 2 +Benzyl cinnamate delta-Iraldeine 0.003610918305619735 3 +Camphor delta-Iraldeine 0.026458213527753505 9 +Eucalyptol delta-Iraldeine 0.0838757289878341 12 +Coumarin delta-Iraldeine 0.032860132979711264 5 +Limonene delta-Iraldeine 0.05562176283719076 9 +Isomethyl-alpha-ionone delta-Iraldeine 0.01827945132073218 9 +delta-Iraldeine delta-Iraldeine 1.0 31 +Safrole delta-Iraldeine 0.030228299699309867 10 +Cashmeran delta-Iraldeine 0.1118100438926125 23 +Celestolide delta-Iraldeine 0.15584275138081455 10 +Phantolide delta-Iraldeine 0.16558642224453468 11 +Propham delta-Iraldeine 0.03627862526587976 5 +Propoxur delta-Iraldeine 0.17809111034893568 5 +Thiobencarb delta-Iraldeine 0.001029057032908518 2 +Isoprocarb delta-Iraldeine 0.006179771732548211 4 +Linuron delta-Iraldeine 0.022069574460263232 9 +Metobromuron delta-Iraldeine 0.0270941874456185 9 +Monolinuron delta-Iraldeine 0.024582666786458957 8 +Pirimicarb delta-Iraldeine 0.023894968604305514 6 +Benalaxyl delta-Iraldeine 0.0011718090427803854 4 +Boscalid delta-Iraldeine 0.0025539183560305398 2 +Myclobutanil delta-Iraldeine 0.007503840466078456 8 +Oxadixyl delta-Iraldeine 0.007716598291118097 9 +Picoxystrobin delta-Iraldeine 0.005511161793787555 1 +Terbumeton delta-Iraldeine 0.12823902198419956 15 +Rotenone delta-Iraldeine 0.0002354461660337641 1 +Enilconazole delta-Iraldeine 0.0020047702069968987 2 +Acibenzolar-S-methyl delta-Iraldeine 0.012974459484260445 7 +Bupirimate delta-Iraldeine 0.00373662357381458 4 +Buprofezin delta-Iraldeine 0.01121134743565558 6 +Carboxin delta-Iraldeine 0.0011315089004701677 2 +Fenamidone delta-Iraldeine 0.014791952326994103 7 +Perylene Safrole 0.0653442903989148 4 +Phenanthrene Safrole 0.14311155415314497 4 +Anthracene Safrole 0.1374943546662394 6 +Acenaphthene Safrole 0.2434476039636459 4 +Fluoranthene Safrole 0.12743652827447005 3 +Pyrene Safrole 0.13898151187108904 2 +para-Terphenyl Safrole 0.15637487877344586 5 +Benzo[b]naphtho[2,1-d]thiophene Safrole 0.1481290129408056 7 +2,3-Benzofluorene Safrole 0.282291706819227 5 +Benzofluoranthene Safrole 0.0491042196633561 5 +Benzo(k)fluoranthene Safrole 0.07603179843403607 5 +Indeno[1,2,3-cd]pyrene Safrole 0.06928839118929304 2 +Dibenzanthracene Safrole 0.06576906138909897 4 +Benzophenone Safrole 0.15285086128742875 8 +4-Methylbenzophenone Safrole 0.0408674722335682 6 +2,4,6-Tribromophenol Safrole 0.008002659507285176 1 +2,6-Dichloro-4-nitroaniline Safrole 0.27781610677984525 9 +1-Methylphenanthrene Safrole 0.28857714964988884 8 +Triclosan Safrole 0.01649949498733437 5 +Drometrizole Safrole 0.3200389815263925 12 +Enzacamene Safrole 0.2018024010217051 22 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Safrole 0.011527889582838551 3 +Octrizole Safrole 0.07457417810802602 2 +1,2,7,9-Tetrachlorodibenzofuran Safrole 0.07271086257793902 3 +2,2',3,4,5,5',6-Heptachlorobiphenyl Safrole 0.15665439605694173 7 +2,4,6-Trichlorobiphenyl Safrole 0.020054781488235834 5 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Safrole 0.041889909725314506 6 +beta-Hexachlorocyclohexane Safrole 0.021041307521405046 5 +Pentachlorobenzene Safrole 0.1275818122909468 6 +Hexachlorobenzene Safrole 0.1831302267668988 4 +2,4'-Dichlorodiphenyldichloroethylene Safrole 0.0183309625495068 4 +2,4'-Dichlorodiphenyldichloroethane Safrole 0.00047499439373142817 2 +2,4'-Dichlorodiphenyltrichloroethane Safrole 0.00023675396980489866 1 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Safrole 0.14341700241743927 3 +2,4,4'-Trichlorobiphenyl Safrole 0.012273942453657831 3 +2,2',4,5,5'-Pentachlorobiphenyl Safrole 0.07762092207731093 5 +2,3',4,4',5-Pentachlorobiphenyl Safrole 0.009589256060502387 2 +2,2',3,4,4',5'-Hexachlorobiphenyl Safrole 0.07691875042014486 5 +2,2',4,4',5,5'-Hexachlorobiphenyl Safrole 0.004475266007985015 3 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Safrole 0.1017665223346488 7 +2,2',5,5'-Tetrachlorobiphenyl Safrole 0.06550497678945129 5 +2,3',4,6-Tetrachlorobiphenyl Safrole 0.023573077299828236 4 +2,3',5',6-Tetrachlorobiphenyl Safrole 0.031306725812855825 3 +2,2',3,4',5-Pentachlorobiphenyl Safrole 0.09992794587764317 5 +2,3,3',4,5-Pentachlorobiphenyl Safrole 0.008752033043937478 2 +3,3',4,5,5'-Pentachlorobiphenyl Safrole 0.009240315556596164 2 +2,3',4,4',5',6-Hexachlorobiphenyl Safrole 0.03583555665449088 4 +2,3,3',4,5,6-Hexachlorobiphenyl Safrole 0.03306897060246328 7 +2,3,3',4',5',6-Hexachlorobiphenyl Safrole 0.030501945079011175 4 +2,3,3',4',5,6-Hexachlorobiphenyl Safrole 0.012595058910778395 2 +2,3,3',4',5,5',6-Heptachlorobiphenyl Safrole 0.03698021425150724 5 +trans-Prallethrin Safrole 0.001122677398640478 3 +cis-Resmethrin Safrole 0.004392932474603762 1 +cis-Tetramethrin Safrole 0.0015989009716308525 3 +Fenpropathrin Safrole 0.0525921659025565 3 +cis-Phenothrin Safrole 6.247281844854003e-05 1 +Deltamethrin Safrole 0.01709955440089592 7 +Chlorpyrifos oxon Safrole 0.029070430108926185 7 +Transfluthrin Safrole 0.011627837296948234 3 +cis-Allethrin Safrole 8.554087546627002e-05 1 +cis-Cypermethrin_isomer1 Safrole 0.0005671621783351787 1 +trans-Cypermethrin_isomer1 Safrole 0.0003338761202953414 1 +cis-Cypermethrin_isomer2 Safrole 0.0050765399563874975 2 +trans-Cypermethrin_isomer2 Safrole 0.012695695091614266 3 +cis-Cyfluthrin_isomer1 Safrole 0.0042382407186927415 2 +cis-Cyfluthrin_isomer2 Safrole 0.0060098286591947405 3 +trans-Cyfluthrin_Isomer2 Safrole 0.0020403919393158134 3 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Safrole 0.05233527467847245 6 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Safrole 0.033360691942959285 5 +Estragole Safrole 0.5499282370958044 15 +Benzyl benzoate Safrole 0.004128196363972208 4 +Benzyl cinnamate Safrole 0.03708244655480545 7 +Camphor Safrole 0.19683210738965515 11 +Eucalyptol Safrole 0.11957819444230214 14 +Coumarin Safrole 0.06767263293955952 5 +Limonene Safrole 0.1971505743717161 11 +Isomethyl-alpha-ionone Safrole 0.07343955738100041 9 +delta-Iraldeine Safrole 0.030228299699309867 10 +Safrole Safrole 1.0 26 +Cashmeran Safrole 0.15022366881315388 20 +Celestolide Safrole 0.05701104687088794 11 +Phantolide Safrole 0.07090095507959823 11 +Propham Safrole 0.13740114864539127 7 +Propoxur Safrole 0.03465062851114289 5 +Thiobencarb Safrole 0.011368688779142929 1 +Isoprocarb Safrole 0.05381973390967904 9 +Linuron Safrole 0.1188253677225583 14 +Metobromuron Safrole 0.15970719790948743 11 +Monolinuron Safrole 0.06667573240637532 8 +Pirimicarb Safrole 0.008671189566536881 5 +Benalaxyl Safrole 0.04340101210801542 3 +Boscalid Safrole 0.0011666309044032974 1 +Myclobutanil Safrole 0.0030228172309239285 2 +Oxadixyl Safrole 0.002892814715262726 3 +Picoxystrobin Safrole 0.03672480395791079 2 +Terbumeton Safrole 0.08876187205097429 12 +Enilconazole Safrole 0.0014316537639813935 2 +Acibenzolar-S-methyl Safrole 0.0026693329130568796 2 +Bupirimate Safrole 0.011031410553469147 3 +Buprofezin Safrole 0.007684052801681994 4 +Carboxin Safrole 0.0007286648695300582 2 +Ethofumesate Safrole 0.004007333370239634 2 +Fenamidone Safrole 0.033972430110607105 7 +Perylene Cashmeran 0.029760402289703447 5 +Phenanthrene Cashmeran 0.012978254866646147 6 +Anthracene Cashmeran 0.02351750667529902 8 +Acenaphthene Cashmeran 0.0018124121453615989 3 +Fluoranthene Cashmeran 0.06624636048404206 7 +Pyrene Cashmeran 0.058230686811971966 6 +para-Terphenyl Cashmeran 0.23715794736745072 11 +Benzo[b]naphtho[2,1-d]thiophene Cashmeran 0.054752849264991764 8 +2,3-Benzofluorene Cashmeran 0.0028461921372079113 3 +Benzofluoranthene Cashmeran 0.012203765482451048 5 +Benzo(k)fluoranthene Cashmeran 0.024879465358600656 5 +Indeno[1,2,3-cd]pyrene Cashmeran 0.0008663716176821001 1 +Dibenzanthracene Cashmeran 0.0034990544926896128 2 +Benzophenone Cashmeran 0.03577016437997416 10 +4-Methylbenzophenone Cashmeran 0.3560840010563466 13 +2,6-Dichloro-4-nitroaniline Cashmeran 0.05052257158133107 9 +1-Methylphenanthrene Cashmeran 0.006806100888599047 8 +Triclosan Cashmeran 0.020158179380140116 1 +Drometrizole Cashmeran 0.19085097246014968 12 +Enzacamene Cashmeran 0.5786460730471003 56 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Cashmeran 0.6408958967468743 9 +Octrizole Cashmeran 0.18808373330582287 4 +1,2,7,9-Tetrachlorodibenzofuran Cashmeran 0.046984864735661366 5 +2,2',3,4,5,5',6-Heptachlorobiphenyl Cashmeran 0.04695373268688373 6 +2,4,6-Trichlorobiphenyl Cashmeran 0.010582048428683825 3 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Cashmeran 0.011228613748248522 5 +beta-Hexachlorocyclohexane Cashmeran 0.039837054671217106 23 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Cashmeran 0.04394540646821708 14 +Lindane Cashmeran 0.04488785801915005 15 +delta-Hexachlorocyclohexane Cashmeran 0.04452492376017398 14 +epsilon-Hexachlorocyclohexane Cashmeran 0.04648766014935115 14 +Pentachlorobenzene Cashmeran 0.05419275341235388 4 +Hexachlorobenzene Cashmeran 0.075057297331641 4 +2,4'-Dichlorodiphenyldichloroethylene Cashmeran 0.005188309243823991 2 +2,4'-Dichlorodiphenyldichloroethane Cashmeran 0.045290601355912834 11 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Cashmeran 0.06553979249569547 5 +2,4,4'-Trichlorobiphenyl Cashmeran 0.0037890565624887464 1 +2,2',4,5,5'-Pentachlorobiphenyl Cashmeran 0.03774959950650695 5 +2,3',4,4',5-Pentachlorobiphenyl Cashmeran 0.0026788760200147956 2 +2,2',3,4,4',5'-Hexachlorobiphenyl Cashmeran 0.02738262462581359 5 +2,2',4,4',5,5'-Hexachlorobiphenyl Cashmeran 0.07971916446514556 2 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Cashmeran 0.029032798749006508 6 +2,2',5,5'-Tetrachlorobiphenyl Cashmeran 0.04206115431474483 5 +2,3',4,6-Tetrachlorobiphenyl Cashmeran 0.010367233440568249 3 +2,3',5',6-Tetrachlorobiphenyl Cashmeran 0.016411864410886587 3 +2,2',3,4',5-Pentachlorobiphenyl Cashmeran 0.04602554128113853 5 +2,3,3',4,5-Pentachlorobiphenyl Cashmeran 0.00423688248854623 1 +3,3',4,5,5'-Pentachlorobiphenyl Cashmeran 0.00045512637099305554 1 +2,3',4,4',5',6-Hexachlorobiphenyl Cashmeran 0.011440402720621941 4 +2,3,3',4,5,6-Hexachlorobiphenyl Cashmeran 0.008154203135924886 6 +2,3,3',4',5',6-Hexachlorobiphenyl Cashmeran 0.009560555376124952 4 +2,3,3',4',5,6-Hexachlorobiphenyl Cashmeran 0.0023920569340033474 2 +2,3,3',4',5,5',6-Heptachlorobiphenyl Cashmeran 0.009230910547695094 4 +cis-Prallethrin Cashmeran 0.00038936244362004616 1 +trans-Prallethrin Cashmeran 0.0010135312700468373 6 +cis-Resmethrin Cashmeran 0.011300713642774286 5 +trans-Resmethrin Cashmeran 0.0006379074671617262 1 +cis-Tetramethrin Cashmeran 0.001310514492975328 4 +Fenpropathrin Cashmeran 0.03174155691830008 7 +cis-Cyphenothrin Cashmeran 0.00015941070914326225 1 +trans-Fenvalerate Cashmeran 0.0003636990743944108 2 +Deltamethrin Cashmeran 0.008786572006104356 11 +Chlorpyrifos oxon Cashmeran 0.02293794452773258 10 +Transfluthrin Cashmeran 0.0005880857448402635 2 +cis-Allethrin Cashmeran 0.0009156798216768292 2 +trans-Allethrin Cashmeran 7.127462711615528e-05 1 +cis-Cypermethrin_isomer1 Cashmeran 7.212906128136444e-05 1 +trans-Cypermethrin_isomer1 Cashmeran 0.00020656946113125472 2 +cis-Cypermethrin_isomer2 Cashmeran 0.0009566762480662227 3 +trans-Cypermethrin_isomer2 Cashmeran 0.0034063497505407193 7 +cis-Cyfluthrin_isomer1 Cashmeran 0.00029496935187832077 2 +cis-Cyfluthrin_isomer2 Cashmeran 0.004106020651114194 6 +trans-Cyfluthrin_Isomer2 Cashmeran 0.008275359796901664 10 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Cashmeran 0.024557179728475733 7 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Cashmeran 0.009165219373309861 5 +Estragole Cashmeran 0.2830354957610079 19 +Benzyl benzoate Cashmeran 0.012992930241527714 7 +Benzyl cinnamate Cashmeran 0.021110366642513177 12 +Benzyl salicylate Cashmeran 0.0008377103263969 2 +Camphor Cashmeran 0.2947750201183015 17 +Eucalyptol Cashmeran 0.5570188215200769 26 +Coumarin Cashmeran 0.06278424833168465 5 +Limonene Cashmeran 0.47916927701557566 16 +Isomethyl-alpha-ionone Cashmeran 0.4503307526410866 30 +delta-Iraldeine Cashmeran 0.1118100438926125 23 +Safrole Cashmeran 0.15022366881315388 20 +Cashmeran Cashmeran 1.0 63 +Celestolide Cashmeran 0.7225826470156327 29 +Phantolide Cashmeran 0.726802616122364 31 +Propham Cashmeran 0.10549406907409759 11 +Propoxur Cashmeran 0.04999354950582217 6 +Thiobencarb Cashmeran 0.011861997045967661 8 +Isoprocarb Cashmeran 0.057735853789417466 8 +Linuron Cashmeran 0.19256255215253187 28 +Metobromuron Cashmeran 0.15965203637335912 22 +Monolinuron Cashmeran 0.22332375918419792 25 +Pirimicarb Cashmeran 0.06125056214055917 13 +Benalaxyl Cashmeran 0.01212178946915655 8 +Boscalid Cashmeran 0.01626432138041687 4 +Myclobutanil Cashmeran 0.07338669138721796 12 +Oxadixyl Cashmeran 0.07915706357072157 10 +Picoxystrobin Cashmeran 0.013632408003560506 9 +Terbumeton Cashmeran 0.5696289247333745 29 +Rotenone Cashmeran 0.0011684112150088645 2 +Enilconazole Cashmeran 0.013179631806597349 8 +Acibenzolar-S-methyl Cashmeran 0.0038738238834194927 6 +Bupirimate Cashmeran 0.22291138309203856 11 +Buprofezin Cashmeran 0.051419794804441456 14 +Carboxin Cashmeran 0.0050845328373032555 5 +Ethofumesate Cashmeran 0.021883793502946777 6 +Fenamidone Cashmeran 0.3711542904483082 10 +Perylene Celestolide 0.00632853603000457 3 +Phenanthrene Celestolide 0.015617832218151328 5 +Anthracene Celestolide 0.02149724179520257 6 +Acenaphthene Celestolide 0.000572989047214884 2 +Fluoranthene Celestolide 0.02398860290462488 6 +Pyrene Celestolide 0.024098777092301165 5 +para-Terphenyl Celestolide 0.2582302120906676 7 +Benzo[b]naphtho[2,1-d]thiophene Celestolide 0.049211064855440835 2 +Benzofluoranthene Celestolide 0.005493136090491417 2 +Benzo(k)fluoranthene Celestolide 0.006004462707254613 3 +Indeno[1,2,3-cd]pyrene Celestolide 0.011258167798730892 3 +Dibenzanthracene Celestolide 0.009331819642982717 2 +Benzophenone Celestolide 0.007621170312573415 5 +4-Methylbenzophenone Celestolide 0.4377855442214253 8 +2,6-Dichloro-4-nitroaniline Celestolide 0.038314934985391444 7 +1-Methylphenanthrene Celestolide 0.00014029804856139052 1 +Drometrizole Celestolide 0.17481858806491257 8 +Enzacamene Celestolide 0.35476271953388594 31 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Celestolide 0.8877057276740841 8 +Octrizole Celestolide 0.3997597288735445 3 +beta-Hexachlorocyclohexane Celestolide 0.03141254543018021 12 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Celestolide 0.003642899008746294 6 +Lindane Celestolide 0.004347303417232428 6 +delta-Hexachlorocyclohexane Celestolide 0.004092658381560529 6 +epsilon-Hexachlorocyclohexane Celestolide 0.004268030760358243 6 +2,4'-Dichlorodiphenyldichloroethane Celestolide 0.018199646205964776 7 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Celestolide 0.0007979170730360665 1 +2,2',4,4',5,5'-Hexachlorobiphenyl Celestolide 0.0032892217073651935 1 +trans-Prallethrin Celestolide 0.0008439436383566043 2 +cis-Resmethrin Celestolide 0.003981512561481752 5 +cis-Tetramethrin Celestolide 0.0015094788683293829 1 +Fenpropathrin Celestolide 0.03654511658292366 7 +cis-Cyphenothrin Celestolide 0.00017063599986238544 1 +trans-Cyphenothrin Celestolide 9.158409840507357e-05 1 +Flucythrinate_isomer2 Celestolide 0.0005671570008392006 1 +trans-Fenvalerate Celestolide 0.00015240186748111532 1 +Deltamethrin Celestolide 0.007447455119252671 9 +Chlorpyrifos oxon Celestolide 0.0010871364358418685 2 +cis-Allethrin Celestolide 0.0001539926643030452 1 +trans-Allethrin Celestolide 0.00021624363647179383 1 +trans-Cypermethrin_isomer2 Celestolide 0.003598990675220583 5 +cis-Cyfluthrin_isomer1 Celestolide 0.00022571599815472107 2 +cis-Cyfluthrin_isomer2 Celestolide 0.006301405228036396 2 +trans-Cyfluthrin_Isomer2 Celestolide 0.011611471103683147 6 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Celestolide 0.00041221298296885997 1 +Estragole Celestolide 0.18119902011139116 9 +Benzyl benzoate Celestolide 0.0003131094873878507 2 +Benzyl cinnamate Celestolide 0.0030981039744838214 4 +Benzyl salicylate Celestolide 0.00045558418971648317 2 +Camphor Celestolide 0.2389211406307289 11 +Eucalyptol Celestolide 0.5023960253684195 11 +Coumarin Celestolide 0.022416744444455898 2 +Limonene Celestolide 0.1688722889003018 7 +Isomethyl-alpha-ionone Celestolide 0.45269550344188864 22 +delta-Iraldeine Celestolide 0.15584275138081455 10 +Safrole Celestolide 0.05701104687088794 11 +Cashmeran Celestolide 0.7225826470156327 29 +Celestolide Celestolide 1.0 40 +Phantolide Celestolide 0.9186250923821146 32 +Propham Celestolide 0.012825133909953419 7 +Propoxur Celestolide 0.03248661646806102 4 +Thiobencarb Celestolide 0.0015541663077136302 3 +Isoprocarb Celestolide 0.06657223395299919 6 +Linuron Celestolide 0.07538370423659022 18 +Metobromuron Celestolide 0.06800832937863181 16 +Monolinuron Celestolide 0.0926282698072325 16 +Pirimicarb Celestolide 0.049816390938421266 10 +Benalaxyl Celestolide 0.0072099893350873545 6 +Boscalid Celestolide 0.015799567808816483 2 +Myclobutanil Celestolide 0.006816458499313545 6 +Oxadixyl Celestolide 0.020532864834200627 6 +Picoxystrobin Celestolide 0.0025634739087471397 5 +Terbumeton Celestolide 0.7390353697534838 19 +Rotenone Celestolide 0.0001235319712562559 1 +Enilconazole Celestolide 0.004669382939401067 3 +Acibenzolar-S-methyl Celestolide 0.0005245389884687943 3 +Bupirimate Celestolide 0.041003184051977164 9 +Buprofezin Celestolide 0.025974813048559094 13 +Carboxin Celestolide 0.03035927045106904 4 +Ethofumesate Celestolide 0.0004947004137277796 2 +Fenamidone Celestolide 0.03604508634054142 6 +Perylene Phantolide 0.005171685189631448 3 +Phenanthrene Phantolide 0.0209203473911097 5 +Anthracene Phantolide 0.029224094052561725 6 +Acenaphthene Phantolide 0.0005388916785523289 2 +Fluoranthene Phantolide 0.024521233062896247 6 +Pyrene Phantolide 0.026674032513100604 5 +para-Terphenyl Phantolide 0.2719478029234525 6 +Benzo[b]naphtho[2,1-d]thiophene Phantolide 0.013399748934871208 4 +Benzofluoranthene Phantolide 0.004020663331880282 2 +Benzo(k)fluoranthene Phantolide 0.004863264592279183 3 +Indeno[1,2,3-cd]pyrene Phantolide 0.0031809865558351516 1 +Dibenzanthracene Phantolide 0.0029237236298542434 1 +Benzophenone Phantolide 0.004980641877311987 5 +4-Methylbenzophenone Phantolide 0.4719952650174602 7 +2,6-Dichloro-4-nitroaniline Phantolide 0.020681133172007583 6 +Drometrizole Phantolide 0.13702213614908568 6 +Enzacamene Phantolide 0.31738263450453064 31 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Phantolide 0.9071379443537972 6 +Octrizole Phantolide 0.06442309753796287 3 +1,2,7,9-Tetrachlorodibenzofuran Phantolide 0.010661804037661034 1 +2,2',3,4,5,5',6-Heptachlorobiphenyl Phantolide 0.003172921127343096 1 +2,4,6-Trichlorobiphenyl Phantolide 0.00017275983787112727 1 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Phantolide 0.0006160621202544933 1 +beta-Hexachlorocyclohexane Phantolide 0.049454118090091065 13 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Phantolide 0.013988257868290792 6 +Lindane Phantolide 0.014277951468245146 6 +delta-Hexachlorocyclohexane Phantolide 0.014232952376927972 6 +epsilon-Hexachlorocyclohexane Phantolide 0.014803849671912951 6 +Pentachlorobenzene Phantolide 0.002365468119727195 1 +Hexachlorobenzene Phantolide 0.004131401501585832 1 +2,4'-Dichlorodiphenyldichloroethylene Phantolide 0.00015289715681271175 1 +2,4'-Dichlorodiphenyldichloroethane Phantolide 0.028597314161327922 9 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Phantolide 0.02080654045145495 3 +2,2',4,5,5'-Pentachlorobiphenyl Phantolide 0.0015280834333372569 1 +2,2',3,4,4',5'-Hexachlorobiphenyl Phantolide 0.0014983645765719049 1 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Phantolide 0.00195657145890539 1 +2,2',5,5'-Tetrachlorobiphenyl Phantolide 0.0012362152392252823 1 +2,3',4,6-Tetrachlorobiphenyl Phantolide 0.00029051899551840743 1 +2,3',5',6-Tetrachlorobiphenyl Phantolide 0.0004945787959413834 1 +2,2',3,4',5-Pentachlorobiphenyl Phantolide 0.001992321442842121 1 +2,3',4,4',5',6-Hexachlorobiphenyl Phantolide 0.0006420457842090555 1 +2,3,3',4,5,6-Hexachlorobiphenyl Phantolide 0.0004168233472703723 1 +2,3,3',4',5',6-Hexachlorobiphenyl Phantolide 0.0005240147912740286 1 +2,3,3',4',5,6-Hexachlorobiphenyl Phantolide 0.00014997422675210484 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl Phantolide 0.0006268288435190551 1 +trans-Prallethrin Phantolide 0.0011865931212605295 2 +cis-Resmethrin Phantolide 0.004966838998240474 5 +cis-Tetramethrin Phantolide 0.001470115819155093 3 +Fenpropathrin Phantolide 0.03829858074546033 7 +cis-Cyphenothrin Phantolide 0.00014654245796741342 1 +Deltamethrin Phantolide 0.012118181607899015 10 +Chlorpyrifos oxon Phantolide 0.0037892505691323403 3 +Transfluthrin Phantolide 0.00033761044008898713 2 +cis-Allethrin Phantolide 0.0001898849143950083 1 +trans-Allethrin Phantolide 0.00041341509712202606 2 +cis-Cypermethrin_isomer2 Phantolide 0.0012101008089623738 2 +trans-Cypermethrin_isomer2 Phantolide 0.005871037877116501 7 +cis-Cyfluthrin_isomer1 Phantolide 0.0005552094848142462 2 +cis-Cyfluthrin_isomer2 Phantolide 0.0016290762390850121 3 +trans-Cyfluthrin_Isomer2 Phantolide 0.007453065698396423 7 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Phantolide 0.005672245258511497 3 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Phantolide 0.0011980031015474811 1 +Estragole Phantolide 0.17794653016188336 11 +Benzyl benzoate Phantolide 0.0021935441432074858 1 +Benzyl cinnamate Phantolide 0.009775340035052642 6 +Benzyl salicylate Phantolide 0.00020560953768547426 1 +Camphor Phantolide 0.2138084312700157 12 +Eucalyptol Phantolide 0.5204399691999482 12 +Coumarin Phantolide 0.07785858154212927 3 +Limonene Phantolide 0.23684990814952742 8 +Isomethyl-alpha-ionone Phantolide 0.20413477625866278 22 +delta-Iraldeine Phantolide 0.16558642224453468 11 +Safrole Phantolide 0.07090095507959823 11 +Cashmeran Phantolide 0.726802616122364 31 +Celestolide Phantolide 0.9186250923821146 32 +Phantolide Phantolide 1.0 38 +Propham Phantolide 0.023182361480699618 7 +Propoxur Phantolide 0.0478353265209511 4 +Thiobencarb Phantolide 0.002079090099229754 4 +Isoprocarb Phantolide 0.015340968407862136 4 +Linuron Phantolide 0.07920691502704903 19 +Metobromuron Phantolide 0.08281724856940796 17 +Monolinuron Phantolide 0.09558797226093148 16 +Pirimicarb Phantolide 0.025335957533872633 11 +Benalaxyl Phantolide 0.009882111068225407 4 +Benzoximate Phantolide 0.000994855137074681 1 +Boscalid Phantolide 0.016374521066695118 1 +Myclobutanil Phantolide 0.000660478288644686 2 +Oxadixyl Phantolide 0.014045990588407284 8 +Picoxystrobin Phantolide 0.0035687103985012686 6 +Terbumeton Phantolide 0.6927646020756858 19 +Rotenone Phantolide 0.00011583002830611777 1 +Enilconazole Phantolide 0.0040855124094469845 4 +Acibenzolar-S-methyl Phantolide 0.00024405791142903522 2 +Bupirimate Phantolide 0.025605078677037915 6 +Buprofezin Phantolide 0.031259727793914165 12 +Carboxin Phantolide 0.029915461215431267 5 +Ethofumesate Phantolide 0.0010110333887924853 3 +Fenamidone Phantolide 0.04706388584812521 6 +2,4,6-Tribromophenol Iprovalicarb isomer 2 0.2855556607075043 6 +2,6-Dichloro-4-nitroaniline Iprovalicarb isomer 2 0.0004059032086177284 1 +Triclosan Iprovalicarb isomer 2 0.126870866956668 8 +1,2,7,9-Tetrachlorodibenzofuran Iprovalicarb isomer 2 0.0029770449785842964 4 +2,2',3,4,5,5',6-Heptachlorobiphenyl Iprovalicarb isomer 2 0.03066703269719427 7 +2,4,6-Trichlorobiphenyl Iprovalicarb isomer 2 0.0039446148379098074 5 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Iprovalicarb isomer 2 0.010980498052872012 4 +Mirex Iprovalicarb isomer 2 0.010869095117342097 5 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Iprovalicarb isomer 2 0.00037123701414590245 1 +Lindane Iprovalicarb isomer 2 0.000415815309215799 1 +epsilon-Hexachlorocyclohexane Iprovalicarb isomer 2 0.0005612075461178024 2 +Pentachlorobenzene Iprovalicarb isomer 2 0.0020982126515290255 2 +Hexachlorobenzene Iprovalicarb isomer 2 0.036643728075818886 4 +2,4'-Dichlorodiphenyldichloroethylene Iprovalicarb isomer 2 0.01107163288836354 9 +2,4'-Dichlorodiphenyltrichloroethane Iprovalicarb isomer 2 0.007674152063764952 6 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Iprovalicarb isomer 2 0.06688721891348379 9 +2,4,4'-Trichlorobiphenyl Iprovalicarb isomer 2 0.004921252215459988 3 +2,2',4,5,5'-Pentachlorobiphenyl Iprovalicarb isomer 2 0.02232444705250089 13 +2,3',4,4',5-Pentachlorobiphenyl Iprovalicarb isomer 2 0.01700004136378831 8 +2,2',3,4,4',5'-Hexachlorobiphenyl Iprovalicarb isomer 2 0.019390320912912165 8 +2,2',4,4',5,5'-Hexachlorobiphenyl Iprovalicarb isomer 2 0.04773131000266582 11 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Iprovalicarb isomer 2 0.036579891522938335 10 +2,2',5,5'-Tetrachlorobiphenyl Iprovalicarb isomer 2 0.013765578651878779 10 +2,3',4,6-Tetrachlorobiphenyl Iprovalicarb isomer 2 0.01601012575908806 8 +2,3',5',6-Tetrachlorobiphenyl Iprovalicarb isomer 2 0.014676448176067603 6 +2,2',3,4',5-Pentachlorobiphenyl Iprovalicarb isomer 2 0.022835433872259506 12 +2,3,3',4,5-Pentachlorobiphenyl Iprovalicarb isomer 2 0.018846430839962566 8 +3,3',4,5,5'-Pentachlorobiphenyl Iprovalicarb isomer 2 0.016241021607748173 8 +2,3',4,4',5',6-Hexachlorobiphenyl Iprovalicarb isomer 2 0.017971148425555524 7 +2,3,3',4,5,6-Hexachlorobiphenyl Iprovalicarb isomer 2 0.02254171027122866 10 +2,3,3',4',5',6-Hexachlorobiphenyl Iprovalicarb isomer 2 0.02381426066150231 9 +2,3,3',4',5,6-Hexachlorobiphenyl Iprovalicarb isomer 2 0.025600691864268575 9 +2,3,3',4',5,5',6-Heptachlorobiphenyl Iprovalicarb isomer 2 0.02915522452253817 7 +cis-Prallethrin Iprovalicarb isomer 2 0.4013442810183225 8 +trans-Prallethrin Iprovalicarb isomer 2 0.039143215618800055 8 +trans-Resmethrin Iprovalicarb isomer 2 0.07229969669967486 16 +cis-Tetramethrin Iprovalicarb isomer 2 0.008418898918826878 6 +trans-Tetramethrin Iprovalicarb isomer 2 0.026669767764726494 5 +Bifenthrin Iprovalicarb isomer 2 0.0057273082142889785 5 +cis-Phenothrin Iprovalicarb isomer 2 0.03966553191502812 15 +trans-Phenothrin Iprovalicarb isomer 2 0.03797538297427303 16 +Chlorpyrifos oxon Iprovalicarb isomer 2 0.01254572558614548 10 +Transfluthrin Iprovalicarb isomer 2 0.005300165406078345 5 +cis-Permethrin Iprovalicarb isomer 2 0.014591902178663197 4 +trans-Permethrin Iprovalicarb isomer 2 0.016049360905587902 4 +cis-Allethrin Iprovalicarb isomer 2 0.14281003679339788 11 +trans-Allethrin Iprovalicarb isomer 2 0.04030579619937723 10 +cis-Cypermethrin_isomer1 Iprovalicarb isomer 2 0.025449611860813792 3 +trans-Cypermethrin_isomer1 Iprovalicarb isomer 2 0.025773009657148845 7 +cis-Cypermethrin_isomer2 Iprovalicarb isomer 2 0.016390255554880984 6 +trans-Cypermethrin_isomer2 Iprovalicarb isomer 2 0.03805936841859941 4 +cis-Cyfluthrin_isomer1 Iprovalicarb isomer 2 0.020371335237425736 10 +trans-Cyfluthrin_isomer1 Iprovalicarb isomer 2 0.015333487640707131 8 +cis-Cyfluthrin_isomer2 Iprovalicarb isomer 2 0.00016324475572054622 1 +trans-Cyfluthrin_Isomer2 Iprovalicarb isomer 2 0.001585013858550795 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Iprovalicarb isomer 2 0.009115505429007319 6 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Iprovalicarb isomer 2 0.005166523195326205 4 +Iprovalicarb isomer 2 Iprovalicarb isomer 2 1.0 32 +Linuron Iprovalicarb isomer 2 0.020262797243814083 8 +Metobromuron Iprovalicarb isomer 2 0.004421497098125223 4 +Benzoximate Iprovalicarb isomer 2 0.010591744237084892 8 +Boscalid Iprovalicarb isomer 2 0.025990654834343332 6 +Rotenone Iprovalicarb isomer 2 0.008011022880546666 6 +Enilconazole Iprovalicarb isomer 2 0.019467392220231593 5 +Ethofumesate Iprovalicarb isomer 2 0.0007152441327478331 1 +Phenanthrene Propham 0.004599279556903754 1 +Anthracene Propham 0.009725603617193735 2 +Fluoranthene Propham 0.0055571270763585985 1 +Pyrene Propham 0.007202600031149625 1 +para-Terphenyl Propham 0.006003862804976353 2 +Benzophenone Propham 0.01681233459405117 3 +4-Methylbenzophenone Propham 0.0055786005777489055 2 +2,6-Dichloro-4-nitroaniline Propham 0.002897699502998529 1 +1-Methylphenanthrene Propham 0.010147180127301272 2 +Triclosan Propham 0.0010512419946371707 1 +Drometrizole Propham 0.014552613191127304 2 +Enzacamene Propham 0.12804981878578214 12 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Propham 0.00043156817820983763 1 +1,2,7,9-Tetrachlorodibenzofuran Propham 0.0522260752345435 3 +beta-Hexachlorocyclohexane Propham 0.18169215585436302 5 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Propham 0.003057028467211949 1 +Lindane Propham 0.003012859765327273 1 +delta-Hexachlorocyclohexane Propham 0.0033786426194745613 1 +epsilon-Hexachlorocyclohexane Propham 0.0022870879504797064 1 +2,4'-Dichlorodiphenyldichloroethane Propham 0.010281559435755233 4 +2,4'-Dichlorodiphenyltrichloroethane Propham 0.0006677452262033285 1 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Propham 0.07076814046855412 2 +2,2',4,4',5,5'-Hexachlorobiphenyl Propham 0.016136412006411936 2 +trans-Prallethrin Propham 0.0011097969371713298 2 +cis-Resmethrin Propham 0.002619814295698977 1 +trans-Resmethrin Propham 0.00340905273676748 1 +cis-Tetramethrin Propham 0.0023505820166090444 2 +Fenpropathrin Propham 0.0032346294854861683 2 +cis-Cyphenothrin Propham 6.484046542422443e-05 1 +Deltamethrin Propham 0.006779689502563448 7 +Chlorpyrifos oxon Propham 0.000329847513247497 1 +cis-Cypermethrin_isomer1 Propham 0.0002594891510932822 1 +cis-Cypermethrin_isomer2 Propham 0.0029180436888432606 2 +trans-Cypermethrin_isomer2 Propham 0.0014031102598200073 3 +cis-Cyfluthrin_isomer1 Propham 0.0002142132359326909 1 +cis-Cyfluthrin_isomer2 Propham 0.021956193241937157 1 +trans-Cyfluthrin_Isomer2 Propham 0.0065012055263816045 3 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Propham 0.018453613522648384 3 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Propham 0.006334299939544428 3 +Estragole Propham 0.02119445084130981 4 +Benzyl benzoate Propham 0.00043295532951578814 1 +Benzyl cinnamate Propham 0.013674301459502118 3 +Camphor Propham 0.06860444690345371 5 +Eucalyptol Propham 0.047058028388612394 5 +Coumarin Propham 0.0003723931335647001 1 +Limonene Propham 0.20934474300045622 4 +Isomethyl-alpha-ionone Propham 0.0034401680846644768 3 +delta-Iraldeine Propham 0.03627862526587976 5 +Safrole Propham 0.13740114864539127 7 +Cashmeran Propham 0.10549406907409759 11 +Celestolide Propham 0.012825133909953419 7 +Phantolide Propham 0.023182361480699618 7 +Propham Propham 1.0 12 +Propoxur Propham 0.003133124237008714 1 +Thiobencarb Propham 0.0006407433682759162 1 +Isoprocarb Propham 0.055519692885148346 3 +Linuron Propham 0.31274896975998434 8 +Metobromuron Propham 0.5369579716390854 8 +Monolinuron Propham 0.2634770162538483 8 +Pirimicarb Propham 0.021061774583001684 2 +Benalaxyl Propham 0.029785103947420417 3 +Myclobutanil Propham 0.01141438375576847 2 +Oxadixyl Propham 0.007169905401452645 1 +Picoxystrobin Propham 0.00013174932893552217 1 +Terbumeton Propham 0.02370067716792286 5 +Acibenzolar-S-methyl Propham 0.009175058346040224 1 +Bupirimate Propham 0.08264881024505241 4 +Buprofezin Propham 0.006377595614562137 2 +Carboxin Propham 0.00029695932607705686 1 +Ethofumesate Propham 0.0008694461863730297 1 +Fenamidone Propham 0.058857146107057945 5 +Anthracene Propoxur 0.00047608128260374807 1 +Acenaphthene Propoxur 0.010613583482369493 1 +para-Terphenyl Propoxur 0.006097473635023685 2 +2,3-Benzofluorene Propoxur 0.0005690748238380372 1 +Benzofluoranthene Propoxur 0.0007381042063479557 1 +Benzophenone Propoxur 0.009894376496558685 2 +4-Methylbenzophenone Propoxur 0.007928192648778276 2 +2,6-Dichloro-4-nitroaniline Propoxur 0.10524025428157635 3 +1-Methylphenanthrene Propoxur 0.0012438414274785023 2 +Drometrizole Propoxur 0.13150596792001693 4 +Enzacamene Propoxur 0.08593684773433127 7 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Propoxur 0.021255204190202 2 +2,2',3,4,5,5',6-Heptachlorobiphenyl Propoxur 0.0008094965434958008 1 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Propoxur 0.0005134140217742418 1 +beta-Hexachlorocyclohexane Propoxur 0.001452268359375257 2 +Pentachlorobenzene Propoxur 0.0005085189687026225 1 +Hexachlorobenzene Propoxur 0.0012735178566126947 1 +2,4'-Dichlorodiphenyldichloroethane Propoxur 0.0005352015001673031 1 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Propoxur 0.00038384636992925387 1 +2,2',4,5,5'-Pentachlorobiphenyl Propoxur 0.00033926047723555595 1 +2,2',3,4,4',5'-Hexachlorobiphenyl Propoxur 0.00043155055557953686 1 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Propoxur 0.0007583505199632853 1 +2,2',5,5'-Tetrachlorobiphenyl Propoxur 0.00012806780891039157 1 +2,2',3,4',5-Pentachlorobiphenyl Propoxur 0.00039673312390345414 1 +2,3',4,4',5',6-Hexachlorobiphenyl Propoxur 0.00019053545640983666 1 +2,3,3',4,5,6-Hexachlorobiphenyl Propoxur 0.0004622621338176702 2 +2,3,3',4',5',6-Hexachlorobiphenyl Propoxur 0.00014681332152572781 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl Propoxur 0.00027164900978667055 1 +cis-Resmethrin Propoxur 0.0003076680300638027 1 +Fenpropathrin Propoxur 0.008771132440125388 1 +Deltamethrin Propoxur 0.003573020494907154 2 +Chlorpyrifos oxon Propoxur 0.0075404534259823465 2 +trans-Cypermethrin_isomer2 Propoxur 0.046761844657101474 2 +cis-Cyfluthrin_isomer1 Propoxur 0.008108460722096152 1 +trans-Cyfluthrin_Isomer2 Propoxur 0.0016822518341005415 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Propoxur 0.00019829937533264724 1 +Estragole Propoxur 0.039846256298910476 4 +Camphor Propoxur 0.07514534225879173 2 +Eucalyptol Propoxur 0.009259155580603565 4 +Coumarin Propoxur 0.30209501609607653 3 +Limonene Propoxur 0.10136199819580152 5 +Isomethyl-alpha-ionone Propoxur 0.15299792417286204 5 +delta-Iraldeine Propoxur 0.17809111034893568 5 +Safrole Propoxur 0.03465062851114289 5 +Cashmeran Propoxur 0.04999354950582217 6 +Celestolide Propoxur 0.03248661646806102 4 +Phantolide Propoxur 0.0478353265209511 4 +Propham Propoxur 0.003133124237008714 1 +Propoxur Propoxur 1.0 7 +Isoprocarb Propoxur 0.004739893189506727 3 +Linuron Propoxur 0.014022791946475889 4 +Metobromuron Propoxur 0.004522690537421012 1 +Monolinuron Propoxur 0.002110658511031734 1 +Terbumeton Propoxur 0.6389006348331874 6 +Enilconazole Propoxur 0.024753370290001225 1 +Acibenzolar-S-methyl Propoxur 0.000447316438986001 1 +Buprofezin Propoxur 0.13158342982426277 3 +Ethofumesate Propoxur 0.0007975915751840642 1 +2,2',3,4,5,5',6-Heptachlorobiphenyl Pyraclostrobin 0.001632041442735337 1 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Pyraclostrobin 0.0012669104290044166 2 +Hexachlorobenzene Pyraclostrobin 0.0003225690976420435 1 +2,2',3,4,4',5'-Hexachlorobiphenyl Pyraclostrobin 0.0005147836106825928 1 +2,2',4,4',5,5'-Hexachlorobiphenyl Pyraclostrobin 0.0023398715198902687 3 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Pyraclostrobin 0.001302688567500359 1 +2,3',4,4',5',6-Hexachlorobiphenyl Pyraclostrobin 0.0007412739587516518 2 +2,3,3',4,5,6-Hexachlorobiphenyl Pyraclostrobin 0.0005338002783421106 2 +2,3,3',4',5',6-Hexachlorobiphenyl Pyraclostrobin 0.0006212192804646839 2 +2,3,3',4',5,6-Hexachlorobiphenyl Pyraclostrobin 0.0004986683415853897 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl Pyraclostrobin 0.0013888462618293046 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Pyraclostrobin 0.00010197346559943426 1 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Pyraclostrobin 0.00012095022555101086 1 +Pyraclostrobin Pyraclostrobin 0.9999999999999999 16 +Perylene Thiobencarb 0.005102702742696307 1 +Phenanthrene Thiobencarb 0.002339509465907968 1 +Anthracene Thiobencarb 0.003358972100715945 1 +Fluoranthene Thiobencarb 0.002826736500258898 1 +Pyrene Thiobencarb 0.0036637370578463824 1 +para-Terphenyl Thiobencarb 0.0017948446936762912 2 +Benzo[b]naphtho[2,1-d]thiophene Thiobencarb 0.02035250890589712 4 +Benzofluoranthene Thiobencarb 0.009344662122494218 1 +Benzo(k)fluoranthene Thiobencarb 0.007698444928410972 1 +Indeno[1,2,3-cd]pyrene Thiobencarb 0.01864947530105639 2 +Dibenzanthracene Thiobencarb 0.012899824156074642 1 +Benzophenone Thiobencarb 0.00025956040548330713 1 +4-Methylbenzophenone Thiobencarb 0.001364163714248915 3 +2,4,6-Tribromophenol Thiobencarb 0.00013844181553947203 1 +Triclosan Thiobencarb 0.012075854912623788 4 +Drometrizole Thiobencarb 0.09855073778488946 3 +Enzacamene Thiobencarb 0.028859639540963867 11 +Octrizole Thiobencarb 0.0001445700037341617 1 +1,2,7,9-Tetrachlorodibenzofuran Thiobencarb 0.0021862886882060293 2 +2,2',3,4,5,5',6-Heptachlorobiphenyl Thiobencarb 0.023880126691468134 3 +2,4,6-Trichlorobiphenyl Thiobencarb 0.030091964500474317 5 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Thiobencarb 0.004730424925667997 3 +beta-Hexachlorocyclohexane Thiobencarb 0.022819899479996093 11 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Thiobencarb 0.027469060641662473 8 +Lindane Thiobencarb 0.04313588707950394 9 +delta-Hexachlorocyclohexane Thiobencarb 0.03876063615095414 9 +epsilon-Hexachlorocyclohexane Thiobencarb 0.03598940897091405 9 +Pentachlorobenzene Thiobencarb 0.02754939735832128 3 +Hexachlorobenzene Thiobencarb 0.03781781576863265 3 +2,4'-Dichlorodiphenyldichloroethylene Thiobencarb 0.002662543027776359 2 +2,4'-Dichlorodiphenyldichloroethane Thiobencarb 0.01971601457714733 5 +2,4'-Dichlorodiphenyltrichloroethane Thiobencarb 0.0004138398326976174 2 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Thiobencarb 0.013049191628799068 2 +2,4,4'-Trichlorobiphenyl Thiobencarb 0.03821200454618725 3 +2,2',4,5,5'-Pentachlorobiphenyl Thiobencarb 0.01910644862981957 4 +2,3',4,4',5-Pentachlorobiphenyl Thiobencarb 0.0015258405069180927 3 +2,2',3,4,4',5'-Hexachlorobiphenyl Thiobencarb 0.013707046385252318 3 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Thiobencarb 0.01413713943865387 3 +2,2',5,5'-Tetrachlorobiphenyl Thiobencarb 0.022107291984304726 4 +2,3',4,6-Tetrachlorobiphenyl Thiobencarb 0.00623299893557882 4 +2,3',5',6-Tetrachlorobiphenyl Thiobencarb 0.00912921463042318 4 +2,2',3,4',5-Pentachlorobiphenyl Thiobencarb 0.023452863944571647 4 +2,3,3',4,5-Pentachlorobiphenyl Thiobencarb 0.0024107790930365555 2 +3,3',4,5,5'-Pentachlorobiphenyl Thiobencarb 0.0005659769601568018 2 +2,3',4,4',5',6-Hexachlorobiphenyl Thiobencarb 0.00579095087060221 3 +2,3,3',4,5,6-Hexachlorobiphenyl Thiobencarb 0.0042989020712495985 4 +2,3,3',4',5',6-Hexachlorobiphenyl Thiobencarb 0.004851623531567849 3 +2,3,3',4',5,6-Hexachlorobiphenyl Thiobencarb 0.0013118168342909292 2 +2,3,3',4',5,5',6-Heptachlorobiphenyl Thiobencarb 0.004347744790959241 2 +cis-Prallethrin Thiobencarb 0.0015301107312435994 5 +trans-Prallethrin Thiobencarb 0.006054431893508146 7 +cis-Resmethrin Thiobencarb 0.01299847496995097 3 +trans-Resmethrin Thiobencarb 0.014716176516125926 2 +cis-Tetramethrin Thiobencarb 0.0011231392012895198 2 +Fenpropathrin Thiobencarb 0.11770556723116142 9 +cis-Phenothrin Thiobencarb 0.0003233192513650606 1 +trans-Phenothrin Thiobencarb 0.00012041858015873807 1 +cis-Cyphenothrin Thiobencarb 0.00831426272062015 2 +trans-Fenvalerate Thiobencarb 0.0017317865912897655 2 +Deltamethrin Thiobencarb 0.012005687845590425 2 +Chlorpyrifos oxon Thiobencarb 0.010431870574067487 8 +Tefluthrin Thiobencarb 0.007824477872099158 2 +Transfluthrin Thiobencarb 0.010193428090700554 2 +cis-Permethrin Thiobencarb 0.008207727649454462 3 +trans-Permethrin Thiobencarb 0.0005050643931102419 2 +cis-Allethrin Thiobencarb 0.012744664974151634 3 +trans-Allethrin Thiobencarb 0.002714555459674388 4 +cis-Cypermethrin_isomer1 Thiobencarb 0.009413177483846964 1 +trans-Cypermethrin_isomer1 Thiobencarb 0.00016324533040841012 1 +trans-Cypermethrin_isomer2 Thiobencarb 0.011807576290502145 5 +cis-Cyfluthrin_isomer1 Thiobencarb 0.005434694303004758 1 +trans-Cyfluthrin_isomer1 Thiobencarb 0.009958450870986735 2 +cis-Cyfluthrin_isomer2 Thiobencarb 0.0032549186166274517 2 +trans-Cyfluthrin_Isomer2 Thiobencarb 0.00016656479548227398 1 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Thiobencarb 0.005841860314191904 4 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Thiobencarb 0.002176489838322298 4 +Estragole Thiobencarb 0.029613826497610515 3 +Benzyl cinnamate Thiobencarb 0.0011064671695496082 2 +Benzyl salicylate Thiobencarb 0.002618086134726101 2 +Eucalyptol Thiobencarb 0.00407046551906628 1 +Limonene Thiobencarb 0.0025235353002728547 2 +Isomethyl-alpha-ionone Thiobencarb 0.0015890768262119854 3 +delta-Iraldeine Thiobencarb 0.001029057032908518 2 +Safrole Thiobencarb 0.011368688779142929 1 +Cashmeran Thiobencarb 0.011861997045967661 8 +Celestolide Thiobencarb 0.0015541663077136302 3 +Phantolide Thiobencarb 0.002079090099229754 4 +Propham Thiobencarb 0.0006407433682759162 1 +Thiobencarb Thiobencarb 0.9999999999999997 24 +Linuron Thiobencarb 0.007657232554608608 6 +Metobromuron Thiobencarb 0.03619277378204091 6 +Monolinuron Thiobencarb 0.007902791893818631 6 +Pirimicarb Thiobencarb 0.0008878221176441853 2 +Benalaxyl Thiobencarb 0.0002867353790898464 1 +Benzoximate Thiobencarb 0.005802177578551486 1 +Boscalid Thiobencarb 0.005587212219473427 4 +Myclobutanil Thiobencarb 0.02499027618480757 6 +Oxadixyl Thiobencarb 0.04603320089457661 6 +Picoxystrobin Thiobencarb 0.004667008435923405 2 +Terbumeton Thiobencarb 0.004565861491745177 7 +Enilconazole Thiobencarb 0.02838143341922324 7 +Bupirimate Thiobencarb 0.0053280179295475735 6 +Buprofezin Thiobencarb 0.07046990151033236 6 +Carboxin Thiobencarb 0.0008018324386801216 1 +Ethofumesate Thiobencarb 0.041373446740237185 6 +Fenamidone Thiobencarb 0.001747548159513367 5 +Perylene Isoprocarb 0.012488960236250022 1 +Phenanthrene Isoprocarb 0.11963245191431938 2 +Anthracene Isoprocarb 0.09949584135612875 2 +Acenaphthene Isoprocarb 8.609325148524863e-05 1 +Fluoranthene Isoprocarb 0.01439080959524547 1 +para-Terphenyl Isoprocarb 0.08375937637965038 1 +Benzo[b]naphtho[2,1-d]thiophene Isoprocarb 0.023448282901474875 3 +2,3-Benzofluorene Isoprocarb 0.002448194491620848 1 +Benzofluoranthene Isoprocarb 0.03581993193046165 1 +Benzo(k)fluoranthene Isoprocarb 0.01668384629729298 1 +Dibenzanthracene Isoprocarb 0.028587676600910845 2 +4-Methylbenzophenone Isoprocarb 0.0002431872613026578 1 +2,4,6-Tribromophenol Isoprocarb 0.0007536088454168457 1 +2,6-Dichloro-4-nitroaniline Isoprocarb 0.02172702730312946 2 +1-Methylphenanthrene Isoprocarb 0.01841129888070921 3 +Triclosan Isoprocarb 0.038366885936451996 4 +Drometrizole Isoprocarb 0.06361265630244999 5 +Enzacamene Isoprocarb 0.0728002259017943 10 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Isoprocarb 0.038172457800110665 5 +Octrizole Isoprocarb 0.15748578064908683 3 +1,2,7,9-Tetrachlorodibenzofuran Isoprocarb 0.010668224740750992 2 +2,2',3,4,5,5',6-Heptachlorobiphenyl Isoprocarb 0.01662989491846959 3 +2,4,6-Trichlorobiphenyl Isoprocarb 0.04459910548161299 5 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Isoprocarb 0.014646123610476645 3 +beta-Hexachlorocyclohexane Isoprocarb 0.0006978362103397597 1 +Pentachlorobenzene Isoprocarb 0.053403545846292914 4 +Hexachlorobenzene Isoprocarb 0.011001037474665212 2 +2,4'-Dichlorodiphenyldichloroethylene Isoprocarb 0.04371569947390398 4 +2,4'-Dichlorodiphenyldichloroethane Isoprocarb 0.00018851079407627977 1 +2,4'-Dichlorodiphenyltrichloroethane Isoprocarb 0.01705319394105965 2 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Isoprocarb 0.015073531487155269 2 +2,4,4'-Trichlorobiphenyl Isoprocarb 0.0448185055317059 4 +2,2',4,5,5'-Pentachlorobiphenyl Isoprocarb 0.03129117924400375 3 +2,3',4,4',5-Pentachlorobiphenyl Isoprocarb 0.03528322290247131 3 +2,2',3,4,4',5'-Hexachlorobiphenyl Isoprocarb 0.028853788487893585 3 +2,2',4,4',5,5'-Hexachlorobiphenyl Isoprocarb 0.10604122756839224 3 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Isoprocarb 0.023377269888168975 3 +2,2',5,5'-Tetrachlorobiphenyl Isoprocarb 0.03524584936001017 3 +2,3',4,6-Tetrachlorobiphenyl Isoprocarb 0.04217049655135773 4 +2,3',5',6-Tetrachlorobiphenyl Isoprocarb 0.03914406677688857 3 +2,2',3,4',5-Pentachlorobiphenyl Isoprocarb 0.03157499427651214 3 +2,3,3',4,5-Pentachlorobiphenyl Isoprocarb 0.035040869247972666 3 +3,3',4,5,5'-Pentachlorobiphenyl Isoprocarb 0.03449030377628916 3 +2,3',4,4',5',6-Hexachlorobiphenyl Isoprocarb 0.028856496833763075 3 +2,3,3',4,5,6-Hexachlorobiphenyl Isoprocarb 0.03167328967368472 4 +2,3,3',4',5',6-Hexachlorobiphenyl Isoprocarb 0.028488459266357652 3 +2,3,3',4',5,6-Hexachlorobiphenyl Isoprocarb 0.022287444835818924 2 +2,3,3',4',5,5',6-Heptachlorobiphenyl Isoprocarb 0.020238514940510065 3 +trans-Prallethrin Isoprocarb 0.00019878922390569468 1 +cis-Resmethrin Isoprocarb 0.0006089887598040269 1 +Fenpropathrin Isoprocarb 0.0006695518443911461 1 +Deltamethrin Isoprocarb 0.0009583247464189829 2 +Chlorpyrifos oxon Isoprocarb 0.004644072106743668 1 +trans-Cypermethrin_isomer1 Isoprocarb 0.00013636353499094247 1 +cis-Cypermethrin_isomer2 Isoprocarb 0.0005944756553822271 1 +cis-Cyfluthrin_isomer2 Isoprocarb 0.0023080099833259924 1 +trans-Cyfluthrin_Isomer2 Isoprocarb 0.002455239429859913 2 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Isoprocarb 0.004127686574085871 4 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Isoprocarb 0.0014810394684623687 2 +Estragole Isoprocarb 0.059022956262036325 8 +Benzyl benzoate Isoprocarb 0.0007091132613572448 1 +Benzyl cinnamate Isoprocarb 0.0036361969728325363 2 +Camphor Isoprocarb 0.086501172806786 7 +Eucalyptol Isoprocarb 0.02434080923296158 6 +Coumarin Isoprocarb 0.004422717378034927 2 +Limonene Isoprocarb 0.10435125181248102 7 +Isomethyl-alpha-ionone Isoprocarb 0.13062584481443734 6 +delta-Iraldeine Isoprocarb 0.006179771732548211 4 +Safrole Isoprocarb 0.05381973390967904 9 +Cashmeran Isoprocarb 0.057735853789417466 8 +Celestolide Isoprocarb 0.06657223395299919 6 +Phantolide Isoprocarb 0.015340968407862136 4 +Propham Isoprocarb 0.055519692885148346 3 +Propoxur Isoprocarb 0.004739893189506727 3 +Isoprocarb Isoprocarb 0.9999999999999999 14 +Linuron Isoprocarb 0.01156875489372876 4 +Metobromuron Isoprocarb 0.016447384304225633 3 +Monolinuron Isoprocarb 0.005964224475744719 3 +Pirimicarb Isoprocarb 0.015086458279527194 1 +Benalaxyl Isoprocarb 0.004992538610166923 1 +Boscalid Isoprocarb 0.0024292533728764287 1 +Myclobutanil Isoprocarb 0.04848462056726402 5 +Oxadixyl Isoprocarb 7.849525238555396e-05 1 +Picoxystrobin Isoprocarb 0.000242805121390597 1 +Terbumeton Isoprocarb 0.060013855132069 7 +Enilconazole Isoprocarb 0.0024708556209686316 1 +Acibenzolar-S-methyl Isoprocarb 0.0025004537341434332 2 +Bupirimate Isoprocarb 0.02497918124819649 2 +Buprofezin Isoprocarb 0.0011562401860819814 2 +Ethofumesate Isoprocarb 0.000849016367431184 1 +Fenamidone Isoprocarb 0.044272293314883686 3 +Perylene Linuron 0.010317618084000975 1 +Phenanthrene Linuron 0.01008669582871677 5 +Anthracene Linuron 0.02070053140643627 6 +Acenaphthene Linuron 8.369136893103023e-05 1 +Fluoranthene Linuron 0.025743491171773363 4 +Pyrene Linuron 0.020506544251923407 4 +para-Terphenyl Linuron 0.042371331866731754 1 +Benzo[b]naphtho[2,1-d]thiophene Linuron 0.004252501389339706 3 +2,3-Benzofluorene Linuron 0.0017579415949041455 3 +Benzofluoranthene Linuron 0.019332594819788655 2 +Benzo(k)fluoranthene Linuron 0.01596752237072134 2 +Indeno[1,2,3-cd]pyrene Linuron 0.04233728793705003 7 +Dibenzanthracene Linuron 0.03246871478787902 4 +Benzophenone Linuron 0.021886692422782194 7 +4-Methylbenzophenone Linuron 0.0098587377580896 3 +2,4,6-Tribromophenol Linuron 0.0030145134913660016 4 +2,6-Dichloro-4-nitroaniline Linuron 0.015688697116478374 19 +1-Methylphenanthrene Linuron 0.00218881657837205 2 +Triclosan Linuron 0.0589305229070079 24 +Drometrizole Linuron 0.03690883046106556 12 +Enzacamene Linuron 0.21456324448434813 50 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Linuron 0.00021742556087881725 1 +1,2,7,9-Tetrachlorodibenzofuran Linuron 0.1627925237698808 13 +2,2',3,4,5,5',6-Heptachlorobiphenyl Linuron 0.02839761186139692 14 +2,4,6-Trichlorobiphenyl Linuron 0.027154490951158645 18 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Linuron 0.024067575579163808 12 +Mirex Linuron 0.004488696849470855 8 +beta-Hexachlorocyclohexane Linuron 0.4044704911578546 32 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Linuron 0.013132746724895774 15 +Lindane Linuron 0.019188917633993774 17 +delta-Hexachlorocyclohexane Linuron 0.02015581955149134 17 +epsilon-Hexachlorocyclohexane Linuron 0.014748543845768661 15 +Pentachlorobenzene Linuron 0.06398630297857756 12 +Hexachlorobenzene Linuron 0.034811348479296685 12 +2,4'-Dichlorodiphenyldichloroethylene Linuron 0.011511876548123483 13 +2,4'-Dichlorodiphenyldichloroethane Linuron 0.08171107310082915 21 +2,4'-Dichlorodiphenyltrichloroethane Linuron 0.02518513298384009 18 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Linuron 0.24922961643077501 17 +2,4,4'-Trichlorobiphenyl Linuron 0.03004317275338744 10 +2,2',4,5,5'-Pentachlorobiphenyl Linuron 0.025338088600625096 15 +2,3',4,4',5-Pentachlorobiphenyl Linuron 0.02667316725358254 11 +2,2',3,4,4',5'-Hexachlorobiphenyl Linuron 0.02564622125543614 13 +2,2',4,4',5,5'-Hexachlorobiphenyl Linuron 0.008922076603808959 16 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Linuron 0.028779674544305 12 +2,2',5,5'-Tetrachlorobiphenyl Linuron 0.02842282944191421 18 +2,3',4,6-Tetrachlorobiphenyl Linuron 0.03224080681903614 17 +2,3',5',6-Tetrachlorobiphenyl Linuron 0.027313251250188752 13 +2,2',3,4',5-Pentachlorobiphenyl Linuron 0.02618309823350622 16 +2,3,3',4,5-Pentachlorobiphenyl Linuron 0.02944725655755576 9 +3,3',4,5,5'-Pentachlorobiphenyl Linuron 0.028464144416020767 10 +2,3',4,4',5',6-Hexachlorobiphenyl Linuron 0.026821348996836913 11 +2,3,3',4,5,6-Hexachlorobiphenyl Linuron 0.030894265429550885 17 +2,3,3',4',5',6-Hexachlorobiphenyl Linuron 0.031277411566755876 13 +2,3,3',4',5,6-Hexachlorobiphenyl Linuron 0.02445141076628298 9 +2,3,3',4',5,5',6-Heptachlorobiphenyl Linuron 0.029899646220785284 12 +cis-Prallethrin Linuron 0.20611862545431398 19 +trans-Prallethrin Linuron 0.03557504466901974 18 +cis-Resmethrin Linuron 0.005768712958645829 3 +trans-Resmethrin Linuron 0.0037174825292786593 11 +cis-Tetramethrin Linuron 0.26951751611744595 10 +trans-Tetramethrin Linuron 0.248936802285926 3 +Bifenthrin Linuron 0.040839790784562964 6 +Fenpropathrin Linuron 0.025904242672084774 8 +cis-Phenothrin Linuron 0.06671355289887124 9 +trans-Phenothrin Linuron 0.061002227716305264 10 +cis-Cyphenothrin Linuron 0.005894779652474159 3 +Flucythrinate_isomer2 Linuron 4.73872724487879e-05 1 +trans-Fenvalerate Linuron 0.00017951925867344787 1 +Deltamethrin Linuron 0.010013938181820756 11 +Chlorpyrifos oxon Linuron 0.055048620907352346 30 +Transfluthrin Linuron 0.04630044361999903 9 +cis-Permethrin Linuron 0.0006017675605650905 3 +trans-Permethrin Linuron 0.00025916682633223063 2 +cis-Allethrin Linuron 0.05573590182859908 20 +trans-Allethrin Linuron 0.07990049449695555 12 +cis-Cypermethrin_isomer1 Linuron 0.0014547898623853096 4 +trans-Cypermethrin_isomer1 Linuron 0.0045166283890998825 5 +cis-Cypermethrin_isomer2 Linuron 0.005942095064500172 9 +trans-Cypermethrin_isomer2 Linuron 0.010569726845117594 9 +cis-Cyfluthrin_isomer1 Linuron 0.016169438492579864 9 +trans-Cyfluthrin_isomer1 Linuron 0.010382820139861684 5 +cis-Cyfluthrin_isomer2 Linuron 0.009448765707633443 4 +trans-Cyfluthrin_Isomer2 Linuron 0.009641236628492419 7 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Linuron 0.08835573997383238 15 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Linuron 0.046706192017792594 17 +Estragole Linuron 0.017925536945550394 8 +Benzyl benzoate Linuron 0.081172800050816 8 +Benzyl cinnamate Linuron 0.10510882437336186 19 +Benzyl salicylate Linuron 0.033548264674501525 6 +Camphor Linuron 0.07336538446123923 10 +Eucalyptol Linuron 0.17699836766677965 13 +Coumarin Linuron 0.01281145759743263 4 +Limonene Linuron 0.04129307423916237 6 +Isomethyl-alpha-ionone Linuron 0.09591527749656596 15 +delta-Iraldeine Linuron 0.022069574460263232 9 +Safrole Linuron 0.1188253677225583 14 +Cashmeran Linuron 0.19256255215253187 28 +Celestolide Linuron 0.07538370423659022 18 +Phantolide Linuron 0.07920691502704903 19 +Iprovalicarb isomer 2 Linuron 0.020262797243814083 8 +Propham Linuron 0.31274896975998434 8 +Propoxur Linuron 0.014022791946475889 4 +Thiobencarb Linuron 0.007657232554608608 6 +Isoprocarb Linuron 0.01156875489372876 4 +Linuron Linuron 1.0 126 +Metobromuron Linuron 0.6193499679340118 37 +Monolinuron Linuron 0.7666705483392919 32 +Pirimicarb Linuron 0.028604268248833394 8 +Benalaxyl Linuron 0.06208206210330023 10 +Benzoximate Linuron 0.02124634795772395 11 +Boscalid Linuron 0.013639259688898848 12 +Butafenacil Linuron 0.006574361584404939 1 +Myclobutanil Linuron 0.09478988038380835 30 +Oxadixyl Linuron 0.11421815635116618 21 +Picoxystrobin Linuron 0.007138918021013171 8 +Piperonyl butoxide Linuron 0.012539647869591388 3 +Terbumeton Linuron 0.03790832168544808 12 +Rotenone Linuron 0.0030460069036164937 4 +Enilconazole Linuron 0.3426511514359769 20 +Acibenzolar-S-methyl Linuron 0.0013359603869192334 6 +Bupirimate Linuron 0.2352467783639487 18 +Buprofezin Linuron 0.05152306966785904 19 +Carboxin Linuron 0.005072509722351495 9 +Ethofumesate Linuron 0.1164944277710488 27 +Fenamidone Linuron 0.04061042591948574 11 +Perylene Metobromuron 0.007456310296289823 2 +Phenanthrene Metobromuron 0.012059246124089654 2 +Anthracene Metobromuron 0.025629565676368357 3 +Fluoranthene Metobromuron 0.019749188040993945 4 +Pyrene Metobromuron 0.018410088962934577 4 +para-Terphenyl Metobromuron 0.020984181305198225 3 +Benzo[b]naphtho[2,1-d]thiophene Metobromuron 0.005565357476633588 5 +Benzofluoranthene Metobromuron 0.013567389571225438 2 +Benzo(k)fluoranthene Metobromuron 0.01112608068685151 2 +Indeno[1,2,3-cd]pyrene Metobromuron 0.02074453715226917 2 +Dibenzanthracene Metobromuron 0.029385061735434596 3 +Benzophenone Metobromuron 0.028341866817288522 5 +4-Methylbenzophenone Metobromuron 0.01318363063567062 3 +2,4,6-Tribromophenol Metobromuron 0.00343497390741371 3 +2,6-Dichloro-4-nitroaniline Metobromuron 0.02286462409388302 8 +1-Methylphenanthrene Metobromuron 7.622711136902015e-05 1 +Triclosan Metobromuron 0.025125070914837 11 +Drometrizole Metobromuron 0.02895252294883865 3 +Enzacamene Metobromuron 0.17155253084847463 23 +Octrizole Metobromuron 0.000102076939645865 1 +1,2,7,9-Tetrachlorodibenzofuran Metobromuron 0.16557460257727052 6 +2,2',3,4,5,5',6-Heptachlorobiphenyl Metobromuron 0.004030421024839044 8 +2,4,6-Trichlorobiphenyl Metobromuron 0.0018022139004969784 6 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Metobromuron 0.0031537071497631172 5 +Mirex Metobromuron 0.0008065454157890009 4 +beta-Hexachlorocyclohexane Metobromuron 0.42796926620458153 14 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Metobromuron 0.01374100729901456 8 +Lindane Metobromuron 0.018687149897416017 9 +delta-Hexachlorocyclohexane Metobromuron 0.018953564227267378 8 +epsilon-Hexachlorocyclohexane Metobromuron 0.015991659635976888 9 +Pentachlorobenzene Metobromuron 0.004663929852637134 5 +Hexachlorobenzene Metobromuron 0.007090789483853524 6 +2,4'-Dichlorodiphenyldichloroethylene Metobromuron 0.010140520675356382 5 +2,4'-Dichlorodiphenyldichloroethane Metobromuron 0.029509793034788664 7 +2,4'-Dichlorodiphenyltrichloroethane Metobromuron 0.004942836510410456 7 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Metobromuron 0.15072784309403164 3 +2,4,4'-Trichlorobiphenyl Metobromuron 0.001887675653137606 4 +2,2',4,5,5'-Pentachlorobiphenyl Metobromuron 0.003176234545645459 8 +2,3',4,4',5-Pentachlorobiphenyl Metobromuron 0.0035826023315290436 5 +2,2',3,4,4',5'-Hexachlorobiphenyl Metobromuron 0.004009685475384059 8 +2,2',4,4',5,5'-Hexachlorobiphenyl Metobromuron 0.0011300410175280353 9 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Metobromuron 0.004928117013561577 9 +2,2',5,5'-Tetrachlorobiphenyl Metobromuron 0.02251519817276072 8 +2,3',4,6-Tetrachlorobiphenyl Metobromuron 0.026953594820054216 7 +2,3',5',6-Tetrachlorobiphenyl Metobromuron 0.022827242709792906 5 +2,2',3,4',5-Pentachlorobiphenyl Metobromuron 0.0033797844771960013 10 +2,3,3',4,5-Pentachlorobiphenyl Metobromuron 0.003056908086860228 4 +3,3',4,5,5'-Pentachlorobiphenyl Metobromuron 0.003360787856046029 5 +2,3',4,4',5',6-Hexachlorobiphenyl Metobromuron 0.004318906836136513 7 +2,3,3',4,5,6-Hexachlorobiphenyl Metobromuron 0.004608213127362392 7 +2,3,3',4',5',6-Hexachlorobiphenyl Metobromuron 0.004305762294687494 6 +2,3,3',4',5,6-Hexachlorobiphenyl Metobromuron 0.002571588153407742 3 +2,3,3',4',5,5',6-Heptachlorobiphenyl Metobromuron 0.0046086158962365025 6 +cis-Prallethrin Metobromuron 0.015074991726170276 9 +trans-Prallethrin Metobromuron 0.024779281420645814 11 +cis-Resmethrin Metobromuron 0.004251016141452469 2 +trans-Resmethrin Metobromuron 0.004317261931294845 6 +cis-Tetramethrin Metobromuron 0.0075675652247256045 4 +Bifenthrin Metobromuron 0.00805786020579944 5 +Fenpropathrin Metobromuron 0.012100889258251571 3 +cis-Phenothrin Metobromuron 0.0033373743854540456 7 +trans-Phenothrin Metobromuron 0.003024272837396158 5 +Deltamethrin Metobromuron 0.013755744055382055 7 +Chlorpyrifos oxon Metobromuron 0.017035326005392013 13 +Tefluthrin Metobromuron 0.0006903341955050081 1 +Transfluthrin Metobromuron 0.0004206991830030622 2 +cis-Permethrin Metobromuron 0.0003343381387406058 1 +trans-Permethrin Metobromuron 0.0004141521444118018 1 +cis-Allethrin Metobromuron 0.003919258939211482 8 +trans-Allethrin Metobromuron 0.004772695470138595 7 +cis-Cypermethrin_isomer1 Metobromuron 0.0007363948094985867 3 +trans-Cypermethrin_isomer1 Metobromuron 0.0006999253634592499 3 +cis-Cypermethrin_isomer2 Metobromuron 0.005155640255449663 5 +trans-Cypermethrin_isomer2 Metobromuron 0.011515898016071729 4 +cis-Cyfluthrin_isomer1 Metobromuron 0.006419300358621929 5 +trans-Cyfluthrin_isomer1 Metobromuron 0.00010181826852271709 1 +cis-Cyfluthrin_isomer2 Metobromuron 0.014384271971332664 3 +trans-Cyfluthrin_Isomer2 Metobromuron 0.010632031996992088 4 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Metobromuron 0.05728050638525074 6 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Metobromuron 0.024773924964690643 9 +Estragole Metobromuron 0.011701742060946402 6 +Benzyl benzoate Metobromuron 0.0015721567883624765 4 +Benzyl cinnamate Metobromuron 0.027890722016884202 6 +Benzyl salicylate Metobromuron 0.0012843596878092055 1 +Camphor Metobromuron 0.07484594524539298 9 +Eucalyptol Metobromuron 0.18938849313357664 12 +Coumarin Metobromuron 0.000881045232078138 2 +Limonene Metobromuron 0.04425886296909089 4 +Isomethyl-alpha-ionone Metobromuron 0.05811515039753967 12 +delta-Iraldeine Metobromuron 0.0270941874456185 9 +Safrole Metobromuron 0.15970719790948743 11 +Cashmeran Metobromuron 0.15965203637335912 22 +Celestolide Metobromuron 0.06800832937863181 16 +Phantolide Metobromuron 0.08281724856940796 17 +Iprovalicarb isomer 2 Metobromuron 0.004421497098125223 4 +Propham Metobromuron 0.5369579716390854 8 +Propoxur Metobromuron 0.004522690537421012 1 +Thiobencarb Metobromuron 0.03619277378204091 6 +Isoprocarb Metobromuron 0.016447384304225633 3 +Linuron Metobromuron 0.6193499679340118 37 +Metobromuron Metobromuron 1.0 53 +Monolinuron Metobromuron 0.7249600183515649 20 +Pirimicarb Metobromuron 0.03755129142924364 8 +Benalaxyl Metobromuron 0.02628127058527895 4 +Benzoximate Metobromuron 0.005447459430871628 5 +Boscalid Metobromuron 0.004486623084080125 7 +Butafenacil Metobromuron 0.01625957481844332 1 +Myclobutanil Metobromuron 0.0012386705068442104 3 +Oxadixyl Metobromuron 0.03576289629944373 7 +Picoxystrobin Metobromuron 0.0029775965222948297 4 +Terbumeton Metobromuron 0.029678955704750355 11 +Rotenone Metobromuron 0.0003303955065981577 4 +Enilconazole Metobromuron 0.007293639258303489 6 +Acibenzolar-S-methyl Metobromuron 0.00042776050842028554 4 +Bupirimate Metobromuron 0.050710701439935356 5 +Buprofezin Metobromuron 0.021168832217863164 9 +Carboxin Metobromuron 0.0024276706943108114 3 +Ethofumesate Metobromuron 0.013509973424897055 10 +Fenamidone Metobromuron 0.052801064317870655 8 +Perylene Monolinuron 0.015775168176517546 3 +Phenanthrene Monolinuron 0.018633702411655677 3 +Anthracene Monolinuron 0.03420478498976025 4 +Acenaphthene Monolinuron 0.0002048239156450122 1 +Fluoranthene Monolinuron 0.04384691351695491 4 +Pyrene Monolinuron 0.035862541325707306 4 +para-Terphenyl Monolinuron 0.06633514556784773 2 +Benzo[b]naphtho[2,1-d]thiophene Monolinuron 0.001908384788913328 1 +2,3-Benzofluorene Monolinuron 0.001502729562408394 3 +Benzofluoranthene Monolinuron 0.029414258061731473 3 +Benzo(k)fluoranthene Monolinuron 0.02339518395643066 3 +Indeno[1,2,3-cd]pyrene Monolinuron 0.03790188864361993 2 +Dibenzanthracene Monolinuron 0.05371039403279586 3 +Benzophenone Monolinuron 0.021832026442691537 5 +4-Methylbenzophenone Monolinuron 0.010580008009848983 3 +2,4,6-Tribromophenol Monolinuron 0.001543096953656982 2 +2,6-Dichloro-4-nitroaniline Monolinuron 0.015512166176950499 7 +1-Methylphenanthrene Monolinuron 0.001041810100763989 3 +Triclosan Monolinuron 0.03249603248231046 11 +Drometrizole Monolinuron 0.0117486240344846 5 +Enzacamene Monolinuron 0.17814970864995014 27 +1,2,7,9-Tetrachlorodibenzofuran Monolinuron 0.13779618382341757 5 +2,2',3,4,5,5',6-Heptachlorobiphenyl Monolinuron 0.027660841679901838 2 +2,4,6-Trichlorobiphenyl Monolinuron 0.007562544901679574 4 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Monolinuron 0.018825634961797913 3 +Mirex Monolinuron 0.0011975009597364244 1 +beta-Hexachlorocyclohexane Monolinuron 0.5172816435067169 20 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Monolinuron 0.013759072718268234 7 +Lindane Monolinuron 0.018343836935627432 9 +delta-Hexachlorocyclohexane Monolinuron 0.0184746461219171 8 +epsilon-Hexachlorocyclohexane Monolinuron 0.014602093567624614 8 +Pentachlorobenzene Monolinuron 0.02707131584421272 7 +Hexachlorobenzene Monolinuron 0.014051083593867732 3 +2,4'-Dichlorodiphenyldichloroethylene Monolinuron 0.014820274764330567 2 +2,4'-Dichlorodiphenyldichloroethane Monolinuron 0.08096843634401947 11 +2,4'-Dichlorodiphenyltrichloroethane Monolinuron 0.012337658514621052 6 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Monolinuron 0.199664823675561 5 +2,4,4'-Trichlorobiphenyl Monolinuron 0.006857751302727663 2 +2,2',4,5,5'-Pentachlorobiphenyl Monolinuron 0.020516351402520352 3 +2,3',4,4',5-Pentachlorobiphenyl Monolinuron 0.020086614320366514 2 +2,2',3,4,4',5'-Hexachlorobiphenyl Monolinuron 0.02479608576504312 4 +2,2',4,4',5,5'-Hexachlorobiphenyl Monolinuron 0.0014770807946401826 5 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Monolinuron 0.02787377874606952 4 +2,2',5,5'-Tetrachlorobiphenyl Monolinuron 0.013411921343990739 4 +2,3',4,6-Tetrachlorobiphenyl Monolinuron 0.014040328275677446 4 +2,3',5',6-Tetrachlorobiphenyl Monolinuron 0.014533311750232467 2 +2,2',3,4',5-Pentachlorobiphenyl Monolinuron 0.019643898999420425 3 +2,3,3',4,5-Pentachlorobiphenyl Monolinuron 0.021116511063135213 3 +3,3',4,5,5'-Pentachlorobiphenyl Monolinuron 0.020837177564105525 2 +2,3',4,4',5',6-Hexachlorobiphenyl Monolinuron 0.026243645246822322 4 +2,3,3',4,5,6-Hexachlorobiphenyl Monolinuron 0.025796469064046073 4 +2,3,3',4',5',6-Hexachlorobiphenyl Monolinuron 0.02637001168024004 4 +2,3,3',4',5,6-Hexachlorobiphenyl Monolinuron 0.02517421773392762 3 +2,3,3',4',5,5',6-Heptachlorobiphenyl Monolinuron 0.02986353741517431 3 +cis-Prallethrin Monolinuron 0.0016705890153462064 2 +trans-Prallethrin Monolinuron 0.014204905128439953 2 +cis-Resmethrin Monolinuron 0.006675381988716861 2 +cis-Tetramethrin Monolinuron 0.009432451240729929 4 +Fenpropathrin Monolinuron 0.02007788331039619 5 +cis-Phenothrin Monolinuron 0.0002691515664655817 1 +trans-Phenothrin Monolinuron 0.0004302521582483246 2 +trans-Fenvalerate Monolinuron 0.0005272180282351812 1 +Deltamethrin Monolinuron 0.009810422644112467 6 +Chlorpyrifos oxon Monolinuron 0.049283177272492276 17 +Transfluthrin Monolinuron 0.0008079311628893203 1 +cis-Allethrin Monolinuron 0.0004953177734291933 1 +trans-Allethrin Monolinuron 0.00011236985236929313 1 +cis-Cypermethrin_isomer1 Monolinuron 0.0025399081072247794 3 +trans-Cypermethrin_isomer1 Monolinuron 0.001042900087916203 3 +cis-Cypermethrin_isomer2 Monolinuron 0.003712200887405521 4 +trans-Cypermethrin_isomer2 Monolinuron 0.013735694105927784 6 +cis-Cyfluthrin_isomer1 Monolinuron 0.007261793569238668 4 +cis-Cyfluthrin_isomer2 Monolinuron 0.007039130696818202 3 +trans-Cyfluthrin_Isomer2 Monolinuron 0.015199451421259842 6 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Monolinuron 0.07313484543776518 11 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Monolinuron 0.0363576374983543 13 +Estragole Monolinuron 0.0033381013917487073 2 +Benzyl benzoate Monolinuron 0.006730879468682073 3 +Benzyl cinnamate Monolinuron 0.026145497420337296 7 +Benzyl salicylate Monolinuron 0.019363576654487097 3 +Camphor Monolinuron 0.03494961453834738 6 +Eucalyptol Monolinuron 0.1543074888611477 8 +Coumarin Monolinuron 0.0009306408109897881 1 +Limonene Monolinuron 0.01409302157650144 3 +Isomethyl-alpha-ionone Monolinuron 0.13803916586095968 13 +delta-Iraldeine Monolinuron 0.024582666786458957 8 +Safrole Monolinuron 0.06667573240637532 8 +Cashmeran Monolinuron 0.22332375918419792 25 +Celestolide Monolinuron 0.0926282698072325 16 +Phantolide Monolinuron 0.09558797226093148 16 +Propham Monolinuron 0.2634770162538483 8 +Propoxur Monolinuron 0.002110658511031734 1 +Thiobencarb Monolinuron 0.007902791893818631 6 +Isoprocarb Monolinuron 0.005964224475744719 3 +Linuron Monolinuron 0.7666705483392919 32 +Metobromuron Monolinuron 0.7249600183515649 20 +Monolinuron Monolinuron 1.0 49 +Pirimicarb Monolinuron 0.03787882126232982 8 +Benalaxyl Monolinuron 0.011911370881903489 5 +Boscalid Monolinuron 0.005196217378431075 5 +Butafenacil Monolinuron 0.022631493480589016 2 +Myclobutanil Monolinuron 0.04673624859378705 11 +Oxadixyl Monolinuron 0.10233511304834889 10 +Picoxystrobin Monolinuron 0.0025174963496894403 3 +Terbumeton Monolinuron 0.028521883972673405 14 +Rotenone Monolinuron 0.00011512419350625265 1 +Enilconazole Monolinuron 0.07635196737175576 8 +Acibenzolar-S-methyl Monolinuron 0.0044533557839981875 6 +Bupirimate Monolinuron 0.0984755286224409 9 +Buprofezin Monolinuron 0.04405808356882292 8 +Carboxin Monolinuron 0.0035846784505456394 4 +Ethofumesate Monolinuron 0.03985367849716299 8 +Fenamidone Monolinuron 0.03570076858640123 5 +Perylene Pirimicarb 0.005765295246724256 1 +Fluoranthene Pirimicarb 0.013861316399325375 3 +Pyrene Pirimicarb 0.014483289299887037 3 +para-Terphenyl Pirimicarb 0.010210863787264246 3 +Benzo[b]naphtho[2,1-d]thiophene Pirimicarb 0.06801626017441399 3 +Benzofluoranthene Pirimicarb 0.00768407773601373 1 +Benzo(k)fluoranthene Pirimicarb 0.0045574295693358415 1 +Dibenzanthracene Pirimicarb 0.006445798274068568 1 +Benzophenone Pirimicarb 0.00020320825945838042 1 +4-Methylbenzophenone Pirimicarb 0.003078902073190011 2 +2,6-Dichloro-4-nitroaniline Pirimicarb 0.008645399658938355 2 +Triclosan Pirimicarb 0.0050301528187423625 2 +Drometrizole Pirimicarb 0.03422398201594821 2 +Enzacamene Pirimicarb 0.06314741819852944 11 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Pirimicarb 0.01398580030683267 1 +Octrizole Pirimicarb 0.11012292210120955 2 +2,4,6-Trichlorobiphenyl Pirimicarb 0.022999000052650157 2 +beta-Hexachlorocyclohexane Pirimicarb 0.0157238896495793 8 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Pirimicarb 0.03151376355050493 4 +Lindane Pirimicarb 0.031348353490019444 4 +delta-Hexachlorocyclohexane Pirimicarb 0.0302782984374705 4 +epsilon-Hexachlorocyclohexane Pirimicarb 0.03202608005394522 4 +Pentachlorobenzene Pirimicarb 0.016149668647465084 1 +2,4'-Dichlorodiphenyldichloroethylene Pirimicarb 0.0013548840078011967 1 +2,4'-Dichlorodiphenyldichloroethane Pirimicarb 0.01230225873971615 3 +2,4,4'-Trichlorobiphenyl Pirimicarb 0.019977855920246722 2 +2,3',4,6-Tetrachlorobiphenyl Pirimicarb 0.001241461819593499 1 +2,3,3',4,5,6-Hexachlorobiphenyl Pirimicarb 0.0009654194762753057 1 +trans-Prallethrin Pirimicarb 0.017644649262157384 3 +cis-Resmethrin Pirimicarb 0.009846931099877181 3 +cis-Tetramethrin Pirimicarb 0.002291361263508933 4 +Fenpropathrin Pirimicarb 0.005489313304412324 4 +cis-Cyphenothrin Pirimicarb 0.007766235984838824 2 +Flucythrinate_isomer2 Pirimicarb 0.0015007656184141316 1 +Deltamethrin Pirimicarb 0.002291105965288626 2 +Chlorpyrifos oxon Pirimicarb 0.0032029926833771704 3 +Transfluthrin Pirimicarb 0.0004141659971184457 1 +cis-Cypermethrin_isomer1 Pirimicarb 0.00011326367457524984 1 +cis-Cypermethrin_isomer2 Pirimicarb 0.00153031854275846 3 +trans-Cypermethrin_isomer2 Pirimicarb 0.016190566969562892 4 +cis-Cyfluthrin_isomer1 Pirimicarb 0.0006191237816246069 2 +cis-Cyfluthrin_isomer2 Pirimicarb 0.0037459159526316414 3 +trans-Cyfluthrin_Isomer2 Pirimicarb 0.004071313128892921 4 +Estragole Pirimicarb 0.028565421918861463 3 +Benzyl benzoate Pirimicarb 0.00458253827586321 1 +Benzyl cinnamate Pirimicarb 0.008922914331430566 2 +Camphor Pirimicarb 0.11374264739332976 4 +Eucalyptol Pirimicarb 0.027570508816693935 4 +Coumarin Pirimicarb 0.01124426499569187 1 +Limonene Pirimicarb 0.011517472203246696 1 +Isomethyl-alpha-ionone Pirimicarb 0.11351714026470461 10 +delta-Iraldeine Pirimicarb 0.023894968604305514 6 +Safrole Pirimicarb 0.008671189566536881 5 +Cashmeran Pirimicarb 0.06125056214055917 13 +Celestolide Pirimicarb 0.049816390938421266 10 +Phantolide Pirimicarb 0.025335957533872633 11 +Propham Pirimicarb 0.021061774583001684 2 +Thiobencarb Pirimicarb 0.0008878221176441853 2 +Isoprocarb Pirimicarb 0.015086458279527194 1 +Linuron Pirimicarb 0.028604268248833394 8 +Metobromuron Pirimicarb 0.03755129142924364 8 +Monolinuron Pirimicarb 0.03787882126232982 8 +Pirimicarb Pirimicarb 0.9999999999999998 18 +Benalaxyl Pirimicarb 0.0002397945855258544 1 +Boscalid Pirimicarb 0.0015262856315098124 1 +Butafenacil Pirimicarb 0.004012067234873539 1 +Oxadixyl Pirimicarb 0.024973939356522378 6 +Picoxystrobin Pirimicarb 0.0007044079244473491 1 +Terbumeton Pirimicarb 0.05687302807900165 10 +Rotenone Pirimicarb 0.00023482926304827507 1 +Enilconazole Pirimicarb 0.0015524240797304071 1 +Acibenzolar-S-methyl Pirimicarb 0.00015157986094048714 1 +Bupirimate Pirimicarb 0.01763576266075145 4 +Buprofezin Pirimicarb 0.009412328169609475 6 +Carboxin Pirimicarb 0.0011872192389577802 2 +Ethofumesate Pirimicarb 0.0012060403391046337 3 +Fenamidone Pirimicarb 0.09776996663893509 6 +Phenanthrene Benalaxyl 0.007115971263981665 2 +Anthracene Benalaxyl 0.0074967938234605045 2 +para-Terphenyl Benalaxyl 0.001400184285482171 1 +Benzo[b]naphtho[2,1-d]thiophene Benalaxyl 0.022152418613725227 3 +2,3-Benzofluorene Benalaxyl 0.0012307452192194589 1 +Indeno[1,2,3-cd]pyrene Benalaxyl 0.00281828068463243 1 +Benzophenone Benalaxyl 7.88350181013205e-05 1 +4-Methylbenzophenone Benalaxyl 0.03436731446866057 5 +2,6-Dichloro-4-nitroaniline Benalaxyl 0.0027275292811651157 1 +Triclosan Benalaxyl 0.002517368280237758 3 +Drometrizole Benalaxyl 0.020226895623845446 5 +Enzacamene Benalaxyl 0.09622504755636599 16 +Octrizole Benalaxyl 0.000860364712220325 2 +1,2,7,9-Tetrachlorodibenzofuran Benalaxyl 0.017385042866890847 2 +2,2',3,4,5,5',6-Heptachlorobiphenyl Benalaxyl 0.0006770770512204228 1 +2,4,6-Trichlorobiphenyl Benalaxyl 0.0016193147597556225 2 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Benalaxyl 0.0002467267592021937 1 +beta-Hexachlorocyclohexane Benalaxyl 0.01860892492806084 7 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Benalaxyl 0.006068306836302125 8 +Lindane Benalaxyl 0.006382304538757226 8 +delta-Hexachlorocyclohexane Benalaxyl 0.006018216655174427 8 +epsilon-Hexachlorocyclohexane Benalaxyl 0.008721344167854087 9 +Pentachlorobenzene Benalaxyl 0.0014501108432495634 1 +Hexachlorobenzene Benalaxyl 0.0009105051601250171 1 +2,4'-Dichlorodiphenyldichloroethylene Benalaxyl 0.0010467369179248426 1 +2,4'-Dichlorodiphenyldichloroethane Benalaxyl 0.0028592907684475864 3 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Benalaxyl 0.029730651023019788 2 +2,4,4'-Trichlorobiphenyl Benalaxyl 0.0016012536860183643 1 +2,2',4,5,5'-Pentachlorobiphenyl Benalaxyl 0.0018012430827600778 2 +2,3',4,4',5-Pentachlorobiphenyl Benalaxyl 0.0032196806551611505 2 +2,2',3,4,4',5'-Hexachlorobiphenyl Benalaxyl 0.001841463147867013 2 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Benalaxyl 0.0008979617719859008 1 +2,2',5,5'-Tetrachlorobiphenyl Benalaxyl 0.0017129146483228432 2 +2,3',4,6-Tetrachlorobiphenyl Benalaxyl 0.0013758037282516028 2 +2,3',5',6-Tetrachlorobiphenyl Benalaxyl 0.001279296066754329 2 +2,2',3,4',5-Pentachlorobiphenyl Benalaxyl 0.00187131798906763 2 +3,3',4,5,5'-Pentachlorobiphenyl Benalaxyl 0.0007255216601874955 1 +2,3',4,4',5',6-Hexachlorobiphenyl Benalaxyl 0.0005338041252609093 1 +2,3,3',4,5,6-Hexachlorobiphenyl Benalaxyl 0.0034940090981825777 2 +2,3,3',4',5',6-Hexachlorobiphenyl Benalaxyl 0.00035978143677749963 1 +cis-Prallethrin Benalaxyl 0.0005550138122744786 2 +trans-Prallethrin Benalaxyl 0.018914018261736408 7 +cis-Resmethrin Benalaxyl 0.004338878516638552 8 +cis-Tetramethrin Benalaxyl 0.023864483144651186 5 +trans-Tetramethrin Benalaxyl 0.021858803165012205 2 +Bifenthrin Benalaxyl 0.06306003095968411 3 +Fenpropathrin Benalaxyl 0.020797907472978355 9 +trans-Phenothrin Benalaxyl 0.0007405360275394202 1 +cis-Cyphenothrin Benalaxyl 0.026516861021745115 12 +cis-Fenvalerate Benalaxyl 0.0035342381965097524 3 +trans-Fenvalerate Benalaxyl 0.005929155149840509 5 +Deltamethrin Benalaxyl 0.009467909343296024 8 +Tefluthrin Benalaxyl 0.003734436018720288 6 +Transfluthrin Benalaxyl 0.012578604487485058 3 +cis-Permethrin Benalaxyl 0.0027916776509177644 3 +trans-Permethrin Benalaxyl 0.0035267421994938856 3 +cis-Allethrin Benalaxyl 0.0009212666154839001 3 +trans-Allethrin Benalaxyl 0.007669392914252736 5 +cis-Cypermethrin_isomer1 Benalaxyl 0.0028418607496978753 4 +trans-Cypermethrin_isomer1 Benalaxyl 0.0014806017389449194 3 +cis-Cypermethrin_isomer2 Benalaxyl 0.008866247902750823 7 +trans-Cypermethrin_isomer2 Benalaxyl 0.004029347426486155 6 +cis-Cyfluthrin_isomer1 Benalaxyl 0.01699756059465073 3 +trans-Cyfluthrin_isomer1 Benalaxyl 0.022515201619533527 6 +cis-Cyfluthrin_isomer2 Benalaxyl 0.015625415939106678 12 +trans-Cyfluthrin_Isomer2 Benalaxyl 0.0029851373392987264 3 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Benalaxyl 0.009671189100580535 3 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Benalaxyl 0.004583193350796727 3 +Estragole Benalaxyl 0.007853956177196432 3 +Benzyl benzoate Benalaxyl 0.04788150373556232 4 +Benzyl cinnamate Benalaxyl 0.027074675225030504 7 +Benzyl salicylate Benalaxyl 0.003136895062755154 2 +Camphor Benalaxyl 0.02118717974581474 2 +Eucalyptol Benalaxyl 0.011778712583081741 2 +Limonene Benalaxyl 0.01874905473700994 2 +Isomethyl-alpha-ionone Benalaxyl 0.0021279666440754993 1 +delta-Iraldeine Benalaxyl 0.0011718090427803854 4 +Safrole Benalaxyl 0.04340101210801542 3 +Cashmeran Benalaxyl 0.01212178946915655 8 +Celestolide Benalaxyl 0.0072099893350873545 6 +Phantolide Benalaxyl 0.009882111068225407 4 +Propham Benalaxyl 0.029785103947420417 3 +Thiobencarb Benalaxyl 0.0002867353790898464 1 +Isoprocarb Benalaxyl 0.004992538610166923 1 +Linuron Benalaxyl 0.06208206210330023 10 +Metobromuron Benalaxyl 0.02628127058527895 4 +Monolinuron Benalaxyl 0.011911370881903489 5 +Pirimicarb Benalaxyl 0.0002397945855258544 1 +Benalaxyl Benalaxyl 1.0 32 +Benzoximate Benalaxyl 0.00526041350674481 3 +Boscalid Benalaxyl 0.010860013807069687 4 +Myclobutanil Benalaxyl 0.024884068771567815 9 +Oxadixyl Benalaxyl 0.012709571377942075 8 +Picoxystrobin Benalaxyl 0.046798960965175385 12 +Piperonyl butoxide Benalaxyl 0.12277972322277153 9 +Terbumeton Benalaxyl 0.0009584015898713639 3 +Rotenone Benalaxyl 0.00044611660777967504 1 +Enilconazole Benalaxyl 0.10670045780240522 7 +Acibenzolar-S-methyl Benalaxyl 0.0004238918588736443 1 +Bupirimate Benalaxyl 0.08019477778972495 15 +Buprofezin Benalaxyl 0.010270629545162361 10 +Carboxin Benalaxyl 0.012639834188143148 4 +Ethofumesate Benalaxyl 0.11935916738712983 12 +Fenamidone Benalaxyl 0.04001833146441783 15 +Benzo[b]naphtho[2,1-d]thiophene Benzoximate 0.0013327015549893992 1 +Dibenzanthracene Benzoximate 0.003007844067592539 1 +Triclosan Benzoximate 0.013871445089488586 5 +Drometrizole Benzoximate 0.008662831766228314 3 +Enzacamene Benzoximate 0.008546594936683046 4 +1,2,7,9-Tetrachlorodibenzofuran Benzoximate 0.0030592019438880663 4 +2,2',3,4,5,5',6-Heptachlorobiphenyl Benzoximate 0.001848676723160002 3 +2,4,6-Trichlorobiphenyl Benzoximate 0.07094855159516404 5 +beta-Hexachlorocyclohexane Benzoximate 0.016317561370300878 12 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Benzoximate 0.005890634214785531 8 +Lindane Benzoximate 0.0067591183162215174 7 +delta-Hexachlorocyclohexane Benzoximate 0.0059650474902470775 6 +epsilon-Hexachlorocyclohexane Benzoximate 0.006771664210380946 7 +2,4'-Dichlorodiphenyldichloroethylene Benzoximate 0.0160368083876215 9 +2,4'-Dichlorodiphenyldichloroethane Benzoximate 0.000705535034193587 3 +2,4'-Dichlorodiphenyltrichloroethane Benzoximate 0.000626611432481046 3 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Benzoximate 0.009286815402292542 3 +2,4,4'-Trichlorobiphenyl Benzoximate 0.06071398423224621 3 +2,2',4,5,5'-Pentachlorobiphenyl Benzoximate 0.006118909631085401 5 +2,3',4,4',5-Pentachlorobiphenyl Benzoximate 0.007721702432947349 4 +2,2',3,4,4',5'-Hexachlorobiphenyl Benzoximate 0.00045989782231789706 3 +2,2',4,4',5,5'-Hexachlorobiphenyl Benzoximate 0.00027683606708356736 2 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Benzoximate 0.0015111663311204334 2 +2,2',5,5'-Tetrachlorobiphenyl Benzoximate 0.008610557703666215 8 +2,3',4,6-Tetrachlorobiphenyl Benzoximate 0.01108356448697125 6 +2,3',5',6-Tetrachlorobiphenyl Benzoximate 0.005131009018763247 4 +2,2',3,4',5-Pentachlorobiphenyl Benzoximate 0.005709189030118837 9 +2,3,3',4,5-Pentachlorobiphenyl Benzoximate 0.0017234207749020276 3 +3,3',4,5,5'-Pentachlorobiphenyl Benzoximate 0.006819468348648617 4 +2,3',4,4',5',6-Hexachlorobiphenyl Benzoximate 0.00026890739538112056 2 +2,3,3',4,5,6-Hexachlorobiphenyl Benzoximate 0.0012328519978618228 6 +2,3,3',4',5',6-Hexachlorobiphenyl Benzoximate 0.000985745768790445 5 +2,3,3',4',5,6-Hexachlorobiphenyl Benzoximate 0.0005853111415666565 3 +2,3,3',4',5,5',6-Heptachlorobiphenyl Benzoximate 0.0012422634679599299 2 +cis-Prallethrin Benzoximate 0.009629000344144953 4 +trans-Prallethrin Benzoximate 0.0825283934910909 18 +trans-Resmethrin Benzoximate 0.0009623968644113033 3 +cis-Tetramethrin Benzoximate 0.020804372696754416 6 +trans-Tetramethrin Benzoximate 0.01900705429550748 7 +Bifenthrin Benzoximate 0.030475240898806398 8 +cis-Phenothrin Benzoximate 0.005946421680212224 9 +trans-Phenothrin Benzoximate 0.005925039921300944 11 +Deltamethrin Benzoximate 0.006255003890685787 6 +Chlorpyrifos oxon Benzoximate 0.010651614574046574 5 +lambda-Cyhalothrin Benzoximate 0.010623947333627712 2 +Tefluthrin Benzoximate 0.0002165030836590117 1 +Transfluthrin Benzoximate 0.0322060175440023 6 +cis-Permethrin Benzoximate 0.0018683000753154848 3 +trans-Permethrin Benzoximate 0.001981534333270139 3 +cis-Allethrin Benzoximate 0.06522505921409599 13 +trans-Allethrin Benzoximate 0.003911574680003258 9 +cis-Cypermethrin_isomer1 Benzoximate 0.0016673811545776832 6 +trans-Cypermethrin_isomer1 Benzoximate 0.006386466914743852 5 +cis-Cypermethrin_isomer2 Benzoximate 0.00423412684946186 5 +trans-Cypermethrin_isomer2 Benzoximate 0.04722086684272756 15 +cis-Cyfluthrin_isomer1 Benzoximate 0.015097848372574928 10 +trans-Cyfluthrin_isomer1 Benzoximate 0.020443429901188647 9 +cis-Cyfluthrin_isomer2 Benzoximate 0.01321130021882756 5 +trans-Cyfluthrin_Isomer2 Benzoximate 0.03712867401059896 8 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Benzoximate 0.006984621345711361 4 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Benzoximate 0.0039830029746825805 2 +Benzyl cinnamate Benzoximate 0.09021353451917846 7 +Phantolide Benzoximate 0.000994855137074681 1 +Iprovalicarb isomer 2 Benzoximate 0.010591744237084892 8 +Thiobencarb Benzoximate 0.005802177578551486 1 +Linuron Benzoximate 0.02124634795772395 11 +Metobromuron Benzoximate 0.005447459430871628 5 +Benalaxyl Benzoximate 0.00526041350674481 3 +Benzoximate Benzoximate 1.0 35 +Boscalid Benzoximate 0.046071388639431256 8 +Myclobutanil Benzoximate 0.03605520404533714 8 +Oxadixyl Benzoximate 0.7395950593898715 14 +Picoxystrobin Benzoximate 0.0006584963497945016 2 +Rotenone Benzoximate 0.04813018028447851 9 +Enilconazole Benzoximate 0.00854608065995736 6 +Bupirimate Benzoximate 0.013161125771438948 3 +Buprofezin Benzoximate 0.005724512691352124 6 +Carboxin Benzoximate 0.008372547562059214 4 +Ethofumesate Benzoximate 0.0019639190156446325 4 +Fenamidone Benzoximate 0.0014714555648693989 4 +Perylene Boscalid 0.00321731217654157 2 +para-Terphenyl Boscalid 0.006479345910657672 2 +Benzo[b]naphtho[2,1-d]thiophene Boscalid 0.0067118760322313785 3 +Benzofluoranthene Boscalid 0.007073494471099673 2 +Benzo(k)fluoranthene Boscalid 0.004865752369934937 2 +Indeno[1,2,3-cd]pyrene Boscalid 0.02644016329777656 4 +Dibenzanthracene Boscalid 0.017556713889013604 3 +Benzophenone Boscalid 0.000761287118673183 2 +4-Methylbenzophenone Boscalid 0.008394110491725145 1 +2,4,6-Tribromophenol Boscalid 0.0006277168551256998 1 +2,6-Dichloro-4-nitroaniline Boscalid 0.00389291351811689 2 +Triclosan Boscalid 0.16942009406996802 10 +Drometrizole Boscalid 0.006347655923617255 2 +Enzacamene Boscalid 0.013726519010270081 6 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Boscalid 0.021704989487397273 5 +1,2,7,9-Tetrachlorodibenzofuran Boscalid 0.006258150565093489 4 +2,2',3,4,5,5',6-Heptachlorobiphenyl Boscalid 0.028161523044464024 4 +2,4,6-Trichlorobiphenyl Boscalid 0.018668620318933942 5 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Boscalid 0.007389608811648863 3 +Mirex Boscalid 0.0003155264898951811 1 +beta-Hexachlorocyclohexane Boscalid 0.003728764863261144 4 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Boscalid 0.0012492813608944605 5 +Lindane Boscalid 0.001672948026586969 5 +delta-Hexachlorocyclohexane Boscalid 0.0005790789108366001 3 +epsilon-Hexachlorocyclohexane Boscalid 0.006185086567249116 7 +Pentachlorobenzene Boscalid 0.052069171538724396 5 +Hexachlorobenzene Boscalid 0.07558367956100656 7 +2,4'-Dichlorodiphenyldichloroethylene Boscalid 0.009529471522585408 8 +2,4'-Dichlorodiphenyldichloroethane Boscalid 0.02711258349312493 8 +2,4'-Dichlorodiphenyltrichloroethane Boscalid 0.0027294319579167815 5 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Boscalid 0.029854441726565335 2 +2,4,4'-Trichlorobiphenyl Boscalid 0.007302300895033556 4 +2,2',4,5,5'-Pentachlorobiphenyl Boscalid 0.032441164938633395 6 +2,3',4,4',5-Pentachlorobiphenyl Boscalid 0.0016785034342207906 3 +2,2',3,4,4',5'-Hexachlorobiphenyl Boscalid 0.021294738556547507 6 +2,2',4,4',5,5'-Hexachlorobiphenyl Boscalid 0.0027705954199799495 7 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Boscalid 0.01977478686567503 5 +2,2',5,5'-Tetrachlorobiphenyl Boscalid 0.04973993620269476 7 +2,3',4,6-Tetrachlorobiphenyl Boscalid 0.020483912370552228 8 +2,3',5',6-Tetrachlorobiphenyl Boscalid 0.020032172709812453 5 +2,2',3,4',5-Pentachlorobiphenyl Boscalid 0.04240191361955959 9 +2,3,3',4,5-Pentachlorobiphenyl Boscalid 0.005098235125700376 6 +3,3',4,5,5'-Pentachlorobiphenyl Boscalid 0.0012081485664747961 3 +2,3',4,4',5',6-Hexachlorobiphenyl Boscalid 0.009416992966699855 6 +2,3,3',4,5,6-Hexachlorobiphenyl Boscalid 0.00673683182839067 8 +2,3,3',4',5',6-Hexachlorobiphenyl Boscalid 0.00901003576546339 7 +2,3,3',4',5,6-Hexachlorobiphenyl Boscalid 0.00127970275727569 4 +2,3,3',4',5,5',6-Heptachlorobiphenyl Boscalid 0.0064980387651689215 5 +cis-Prallethrin Boscalid 0.0008968183313549648 4 +trans-Prallethrin Boscalid 0.08155552167578792 8 +cis-Resmethrin Boscalid 0.009450725784639307 6 +trans-Resmethrin Boscalid 0.006823020404139998 5 +cis-Tetramethrin Boscalid 0.0029890245234380276 7 +trans-Tetramethrin Boscalid 0.011722421778214583 5 +Bifenthrin Boscalid 0.08001335481254711 8 +Fenpropathrin Boscalid 0.007307620201949657 5 +cis-Phenothrin Boscalid 0.01670756339399865 9 +trans-Phenothrin Boscalid 0.017128783201031974 8 +cis-Cyphenothrin Boscalid 0.0013913572512660318 1 +cis-Fenvalerate Boscalid 0.0038135491774937006 3 +trans-Fenvalerate Boscalid 0.005816920476173457 4 +Deltamethrin Boscalid 0.016337846071632148 3 +Chlorpyrifos oxon Boscalid 0.02420509319982581 16 +lambda-Cyhalothrin Boscalid 0.0010983227355045692 1 +Tefluthrin Boscalid 0.00022425260060616122 2 +Transfluthrin Boscalid 0.11097198524493683 6 +cis-Permethrin Boscalid 0.018343416203481365 4 +trans-Permethrin Boscalid 0.021744727966444336 6 +cis-Allethrin Boscalid 0.020707549264291976 8 +trans-Allethrin Boscalid 0.009001792969589981 5 +cis-Cypermethrin_isomer1 Boscalid 0.0034198429411842557 4 +trans-Cypermethrin_isomer1 Boscalid 0.011055915386458587 7 +cis-Cypermethrin_isomer2 Boscalid 0.0039322936139267175 5 +trans-Cypermethrin_isomer2 Boscalid 0.0333430724566926 8 +cis-Cyfluthrin_isomer1 Boscalid 0.28053466643595654 10 +trans-Cyfluthrin_isomer1 Boscalid 0.35915346440146323 13 +cis-Cyfluthrin_isomer2 Boscalid 0.03552423579377475 7 +trans-Cyfluthrin_Isomer2 Boscalid 0.10624362004600992 8 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Boscalid 0.014814933772277683 5 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Boscalid 0.0077230463940802675 5 +Estragole Boscalid 0.014587021318553668 3 +Benzyl benzoate Boscalid 0.0015535765663039801 1 +Benzyl cinnamate Boscalid 0.002314378899068057 3 +Benzyl salicylate Boscalid 0.01330498810299286 3 +Camphor Boscalid 0.0005985128473057187 1 +Eucalyptol Boscalid 0.011019689271253644 3 +Limonene Boscalid 0.003564059696348536 3 +Isomethyl-alpha-ionone Boscalid 0.0013316619253776194 1 +delta-Iraldeine Boscalid 0.0025539183560305398 2 +Safrole Boscalid 0.0011666309044032974 1 +Cashmeran Boscalid 0.01626432138041687 4 +Celestolide Boscalid 0.015799567808816483 2 +Phantolide Boscalid 0.016374521066695118 1 +Iprovalicarb isomer 2 Boscalid 0.025990654834343332 6 +Thiobencarb Boscalid 0.005587212219473427 4 +Isoprocarb Boscalid 0.0024292533728764287 1 +Linuron Boscalid 0.013639259688898848 12 +Metobromuron Boscalid 0.004486623084080125 7 +Monolinuron Boscalid 0.005196217378431075 5 +Pirimicarb Boscalid 0.0015262856315098124 1 +Benalaxyl Boscalid 0.010860013807069687 4 +Benzoximate Boscalid 0.046071388639431256 8 +Boscalid Boscalid 0.9999999999999994 41 +Butafenacil Boscalid 0.009987235961459576 2 +Myclobutanil Boscalid 0.013318966318796985 7 +Oxadixyl Boscalid 0.01776292213595945 6 +Picoxystrobin Boscalid 0.002405172142296382 4 +Terbumeton Boscalid 0.012834637447319728 4 +Rotenone Boscalid 0.7591952673792465 6 +Enilconazole Boscalid 0.006477733769105821 5 +Acibenzolar-S-methyl Boscalid 0.0006559498125107062 1 +Bupirimate Boscalid 0.007343546411244261 6 +Buprofezin Boscalid 0.16077339897947077 7 +Carboxin Boscalid 0.004609653039224778 1 +Ethofumesate Boscalid 0.0013748628337669718 5 +Fenamidone Boscalid 0.0004504195432699507 4 +Perylene Butafenacil 0.002533257463670457 1 +para-Terphenyl Butafenacil 0.006247740616908604 1 +Benzo[b]naphtho[2,1-d]thiophene Butafenacil 0.03725219241346146 1 +Benzofluoranthene Butafenacil 0.006748587422060225 1 +Benzo(k)fluoranthene Butafenacil 0.003842981348972544 1 +Indeno[1,2,3-cd]pyrene Butafenacil 0.0056199970047521594 1 +Dibenzanthracene Butafenacil 0.06489132663333422 2 +Triclosan Butafenacil 0.05659431075174911 2 +Enzacamene Butafenacil 0.0013760815030575198 1 +Octrizole Butafenacil 0.00892632886117316 1 +beta-Hexachlorocyclohexane Butafenacil 0.009300396546751709 2 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Butafenacil 0.0034447490015295013 2 +Lindane Butafenacil 0.004939428525712676 2 +delta-Hexachlorocyclohexane Butafenacil 0.0031259640778275276 2 +epsilon-Hexachlorocyclohexane Butafenacil 0.0036277227678194065 2 +Fenpropathrin Butafenacil 0.06807596657798429 4 +cis-Cyphenothrin Butafenacil 0.19434102920883606 3 +Flucythrinate_isomer1 Butafenacil 0.24346807772853415 3 +Flucythrinate_isomer2 Butafenacil 0.26532744957046417 3 +cis-Fenvalerate Butafenacil 0.2499134668286549 4 +trans-Fenvalerate Butafenacil 0.2740635704254977 5 +Deltamethrin Butafenacil 0.02388523473476229 6 +Chlorpyrifos oxon Butafenacil 0.0014028898238185345 1 +lambda-Cyhalothrin Butafenacil 0.0029481799847099815 1 +Tefluthrin Butafenacil 0.003248673231597303 1 +trans-Cypermethrin_isomer1 Butafenacil 0.0009799196545176617 3 +cis-Cypermethrin_isomer2 Butafenacil 0.006698464113495687 1 +cis-Cyfluthrin_isomer1 Butafenacil 0.006819958219577352 2 +trans-Cyfluthrin_isomer1 Butafenacil 0.005978635635842923 2 +cis-Cyfluthrin_isomer2 Butafenacil 0.007504582203693869 5 +trans-Cyfluthrin_Isomer2 Butafenacil 0.002965232890159789 3 +Benzyl cinnamate Butafenacil 0.017711560198769367 1 +Linuron Butafenacil 0.006574361584404939 1 +Metobromuron Butafenacil 0.01625957481844332 1 +Monolinuron Butafenacil 0.022631493480589016 2 +Pirimicarb Butafenacil 0.004012067234873539 1 +Boscalid Butafenacil 0.009987235961459576 2 +Butafenacil Butafenacil 1.0 12 +Oxadixyl Butafenacil 0.008028602192810905 1 +Picoxystrobin Butafenacil 0.0014206382356036149 3 +Terbumeton Butafenacil 0.024393228079247323 4 +Rotenone Butafenacil 0.0012446098611169616 2 +Carboxin Butafenacil 0.01926867908587934 2 +Ethofumesate Butafenacil 0.0317854774013463 1 +Perylene Myclobutanil 0.0015717545649436182 1 +Phenanthrene Myclobutanil 0.0016022159986141514 2 +Anthracene Myclobutanil 0.001050009674826782 1 +Acenaphthene Myclobutanil 0.00037335851785033457 2 +para-Terphenyl Myclobutanil 0.007386151805771959 2 +Benzo[b]naphtho[2,1-d]thiophene Myclobutanil 0.004711424540694093 3 +2,3-Benzofluorene Myclobutanil 0.01333878895250785 3 +Benzofluoranthene Myclobutanil 0.0028783795744145215 1 +Benzo(k)fluoranthene Myclobutanil 0.002371305280621388 1 +Indeno[1,2,3-cd]pyrene Myclobutanil 0.08129516973473505 4 +Dibenzanthracene Myclobutanil 0.009366116704298485 4 +Benzophenone Myclobutanil 0.006500612589461042 5 +4-Methylbenzophenone Myclobutanil 0.01363436973167736 6 +2,4,6-Tribromophenol Myclobutanil 0.0018187639829627521 1 +2,6-Dichloro-4-nitroaniline Myclobutanil 0.09449641128887559 8 +1-Methylphenanthrene Myclobutanil 0.0012353728502870435 4 +Triclosan Myclobutanil 0.01313117444690353 7 +Drometrizole Myclobutanil 0.03568662039977754 10 +Enzacamene Myclobutanil 0.20538469664160885 47 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Myclobutanil 0.005991591231533233 5 +Octrizole Myclobutanil 0.0015252546923490069 2 +2,2',3,4,5,5',6-Heptachlorobiphenyl Myclobutanil 0.005119177941808639 3 +2,4,6-Trichlorobiphenyl Myclobutanil 0.013277441337149476 10 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Myclobutanil 0.00472291171990982 3 +beta-Hexachlorocyclohexane Myclobutanil 0.07025604508143335 28 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Myclobutanil 0.045933985022029354 24 +Lindane Myclobutanil 0.05228737935630691 26 +delta-Hexachlorocyclohexane Myclobutanil 0.04995275427513287 23 +epsilon-Hexachlorocyclohexane Myclobutanil 0.0543201889492157 23 +Pentachlorobenzene Myclobutanil 0.009825012524736167 3 +Hexachlorobenzene Myclobutanil 0.0024229756631842427 1 +2,4'-Dichlorodiphenyldichloroethylene Myclobutanil 0.008014205537949615 5 +2,4'-Dichlorodiphenyldichloroethane Myclobutanil 0.17581641893029246 14 +2,4'-Dichlorodiphenyltrichloroethane Myclobutanil 0.0007383518716050359 1 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Myclobutanil 0.0033085439719520806 1 +2,4,4'-Trichlorobiphenyl Myclobutanil 0.009066738915769862 7 +2,2',4,5,5'-Pentachlorobiphenyl Myclobutanil 0.007511853303689218 4 +2,3',4,4',5-Pentachlorobiphenyl Myclobutanil 0.009057391511289111 4 +2,2',3,4,4',5'-Hexachlorobiphenyl Myclobutanil 0.00804477260666153 4 +2,2',4,4',5,5'-Hexachlorobiphenyl Myclobutanil 0.031222762842416714 3 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Myclobutanil 0.007315438328449783 3 +2,2',5,5'-Tetrachlorobiphenyl Myclobutanil 0.007494822436846223 5 +2,3',4,6-Tetrachlorobiphenyl Myclobutanil 0.007599120501794586 3 +2,3',5',6-Tetrachlorobiphenyl Myclobutanil 0.007925809276885284 4 +2,2',3,4',5-Pentachlorobiphenyl Myclobutanil 0.007555551655475711 4 +2,3,3',4,5-Pentachlorobiphenyl Myclobutanil 0.008815847185326965 3 +3,3',4,5,5'-Pentachlorobiphenyl Myclobutanil 0.008913324451007542 3 +2,3',4,4',5',6-Hexachlorobiphenyl Myclobutanil 0.00837366836015235 3 +2,3,3',4,5,6-Hexachlorobiphenyl Myclobutanil 0.009072894910546189 4 +2,3,3',4',5',6-Hexachlorobiphenyl Myclobutanil 0.00832116740070797 3 +2,3,3',4',5,6-Hexachlorobiphenyl Myclobutanil 0.005681012681537781 2 +2,3,3',4',5,5',6-Heptachlorobiphenyl Myclobutanil 0.007028641831974191 3 +cis-Prallethrin Myclobutanil 0.0022579591872726778 6 +trans-Prallethrin Myclobutanil 0.010006326746326679 15 +cis-Resmethrin Myclobutanil 0.002139789802152238 9 +trans-Resmethrin Myclobutanil 0.00012768960291600575 1 +cis-Tetramethrin Myclobutanil 0.0037682576444781255 3 +trans-Tetramethrin Myclobutanil 0.0005308654039047354 1 +Bifenthrin Myclobutanil 0.009432268701458173 5 +Fenpropathrin Myclobutanil 0.015740898019041237 10 +trans-Phenothrin Myclobutanil 0.00010705446715014444 1 +cis-Cyphenothrin Myclobutanil 0.004975388470488123 7 +Flucythrinate_isomer2 Myclobutanil 0.00011232026097046154 1 +cis-Fenvalerate Myclobutanil 0.0013995924047393894 4 +trans-Fenvalerate Myclobutanil 0.011462413454438838 5 +Deltamethrin Myclobutanil 0.0063816659200735485 9 +Chlorpyrifos oxon Myclobutanil 0.23681987237782184 21 +lambda-Cyhalothrin Myclobutanil 0.0004914029172050592 1 +Tefluthrin Myclobutanil 0.08304184131521132 4 +Transfluthrin Myclobutanil 0.021731949154406873 12 +cis-Permethrin Myclobutanil 0.002730513894031532 3 +trans-Permethrin Myclobutanil 0.003524004426607532 2 +trans-Allethrin Myclobutanil 0.005368216565917811 8 +cis-Cypermethrin_isomer1 Myclobutanil 0.004208390810725811 5 +trans-Cypermethrin_isomer1 Myclobutanil 0.01082516786502185 6 +cis-Cypermethrin_isomer2 Myclobutanil 0.008675212676395096 6 +trans-Cypermethrin_isomer2 Myclobutanil 0.004779369055553855 10 +cis-Cyfluthrin_isomer1 Myclobutanil 0.005422887109621234 5 +trans-Cyfluthrin_isomer1 Myclobutanil 0.006142110109969807 8 +cis-Cyfluthrin_isomer2 Myclobutanil 0.005169226012402356 5 +trans-Cyfluthrin_Isomer2 Myclobutanil 0.007080838423572243 10 +Estragole Myclobutanil 0.030841359783548555 5 +Benzyl benzoate Myclobutanil 0.20317998923941138 9 +Benzyl cinnamate Myclobutanil 0.17125748408091868 17 +Benzyl salicylate Myclobutanil 0.09418240873849489 6 +Camphor Myclobutanil 0.026989255139840403 4 +Eucalyptol Myclobutanil 0.03691861028286213 3 +Limonene Myclobutanil 0.09786415464002726 3 +Isomethyl-alpha-ionone Myclobutanil 0.004360643454039125 5 +delta-Iraldeine Myclobutanil 0.007503840466078456 8 +Safrole Myclobutanil 0.0030228172309239285 2 +Cashmeran Myclobutanil 0.07338669138721796 12 +Celestolide Myclobutanil 0.006816458499313545 6 +Phantolide Myclobutanil 0.000660478288644686 2 +Propham Myclobutanil 0.01141438375576847 2 +Thiobencarb Myclobutanil 0.02499027618480757 6 +Isoprocarb Myclobutanil 0.04848462056726402 5 +Linuron Myclobutanil 0.09478988038380835 30 +Metobromuron Myclobutanil 0.0012386705068442104 3 +Monolinuron Myclobutanil 0.04673624859378705 11 +Benalaxyl Myclobutanil 0.024884068771567815 9 +Benzoximate Myclobutanil 0.03605520404533714 8 +Boscalid Myclobutanil 0.013318966318796985 7 +Myclobutanil Myclobutanil 1.0 69 +Oxadixyl Myclobutanil 0.08259660293923002 30 +Picoxystrobin Myclobutanil 0.030833423044135683 6 +Piperonyl butoxide Myclobutanil 0.05951744220115491 13 +Terbumeton Myclobutanil 0.0073027021723564385 7 +Rotenone Myclobutanil 0.0007462983918969561 3 +Enilconazole Myclobutanil 0.07726756552900872 23 +Acibenzolar-S-methyl Myclobutanil 0.02941092953203582 9 +Bupirimate Myclobutanil 0.2102072941771961 22 +Buprofezin Myclobutanil 0.050248212191555675 23 +Carboxin Myclobutanil 0.006786611550508951 5 +Ethofumesate Myclobutanil 0.1558977110222132 19 +Fenamidone Myclobutanil 0.11173292584219889 10 +Acenaphthene Oxadixyl 0.0009987059590504147 2 +Fluoranthene Oxadixyl 0.025791628242785018 2 +Pyrene Oxadixyl 0.020042771621261418 2 +para-Terphenyl Oxadixyl 0.03407338442294108 2 +Benzo[b]naphtho[2,1-d]thiophene Oxadixyl 0.061143252195432846 6 +Dibenzanthracene Oxadixyl 0.0006112163321522216 1 +Benzophenone Oxadixyl 0.000572823937051084 2 +4-Methylbenzophenone Oxadixyl 0.0020610186038353194 2 +2,6-Dichloro-4-nitroaniline Oxadixyl 0.004584953765445794 4 +1-Methylphenanthrene Oxadixyl 0.0015891780559058116 2 +Triclosan Oxadixyl 0.07454204554768966 7 +Drometrizole Oxadixyl 0.048084230366012455 10 +Enzacamene Oxadixyl 0.09836210723342978 27 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Oxadixyl 0.0008811196129975992 3 +Octrizole Oxadixyl 0.0003609753568001607 3 +1,2,7,9-Tetrachlorodibenzofuran Oxadixyl 0.002547961948859184 1 +2,4,6-Trichlorobiphenyl Oxadixyl 0.0637492026350957 5 +beta-Hexachlorocyclohexane Oxadixyl 0.06893358806960832 27 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Oxadixyl 0.052627675832995865 16 +Lindane Oxadixyl 0.05801081079680525 17 +delta-Hexachlorocyclohexane Oxadixyl 0.05632093059761968 16 +epsilon-Hexachlorocyclohexane Oxadixyl 0.055543657890425334 17 +Pentachlorobenzene Oxadixyl 0.0005653669280898165 1 +2,4'-Dichlorodiphenyldichloroethylene Oxadixyl 0.009846232885556087 2 +2,4'-Dichlorodiphenyldichloroethane Oxadixyl 0.001527268319641317 5 +2,4'-Dichlorodiphenyltrichloroethane Oxadixyl 0.00015666170499274078 1 +2,4,4'-Trichlorobiphenyl Oxadixyl 0.05512590333586936 4 +2,2',4,5,5'-Pentachlorobiphenyl Oxadixyl 0.00010762114806085754 1 +2,3',4,4',5-Pentachlorobiphenyl Oxadixyl 0.00025640740572540125 1 +2,2',3,4,4',5'-Hexachlorobiphenyl Oxadixyl 0.00015518012913508065 1 +2,2',4,4',5,5'-Hexachlorobiphenyl Oxadixyl 0.01551951347660607 1 +2,2',5,5'-Tetrachlorobiphenyl Oxadixyl 0.002382208071674563 3 +2,3',4,6-Tetrachlorobiphenyl Oxadixyl 0.0004251471175286938 1 +2,2',3,4',5-Pentachlorobiphenyl Oxadixyl 6.67395426586992e-05 1 +2,3,3',4,5,6-Hexachlorobiphenyl Oxadixyl 0.00030439694731344553 2 +cis-Prallethrin Oxadixyl 0.00203109124366647 2 +trans-Prallethrin Oxadixyl 0.03423536247357543 11 +cis-Resmethrin Oxadixyl 0.013184720087478377 11 +cis-Tetramethrin Oxadixyl 0.008483766102857325 7 +Bifenthrin Oxadixyl 0.08037571629166441 9 +Fenpropathrin Oxadixyl 0.006269963288773368 8 +cis-Phenothrin Oxadixyl 0.0004618277221377722 1 +trans-Phenothrin Oxadixyl 7.942522990044245e-05 1 +cis-Cyphenothrin Oxadixyl 0.0006879805530664086 3 +cis-Fenvalerate Oxadixyl 0.0001129317371718266 1 +trans-Fenvalerate Oxadixyl 0.0001916805500823575 2 +Deltamethrin Oxadixyl 0.012805021795001235 8 +Chlorpyrifos oxon Oxadixyl 0.024327751094230042 15 +Tefluthrin Oxadixyl 0.009256228764140203 2 +Transfluthrin Oxadixyl 0.11826660204524385 12 +cis-Permethrin Oxadixyl 0.00027812097579079287 2 +trans-Permethrin Oxadixyl 0.00017942349902899028 1 +cis-Allethrin Oxadixyl 0.0003231473142421498 1 +trans-Allethrin Oxadixyl 0.004325461853145841 5 +cis-Cypermethrin_isomer1 Oxadixyl 0.003459820053095627 7 +trans-Cypermethrin_isomer1 Oxadixyl 0.008368726372394034 2 +cis-Cypermethrin_isomer2 Oxadixyl 0.0064120914778903965 6 +trans-Cypermethrin_isomer2 Oxadixyl 0.043020688023729235 13 +cis-Cyfluthrin_isomer1 Oxadixyl 0.01586118882752234 7 +trans-Cyfluthrin_isomer1 Oxadixyl 0.025296735448969546 11 +cis-Cyfluthrin_isomer2 Oxadixyl 0.021374067593272563 7 +trans-Cyfluthrin_Isomer2 Oxadixyl 0.03146078786624524 6 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Oxadixyl 0.00017884747635436152 1 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Oxadixyl 0.00802400935793164 2 +Estragole Oxadixyl 0.019659736003692137 3 +Benzyl benzoate Oxadixyl 0.02715056500430196 3 +Benzyl cinnamate Oxadixyl 0.13976218586807077 11 +Benzyl salicylate Oxadixyl 0.00018451368884523172 1 +Camphor Oxadixyl 0.0023907574247689738 3 +Eucalyptol Oxadixyl 0.00399231825713734 2 +Coumarin Oxadixyl 0.00013064353747668173 1 +Limonene Oxadixyl 0.06147531103934845 1 +Isomethyl-alpha-ionone Oxadixyl 0.06142058531767093 7 +delta-Iraldeine Oxadixyl 0.007716598291118097 9 +Safrole Oxadixyl 0.002892814715262726 3 +Cashmeran Oxadixyl 0.07915706357072157 10 +Celestolide Oxadixyl 0.020532864834200627 6 +Phantolide Oxadixyl 0.014045990588407284 8 +Propham Oxadixyl 0.007169905401452645 1 +Thiobencarb Oxadixyl 0.04603320089457661 6 +Isoprocarb Oxadixyl 7.849525238555396e-05 1 +Linuron Oxadixyl 0.11421815635116618 21 +Metobromuron Oxadixyl 0.03576289629944373 7 +Monolinuron Oxadixyl 0.10233511304834889 10 +Pirimicarb Oxadixyl 0.024973939356522378 6 +Benalaxyl Oxadixyl 0.012709571377942075 8 +Benzoximate Oxadixyl 0.7395950593898715 14 +Boscalid Oxadixyl 0.01776292213595945 6 +Butafenacil Oxadixyl 0.008028602192810905 1 +Myclobutanil Oxadixyl 0.08259660293923002 30 +Oxadixyl Oxadixyl 1.0 52 +Picoxystrobin Oxadixyl 0.0057832834626124225 5 +Piperonyl butoxide Oxadixyl 0.051924000971677174 12 +Terbumeton Oxadixyl 0.007203279203157505 9 +Rotenone Oxadixyl 0.010090690249993877 3 +Enilconazole Oxadixyl 0.01767577634021273 11 +Acibenzolar-S-methyl Oxadixyl 0.005059917891576251 6 +Bupirimate Oxadixyl 0.006685024772002079 11 +Buprofezin Oxadixyl 0.13950999548122273 28 +Carboxin Oxadixyl 0.03024599846819319 7 +Ethofumesate Oxadixyl 0.014345386694957156 8 +Fenamidone Oxadixyl 0.00309658302518114 7 +Phenanthrene Picoxystrobin 0.001676851078442368 1 +Anthracene Picoxystrobin 0.0017973862252013747 1 +Fluoranthene Picoxystrobin 0.001955803504610645 1 +Pyrene Picoxystrobin 0.002319392343865463 1 +Benzo[b]naphtho[2,1-d]thiophene Picoxystrobin 0.13800223538436046 3 +Indeno[1,2,3-cd]pyrene Picoxystrobin 0.0027356868832836678 1 +Dicofol Picoxystrobin 0.00023850245122666072 1 +Benzophenone Picoxystrobin 0.0015957816567687348 3 +4-Methylbenzophenone Picoxystrobin 0.011174013722438276 5 +2,6-Dichloro-4-nitroaniline Picoxystrobin 0.00882075609758709 2 +Triclosan Picoxystrobin 0.0035452014917462414 5 +Drometrizole Picoxystrobin 0.005443962376951828 2 +Enzacamene Picoxystrobin 0.02857365016611664 15 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Picoxystrobin 0.011956824385677385 7 +Octrizole Picoxystrobin 0.0005602802625824411 2 +1,2,7,9-Tetrachlorodibenzofuran Picoxystrobin 0.04857693556673057 3 +2,2',3,4,5,5',6-Heptachlorobiphenyl Picoxystrobin 0.022855002614273486 2 +2,4,6-Trichlorobiphenyl Picoxystrobin 0.01406736062518855 4 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Picoxystrobin 0.005809088541339089 2 +beta-Hexachlorocyclohexane Picoxystrobin 0.011816285440812214 5 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Picoxystrobin 0.061976809393788135 6 +Lindane Picoxystrobin 0.06373739443933811 5 +delta-Hexachlorocyclohexane Picoxystrobin 0.07163638359673621 5 +epsilon-Hexachlorocyclohexane Picoxystrobin 0.05190360574749115 6 +Pentachlorobenzene Picoxystrobin 0.028287226677084252 2 +Hexachlorobenzene Picoxystrobin 0.030102898925255923 2 +2,4'-Dichlorodiphenyldichloroethylene Picoxystrobin 0.005573521868421809 3 +2,4'-Dichlorodiphenyldichloroethane Picoxystrobin 0.1405577005918383 5 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Picoxystrobin 0.03185344383226311 5 +2,4,4'-Trichlorobiphenyl Picoxystrobin 0.010625886875912044 2 +2,2',4,5,5'-Pentachlorobiphenyl Picoxystrobin 0.016981553561694167 3 +2,3',4,4',5-Pentachlorobiphenyl Picoxystrobin 0.010191761663924905 2 +2,2',3,4,4',5'-Hexachlorobiphenyl Picoxystrobin 0.011803103790890645 3 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Picoxystrobin 0.019810192271744353 2 +2,2',5,5'-Tetrachlorobiphenyl Picoxystrobin 0.023916454345042 5 +2,3',4,6-Tetrachlorobiphenyl Picoxystrobin 0.014364818172697432 4 +2,3',5',6-Tetrachlorobiphenyl Picoxystrobin 0.014979687387616016 5 +2,2',3,4',5-Pentachlorobiphenyl Picoxystrobin 0.024154583545242733 2 +3,3',4,5,5'-Pentachlorobiphenyl Picoxystrobin 0.008632863486942428 1 +2,3',4,4',5',6-Hexachlorobiphenyl Picoxystrobin 0.009346163511052013 2 +2,3,3',4,5,6-Hexachlorobiphenyl Picoxystrobin 0.013086473273414995 3 +2,3,3',4',5',6-Hexachlorobiphenyl Picoxystrobin 0.006724996888424432 2 +2,3,3',4',5,6-Hexachlorobiphenyl Picoxystrobin 0.0006994830768493508 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl Picoxystrobin 0.0029235434488844615 1 +cis-Prallethrin Picoxystrobin 0.0171617556214202 6 +trans-Prallethrin Picoxystrobin 0.1802212152517794 11 +cis-Resmethrin Picoxystrobin 0.11960967998065795 17 +cis-Tetramethrin Picoxystrobin 0.18103539491344753 11 +trans-Tetramethrin Picoxystrobin 0.16286072719571115 8 +Bifenthrin Picoxystrobin 0.009777569375111095 5 +Fenpropathrin Picoxystrobin 0.07290758241068004 14 +cis-Phenothrin Picoxystrobin 0.00025409053197696053 1 +cis-Cyphenothrin Picoxystrobin 0.26455148779703125 22 +Flucythrinate_isomer1 Picoxystrobin 0.0668361325265884 8 +Flucythrinate_isomer2 Picoxystrobin 0.06957046896181288 7 +cis-Fenvalerate Picoxystrobin 0.1765027229557705 23 +trans-Fenvalerate Picoxystrobin 0.1635062005743589 21 +Deltamethrin Picoxystrobin 0.0946136066052509 17 +Chlorpyrifos oxon Picoxystrobin 0.1154395707974471 6 +lambda-Cyhalothrin Picoxystrobin 0.059353397357156217 8 +Tefluthrin Picoxystrobin 0.1169593139707502 10 +Transfluthrin Picoxystrobin 0.022836706813010806 14 +cis-Permethrin Picoxystrobin 0.13696911606571807 14 +trans-Permethrin Picoxystrobin 0.14854553413550745 14 +cis-Allethrin Picoxystrobin 0.055113905687730745 9 +trans-Allethrin Picoxystrobin 0.3673662688752796 15 +cis-Cypermethrin_isomer1 Picoxystrobin 0.06898198581034906 20 +trans-Cypermethrin_isomer1 Picoxystrobin 0.23341587780056738 22 +cis-Cypermethrin_isomer2 Picoxystrobin 0.11236045135728488 18 +trans-Cypermethrin_isomer2 Picoxystrobin 0.10385670599095569 19 +cis-Cyfluthrin_isomer1 Picoxystrobin 0.13863712480673074 20 +trans-Cyfluthrin_isomer1 Picoxystrobin 0.151384384167924 21 +cis-Cyfluthrin_isomer2 Picoxystrobin 0.05479211712827363 16 +trans-Cyfluthrin_Isomer2 Picoxystrobin 0.17058233412716656 21 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Picoxystrobin 0.0304238790904061 6 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Picoxystrobin 0.022950068293858865 5 +Estragole Picoxystrobin 0.06239751474906481 2 +Benzyl benzoate Picoxystrobin 0.0021030201372739797 3 +Benzyl cinnamate Picoxystrobin 0.004067079221027039 5 +Camphor Picoxystrobin 0.0015260302253765558 3 +Eucalyptol Picoxystrobin 0.01470411091208844 4 +Limonene Picoxystrobin 0.004677684841905001 2 +Isomethyl-alpha-ionone Picoxystrobin 0.0027879246819686133 5 +delta-Iraldeine Picoxystrobin 0.005511161793787555 1 +Safrole Picoxystrobin 0.03672480395791079 2 +Cashmeran Picoxystrobin 0.013632408003560506 9 +Celestolide Picoxystrobin 0.0025634739087471397 5 +Phantolide Picoxystrobin 0.0035687103985012686 6 +Propham Picoxystrobin 0.00013174932893552217 1 +Thiobencarb Picoxystrobin 0.004667008435923405 2 +Isoprocarb Picoxystrobin 0.000242805121390597 1 +Linuron Picoxystrobin 0.007138918021013171 8 +Metobromuron Picoxystrobin 0.0029775965222948297 4 +Monolinuron Picoxystrobin 0.0025174963496894403 3 +Pirimicarb Picoxystrobin 0.0007044079244473491 1 +Benalaxyl Picoxystrobin 0.046798960965175385 12 +Benzoximate Picoxystrobin 0.0006584963497945016 2 +Boscalid Picoxystrobin 0.002405172142296382 4 +Butafenacil Picoxystrobin 0.0014206382356036149 3 +Myclobutanil Picoxystrobin 0.030833423044135683 6 +Oxadixyl Picoxystrobin 0.0057832834626124225 5 +Picoxystrobin Picoxystrobin 0.9999999999999989 61 +Piperonyl butoxide Picoxystrobin 0.003143102577769976 4 +Terbumeton Picoxystrobin 0.006357939506369411 3 +Rotenone Picoxystrobin 0.004328725451400759 9 +Enilconazole Picoxystrobin 0.013222809843030613 8 +Acibenzolar-S-methyl Picoxystrobin 0.00048688062754743624 2 +Bupirimate Picoxystrobin 0.02834437899704071 14 +Buprofezin Picoxystrobin 0.19876674669894973 12 +Carboxin Picoxystrobin 0.03915475632899445 3 +Ethofumesate Picoxystrobin 0.015208293160793463 7 +Fenamidone Picoxystrobin 0.011345966685709261 11 +Drometrizole Piperonyl butoxide 0.00247405794721349 1 +Enzacamene Piperonyl butoxide 0.05780962407221181 10 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Piperonyl butoxide 0.0009470408067295464 2 +Octrizole Piperonyl butoxide 0.005109332228707947 5 +beta-Hexachlorocyclohexane Piperonyl butoxide 0.18012831853270558 7 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Piperonyl butoxide 0.001997173062670292 3 +Lindane Piperonyl butoxide 0.0023195781977258492 3 +delta-Hexachlorocyclohexane Piperonyl butoxide 0.0023963246817632323 2 +epsilon-Hexachlorocyclohexane Piperonyl butoxide 0.0022880899452876347 2 +2,4'-Dichlorodiphenyldichloroethane Piperonyl butoxide 0.0009166569995982953 2 +cis-Prallethrin Piperonyl butoxide 0.001685403281690399 2 +trans-Prallethrin Piperonyl butoxide 0.0012798898629783316 3 +cis-Resmethrin Piperonyl butoxide 0.022575745595055773 16 +cis-Tetramethrin Piperonyl butoxide 0.0001206559828145881 1 +Fenpropathrin Piperonyl butoxide 0.0033755513857469254 6 +cis-Cyphenothrin Piperonyl butoxide 0.014761036130368048 13 +trans-Cyphenothrin Piperonyl butoxide 0.00031449444256698297 1 +Flucythrinate_isomer1 Piperonyl butoxide 0.0007216679360165856 3 +Flucythrinate_isomer2 Piperonyl butoxide 0.00022616289544982656 1 +cis-Fenvalerate Piperonyl butoxide 0.006300669040355558 4 +trans-Fenvalerate Piperonyl butoxide 0.013925684629071214 7 +Deltamethrin Piperonyl butoxide 0.01774509583980739 10 +Tefluthrin Piperonyl butoxide 0.005394406091754931 5 +Transfluthrin Piperonyl butoxide 0.007380588632258457 6 +trans-Allethrin Piperonyl butoxide 0.000659750488995098 1 +cis-Cypermethrin_isomer1 Piperonyl butoxide 0.0008172579088781533 1 +trans-Cypermethrin_isomer1 Piperonyl butoxide 0.0002403410799239503 1 +cis-Cypermethrin_isomer2 Piperonyl butoxide 0.0015693129777376517 2 +trans-Cypermethrin_isomer2 Piperonyl butoxide 0.002363616487124069 4 +cis-Cyfluthrin_isomer1 Piperonyl butoxide 0.001481213198538706 2 +trans-Cyfluthrin_isomer1 Piperonyl butoxide 0.001790199654284696 4 +cis-Cyfluthrin_isomer2 Piperonyl butoxide 0.005893492511007413 9 +trans-Cyfluthrin_Isomer2 Piperonyl butoxide 0.025247060247147478 8 +Benzyl cinnamate Piperonyl butoxide 0.05836718889127993 5 +Linuron Piperonyl butoxide 0.012539647869591388 3 +Benalaxyl Piperonyl butoxide 0.12277972322277153 9 +Myclobutanil Piperonyl butoxide 0.05951744220115491 13 +Oxadixyl Piperonyl butoxide 0.051924000971677174 12 +Picoxystrobin Piperonyl butoxide 0.003143102577769976 4 +Piperonyl butoxide Piperonyl butoxide 0.9999999999999998 37 +Rotenone Piperonyl butoxide 0.040141558292623926 7 +Enilconazole Piperonyl butoxide 0.0006990098576558243 2 +Bupirimate Piperonyl butoxide 0.02903175663906652 14 +Buprofezin Piperonyl butoxide 0.036017468235979164 21 +Carboxin Piperonyl butoxide 0.00043402402950425476 1 +Ethofumesate Piperonyl butoxide 0.004975840661608583 4 +Fenamidone Piperonyl butoxide 0.015934410043558587 7 +Perylene Terbumeton 0.012379273705355584 5 +Phenanthrene Terbumeton 0.0024903390286440696 1 +Anthracene Terbumeton 0.004246569245783989 2 +Acenaphthene Terbumeton 0.006697651227826404 1 +Fluoranthene Terbumeton 0.013883082769055373 2 +Pyrene Terbumeton 0.010330797656572563 1 +para-Terphenyl Terbumeton 0.17944935510122464 5 +Benzo[b]naphtho[2,1-d]thiophene Terbumeton 0.050889568196442726 6 +Benzofluoranthene Terbumeton 0.01269485079401876 3 +Benzo(k)fluoranthene Terbumeton 0.011595927369505446 4 +Indeno[1,2,3-cd]pyrene Terbumeton 0.009350507581034532 2 +Dibenzanthracene Terbumeton 0.02289609479470422 4 +Benzophenone Terbumeton 0.007354928102602901 5 +4-Methylbenzophenone Terbumeton 0.3159398854040644 7 +2,6-Dichloro-4-nitroaniline Terbumeton 0.0946845790285612 5 +1-Methylphenanthrene Terbumeton 0.0020835684673449163 3 +Triclosan Terbumeton 0.010891382336672403 2 +Drometrizole Terbumeton 0.27832731586409665 9 +Enzacamene Terbumeton 0.36964002028552556 31 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Terbumeton 0.6577250366511905 8 +Octrizole Terbumeton 0.35080224808304517 6 +1,2,7,9-Tetrachlorodibenzofuran Terbumeton 0.0006329045085180636 1 +2,2',3,4,5,5',6-Heptachlorobiphenyl Terbumeton 0.00272244629780432 2 +2,4,6-Trichlorobiphenyl Terbumeton 0.0006428363365698525 3 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Terbumeton 0.0005888187077142226 2 +beta-Hexachlorocyclohexane Terbumeton 0.016150703975085678 13 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Terbumeton 0.0249441911558561 10 +Lindane Terbumeton 0.025717206503641458 11 +delta-Hexachlorocyclohexane Terbumeton 0.024726786572897473 11 +epsilon-Hexachlorocyclohexane Terbumeton 0.025864679515413186 11 +Pentachlorobenzene Terbumeton 0.0025235419766635706 2 +Hexachlorobenzene Terbumeton 0.0035599437730328264 2 +2,4'-Dichlorodiphenyldichloroethylene Terbumeton 0.00011414294547612265 1 +2,4'-Dichlorodiphenyldichloroethane Terbumeton 0.009559171026588298 6 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Terbumeton 0.0028345132880177788 2 +2,2',4,5,5'-Pentachlorobiphenyl Terbumeton 0.0015576018823027454 2 +2,3',4,4',5-Pentachlorobiphenyl Terbumeton 0.0004331370311234728 1 +2,2',3,4,4',5'-Hexachlorobiphenyl Terbumeton 0.001324753248891383 2 +2,2',4,4',5,5'-Hexachlorobiphenyl Terbumeton 0.002502937744957565 2 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Terbumeton 0.001929805382808392 2 +2,2',5,5'-Tetrachlorobiphenyl Terbumeton 0.0015257921311260967 2 +2,3',4,6-Tetrachlorobiphenyl Terbumeton 0.0005247753507303723 2 +2,3',5',6-Tetrachlorobiphenyl Terbumeton 0.0006902844260956325 2 +2,2',3,4',5-Pentachlorobiphenyl Terbumeton 0.0021399318878243187 2 +3,3',4,5,5'-Pentachlorobiphenyl Terbumeton 0.0003790632451489593 1 +2,3',4,4',5',6-Hexachlorobiphenyl Terbumeton 0.0007582056886293213 2 +2,3,3',4,5,6-Hexachlorobiphenyl Terbumeton 0.0016425755484550592 3 +2,3,3',4',5',6-Hexachlorobiphenyl Terbumeton 0.0005791699039000111 2 +2,3,3',4',5,6-Hexachlorobiphenyl Terbumeton 0.00011196087843515702 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl Terbumeton 0.0004679491234509868 1 +trans-Prallethrin Terbumeton 0.001051516209969378 4 +cis-Resmethrin Terbumeton 0.004001282247350807 5 +trans-Resmethrin Terbumeton 4.407551285903645e-05 1 +cis-Tetramethrin Terbumeton 0.0004423900423122561 2 +Fenpropathrin Terbumeton 0.05600429013149966 9 +cis-Phenothrin Terbumeton 0.00012780776261723674 1 +trans-Cyphenothrin Terbumeton 0.0015867713448949766 1 +trans-Fenvalerate Terbumeton 0.0002802418495033189 1 +Deltamethrin Terbumeton 0.004071249913410797 5 +Chlorpyrifos oxon Terbumeton 0.006693782390905344 5 +Transfluthrin Terbumeton 0.00010403680575729749 1 +cis-Allethrin Terbumeton 9.959065528681057e-05 1 +trans-Cypermethrin_isomer1 Terbumeton 5.6237879090197315e-05 1 +trans-Cypermethrin_isomer2 Terbumeton 0.030397034424603637 5 +cis-Cyfluthrin_isomer1 Terbumeton 0.0052829602961670325 2 +cis-Cyfluthrin_isomer2 Terbumeton 0.005922906480003147 3 +trans-Cyfluthrin_Isomer2 Terbumeton 0.007835385354702 6 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Terbumeton 0.001553680121440443 3 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Terbumeton 0.00014866576475458385 1 +Estragole Terbumeton 0.1975667719653508 13 +Benzyl benzoate Terbumeton 0.0011484851903641917 2 +Benzyl cinnamate Terbumeton 0.0009598912491303935 4 +Benzyl salicylate Terbumeton 0.0002572836149663077 1 +Camphor Terbumeton 0.2953636827286846 10 +Eucalyptol Terbumeton 0.3574613537679075 13 +Coumarin Terbumeton 0.2374250074307001 4 +Limonene Terbumeton 0.2193878299825564 11 +Isomethyl-alpha-ionone Terbumeton 0.4919624941645526 23 +delta-Iraldeine Terbumeton 0.12823902198419956 15 +Safrole Terbumeton 0.08876187205097429 12 +Cashmeran Terbumeton 0.5696289247333745 29 +Celestolide Terbumeton 0.7390353697534838 19 +Phantolide Terbumeton 0.6927646020756858 19 +Propham Terbumeton 0.02370067716792286 5 +Propoxur Terbumeton 0.6389006348331874 6 +Thiobencarb Terbumeton 0.004565861491745177 7 +Isoprocarb Terbumeton 0.060013855132069 7 +Linuron Terbumeton 0.03790832168544808 12 +Metobromuron Terbumeton 0.029678955704750355 11 +Monolinuron Terbumeton 0.028521883972673405 14 +Pirimicarb Terbumeton 0.05687302807900165 10 +Benalaxyl Terbumeton 0.0009584015898713639 3 +Boscalid Terbumeton 0.012834637447319728 4 +Butafenacil Terbumeton 0.024393228079247323 4 +Myclobutanil Terbumeton 0.0073027021723564385 7 +Oxadixyl Terbumeton 0.007203279203157505 9 +Picoxystrobin Terbumeton 0.006357939506369411 3 +Terbumeton Terbumeton 0.9999999999999986 48 +Rotenone Terbumeton 0.00020999304993606638 1 +Enilconazole Terbumeton 0.017140299806106995 5 +Acibenzolar-S-methyl Terbumeton 0.0025722019924966726 4 +Bupirimate Terbumeton 0.024081777120139848 6 +Buprofezin Terbumeton 0.10010519786837618 11 +Carboxin Terbumeton 0.003625081313329933 2 +Ethofumesate Terbumeton 0.028830083229516423 5 +Fenamidone Terbumeton 0.014135762445538736 5 +Perylene Rotenone 0.0044024783401794935 2 +Fluoranthene Rotenone 0.0005140285550301043 1 +2,3-Benzofluorene Rotenone 0.0002092586238647318 1 +Benzofluoranthene Rotenone 0.002295156562722461 1 +Benzo(k)fluoranthene Rotenone 0.004225173112119303 2 +Dicofol Rotenone 0.000406980087738081 1 +Benzophenone Rotenone 9.93118015167888e-05 1 +2,4,6-Tribromophenol Rotenone 0.010209596812650898 3 +2,6-Dichloro-4-nitroaniline Rotenone 0.000583509299150419 2 +1-Methylphenanthrene Rotenone 0.00021309104067321281 1 +Triclosan Rotenone 0.005804258960791783 5 +Enzacamene Rotenone 0.004153900223612849 2 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Rotenone 0.005933726911623588 2 +Octrizole Rotenone 0.007489799435074817 3 +1,2,7,9-Tetrachlorodibenzofuran Rotenone 0.0008853967642598795 2 +2,2',3,4,5,5',6-Heptachlorobiphenyl Rotenone 0.00044365585068678826 3 +2,4,6-Trichlorobiphenyl Rotenone 0.0009658085143997028 3 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Rotenone 0.0008420362502280296 3 +Mirex Rotenone 8.887020406744576e-05 1 +beta-Hexachlorocyclohexane Rotenone 0.0018653731003138753 4 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Rotenone 0.003941052883331868 3 +Lindane Rotenone 0.004498139847495575 3 +delta-Hexachlorocyclohexane Rotenone 0.0007225387129842059 2 +epsilon-Hexachlorocyclohexane Rotenone 0.0006212593913236758 2 +Pentachlorobenzene Rotenone 0.0007256544478019893 1 +Hexachlorobenzene Rotenone 0.0009683018366295808 2 +2,4'-Dichlorodiphenyldichloroethane Rotenone 0.013481712819154796 5 +2,4'-Dichlorodiphenyltrichloroethane Rotenone 0.0015152179978423397 4 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Rotenone 0.001153097240826598 1 +2,4,4'-Trichlorobiphenyl Rotenone 0.0005411160728897096 1 +2,2',4,5,5'-Pentachlorobiphenyl Rotenone 0.002210126443145651 6 +2,3',4,4',5-Pentachlorobiphenyl Rotenone 0.0019006830494641097 3 +2,2',3,4,4',5'-Hexachlorobiphenyl Rotenone 0.0027835257631809458 3 +2,2',4,4',5,5'-Hexachlorobiphenyl Rotenone 0.0007319350158746077 3 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Rotenone 0.0006136710655687963 5 +2,2',5,5'-Tetrachlorobiphenyl Rotenone 0.0011418381248196302 4 +2,3',4,6-Tetrachlorobiphenyl Rotenone 0.0012457425836655796 3 +2,3',5',6-Tetrachlorobiphenyl Rotenone 0.0008087022979127222 2 +2,2',3,4',5-Pentachlorobiphenyl Rotenone 0.0020324203463354708 6 +2,3,3',4,5-Pentachlorobiphenyl Rotenone 0.00146986192207487 2 +3,3',4,5,5'-Pentachlorobiphenyl Rotenone 0.002358563231982689 4 +2,3',4,4',5',6-Hexachlorobiphenyl Rotenone 0.002678161303796691 2 +2,3,3',4,5,6-Hexachlorobiphenyl Rotenone 0.002139742142308696 3 +2,3,3',4',5',6-Hexachlorobiphenyl Rotenone 0.0027295502197703467 2 +2,3,3',4',5,6-Hexachlorobiphenyl Rotenone 0.0024171274347191967 2 +2,3,3',4',5,5',6-Heptachlorobiphenyl Rotenone 0.0003928994998273911 2 +cis-Prallethrin Rotenone 0.0010475293607288046 7 +trans-Prallethrin Rotenone 0.008010396793296681 5 +cis-Resmethrin Rotenone 0.018296198674142228 12 +trans-Resmethrin Rotenone 0.004778336991663091 4 +cis-Tetramethrin Rotenone 0.004436235853227986 6 +trans-Tetramethrin Rotenone 0.00367417146348745 6 +Bifenthrin Rotenone 0.06395453494347596 5 +Fenpropathrin Rotenone 0.006275919602770099 11 +cis-Phenothrin Rotenone 0.0066969582598036025 6 +trans-Phenothrin Rotenone 0.005786635530402757 5 +cis-Cyphenothrin Rotenone 0.009579930304603775 15 +Flucythrinate_isomer1 Rotenone 0.020071852954268568 15 +Flucythrinate_isomer2 Rotenone 0.008354048288985644 11 +cis-Fenvalerate Rotenone 0.00520922246203024 11 +trans-Fenvalerate Rotenone 0.005425816359744786 11 +Deltamethrin Rotenone 0.04373942531162456 17 +Chlorpyrifos oxon Rotenone 0.007071217122739253 2 +lambda-Cyhalothrin Rotenone 0.0205485544517686 8 +Tefluthrin Rotenone 0.00892206872283739 9 +Transfluthrin Rotenone 0.025481737291677964 16 +cis-Permethrin Rotenone 0.009211856868497478 9 +trans-Permethrin Rotenone 0.010822664024278287 11 +cis-Allethrin Rotenone 0.0033361341861438375 4 +trans-Allethrin Rotenone 0.003922965704748034 4 +cis-Cypermethrin_isomer1 Rotenone 0.020117244233448423 11 +trans-Cypermethrin_isomer1 Rotenone 0.021789713278899888 17 +cis-Cypermethrin_isomer2 Rotenone 0.02404751504363078 18 +trans-Cypermethrin_isomer2 Rotenone 0.06805239163608003 30 +cis-Cyfluthrin_isomer1 Rotenone 0.2764484616751645 11 +trans-Cyfluthrin_isomer1 Rotenone 0.3409351359584072 14 +cis-Cyfluthrin_isomer2 Rotenone 0.06386681554381111 20 +trans-Cyfluthrin_Isomer2 Rotenone 0.08097112950004505 18 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Rotenone 0.0006281384809134195 3 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Rotenone 0.002084805752517195 4 +Limonene Rotenone 0.0006363250130608658 2 +Isomethyl-alpha-ionone Rotenone 0.0012796172183009988 1 +delta-Iraldeine Rotenone 0.0002354461660337641 1 +Cashmeran Rotenone 0.0011684112150088645 2 +Celestolide Rotenone 0.0001235319712562559 1 +Phantolide Rotenone 0.00011583002830611777 1 +Iprovalicarb isomer 2 Rotenone 0.008011022880546666 6 +Linuron Rotenone 0.0030460069036164937 4 +Metobromuron Rotenone 0.0003303955065981577 4 +Monolinuron Rotenone 0.00011512419350625265 1 +Pirimicarb Rotenone 0.00023482926304827507 1 +Benalaxyl Rotenone 0.00044611660777967504 1 +Benzoximate Rotenone 0.04813018028447851 9 +Boscalid Rotenone 0.7591952673792465 6 +Butafenacil Rotenone 0.0012446098611169616 2 +Myclobutanil Rotenone 0.0007462983918969561 3 +Oxadixyl Rotenone 0.010090690249993877 3 +Picoxystrobin Rotenone 0.004328725451400759 9 +Piperonyl butoxide Rotenone 0.040141558292623926 7 +Terbumeton Rotenone 0.00020999304993606638 1 +Rotenone Rotenone 1.0 70 +Enilconazole Rotenone 0.0013847638927767456 5 +Acibenzolar-S-methyl Rotenone 0.00187080542261103 1 +Bupirimate Rotenone 0.0011973077904351979 2 +Buprofezin Rotenone 0.05864174832615211 11 +Ethofumesate Rotenone 0.0012552816488229767 4 +Fenamidone Rotenone 0.001702586530993099 3 +Perylene Enilconazole 0.002087916382540429 1 +Phenanthrene Enilconazole 0.004982128723689303 3 +Anthracene Enilconazole 0.004797896560907601 2 +Acenaphthene Enilconazole 0.00759634368043441 4 +para-Terphenyl Enilconazole 0.021607267552859733 4 +Benzo[b]naphtho[2,1-d]thiophene Enilconazole 0.0018690306217309899 1 +2,3-Benzofluorene Enilconazole 0.005241842281840359 1 +Benzofluoranthene Enilconazole 0.0027828083564069 1 +Benzo(k)fluoranthene Enilconazole 0.0016504847458587732 1 +Indeno[1,2,3-cd]pyrene Enilconazole 0.0020332400822848924 1 +Benzophenone Enilconazole 0.032089510161029976 3 +4-Methylbenzophenone Enilconazole 0.052959950174165306 5 +2,6-Dichloro-4-nitroaniline Enilconazole 0.02290300093473022 7 +1-Methylphenanthrene Enilconazole 0.0005209844179711861 1 +Triclosan Enilconazole 0.019167716280827182 13 +Drometrizole Enilconazole 0.019235631024311937 6 +Enzacamene Enilconazole 0.0763820144841373 20 +1,2,7,9-Tetrachlorodibenzofuran Enilconazole 0.0012021493093755102 3 +2,2',3,4,5,5',6-Heptachlorobiphenyl Enilconazole 0.003893961240978133 3 +2,4,6-Trichlorobiphenyl Enilconazole 0.007368474196300345 10 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Enilconazole 0.0011003680142211475 3 +beta-Hexachlorocyclohexane Enilconazole 0.07011313000404837 20 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Enilconazole 0.03814894346901983 13 +Lindane Enilconazole 0.04183798827258589 16 +delta-Hexachlorocyclohexane Enilconazole 0.03808400418712284 15 +epsilon-Hexachlorocyclohexane Enilconazole 0.043466552620225786 13 +Pentachlorobenzene Enilconazole 0.009586728923266185 4 +Hexachlorobenzene Enilconazole 0.005784936034075776 1 +2,4'-Dichlorodiphenyldichloroethylene Enilconazole 0.002401667914862534 6 +2,4'-Dichlorodiphenyldichloroethane Enilconazole 0.021368804954253615 7 +2,4'-Dichlorodiphenyltrichloroethane Enilconazole 7.073150285629683e-05 1 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Enilconazole 0.012561231015541643 7 +2,4,4'-Trichlorobiphenyl Enilconazole 0.00531842688342545 6 +2,2',4,5,5'-Pentachlorobiphenyl Enilconazole 0.008333890489527492 7 +2,3',4,4',5-Pentachlorobiphenyl Enilconazole 0.006217251112858462 6 +2,2',3,4,4',5'-Hexachlorobiphenyl Enilconazole 0.0024755448821427175 3 +2,2',4,4',5,5'-Hexachlorobiphenyl Enilconazole 0.0005270119392198691 4 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Enilconazole 0.0029792101611572906 4 +2,2',5,5'-Tetrachlorobiphenyl Enilconazole 0.010065682323320349 9 +2,3',4,6-Tetrachlorobiphenyl Enilconazole 0.0060161446391237584 9 +2,3',5',6-Tetrachlorobiphenyl Enilconazole 0.006353080511695715 8 +2,2',3,4',5-Pentachlorobiphenyl Enilconazole 0.00928018933749883 8 +2,3,3',4,5-Pentachlorobiphenyl Enilconazole 0.005610981542424676 5 +3,3',4,5,5'-Pentachlorobiphenyl Enilconazole 0.006209083725527417 5 +2,3',4,4',5',6-Hexachlorobiphenyl Enilconazole 0.001138770634459495 3 +2,3,3',4,5,6-Hexachlorobiphenyl Enilconazole 0.001866321958955362 7 +2,3,3',4',5',6-Hexachlorobiphenyl Enilconazole 0.0012601785070781553 5 +2,3,3',4',5,5',6-Heptachlorobiphenyl Enilconazole 0.001661072643986318 4 +cis-Prallethrin Enilconazole 0.02400902079801226 15 +trans-Prallethrin Enilconazole 0.00883612840842191 11 +cis-Resmethrin Enilconazole 0.017734356186473028 7 +trans-Resmethrin Enilconazole 0.0009206912390522997 4 +cis-Tetramethrin Enilconazole 0.00041941564558454754 2 +trans-Tetramethrin Enilconazole 0.0004363676228922826 2 +Bifenthrin Enilconazole 0.006811295544058474 4 +Fenpropathrin Enilconazole 0.009711380362506643 8 +cis-Phenothrin Enilconazole 0.002930822916119273 4 +trans-Phenothrin Enilconazole 0.0028911921773319567 4 +cis-Cyphenothrin Enilconazole 0.013034593035876195 4 +cis-Fenvalerate Enilconazole 0.013428740966787181 3 +trans-Fenvalerate Enilconazole 0.014186049232797069 4 +Deltamethrin Enilconazole 0.0018257487067111931 6 +Chlorpyrifos oxon Enilconazole 0.02762920084145792 14 +lambda-Cyhalothrin Enilconazole 0.0011268249628564931 1 +Tefluthrin Enilconazole 0.0016549075596600327 3 +Transfluthrin Enilconazole 0.016188150560685354 11 +cis-Permethrin Enilconazole 0.0076796774007265615 8 +trans-Permethrin Enilconazole 0.00750364918733405 7 +cis-Allethrin Enilconazole 0.008691571657334324 9 +trans-Allethrin Enilconazole 0.005523121471858215 12 +cis-Cypermethrin_isomer1 Enilconazole 0.0019194206611253598 5 +trans-Cypermethrin_isomer1 Enilconazole 0.015503606843063206 9 +cis-Cypermethrin_isomer2 Enilconazole 0.0027017562427526873 8 +trans-Cypermethrin_isomer2 Enilconazole 0.0043262454779690335 11 +cis-Cyfluthrin_isomer1 Enilconazole 0.009933346131861564 7 +trans-Cyfluthrin_isomer1 Enilconazole 0.009807240941263007 8 +cis-Cyfluthrin_isomer2 Enilconazole 0.002639460418143608 3 +trans-Cyfluthrin_Isomer2 Enilconazole 0.007016072933197281 4 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Enilconazole 0.010073812974123507 9 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Enilconazole 0.007838925833408134 7 +Estragole Enilconazole 0.003361949692075206 2 +Benzyl benzoate Enilconazole 0.2768448097404112 8 +Benzyl cinnamate Enilconazole 0.19107355658780645 14 +Benzyl salicylate Enilconazole 0.15433876956472178 3 +Camphor Enilconazole 0.007679692044956043 2 +Eucalyptol Enilconazole 0.004019859024488739 2 +Coumarin Enilconazole 0.00754411573339368 2 +Limonene Enilconazole 0.002160516024136232 1 +Isomethyl-alpha-ionone Enilconazole 0.0040289315756113315 2 +delta-Iraldeine Enilconazole 0.0020047702069968987 2 +Safrole Enilconazole 0.0014316537639813935 2 +Cashmeran Enilconazole 0.013179631806597349 8 +Celestolide Enilconazole 0.004669382939401067 3 +Phantolide Enilconazole 0.0040855124094469845 4 +Iprovalicarb isomer 2 Enilconazole 0.019467392220231593 5 +Propoxur Enilconazole 0.024753370290001225 1 +Thiobencarb Enilconazole 0.02838143341922324 7 +Isoprocarb Enilconazole 0.0024708556209686316 1 +Linuron Enilconazole 0.3426511514359769 20 +Metobromuron Enilconazole 0.007293639258303489 6 +Monolinuron Enilconazole 0.07635196737175576 8 +Pirimicarb Enilconazole 0.0015524240797304071 1 +Benalaxyl Enilconazole 0.10670045780240522 7 +Benzoximate Enilconazole 0.00854608065995736 6 +Boscalid Enilconazole 0.006477733769105821 5 +Myclobutanil Enilconazole 0.07726756552900872 23 +Oxadixyl Enilconazole 0.01767577634021273 11 +Picoxystrobin Enilconazole 0.013222809843030613 8 +Piperonyl butoxide Enilconazole 0.0006990098576558243 2 +Terbumeton Enilconazole 0.017140299806106995 5 +Rotenone Enilconazole 0.0013847638927767456 5 +Enilconazole Enilconazole 1.0 57 +Acibenzolar-S-methyl Enilconazole 0.03565340976021997 6 +Bupirimate Enilconazole 0.3574903996460703 11 +Buprofezin Enilconazole 0.017040577457214903 15 +Carboxin Enilconazole 0.005271884306580018 4 +Ethofumesate Enilconazole 0.21426428394497732 19 +Fenamidone Enilconazole 0.0021231289122006507 7 +Perylene Acibenzolar-S-methyl 0.003087426600635205 1 +Phenanthrene Acibenzolar-S-methyl 0.0005761849276703691 1 +Anthracene Acibenzolar-S-methyl 0.0009425507741683684 1 +Acenaphthene Acibenzolar-S-methyl 0.0008149041511684863 3 +Fluoranthene Acibenzolar-S-methyl 0.002962474334234431 2 +Pyrene Acibenzolar-S-methyl 0.00244877187310337 2 +para-Terphenyl Acibenzolar-S-methyl 0.01831928693478192 3 +2,3-Benzofluorene Acibenzolar-S-methyl 0.00560766581052044 3 +Indeno[1,2,3-cd]pyrene Acibenzolar-S-methyl 0.004549444761642005 2 +Benzophenone Acibenzolar-S-methyl 0.001537237467333919 2 +4-Methylbenzophenone Acibenzolar-S-methyl 0.0016320011848117604 2 +2,4,6-Tribromophenol Acibenzolar-S-methyl 0.001036705587909716 1 +2,6-Dichloro-4-nitroaniline Acibenzolar-S-methyl 0.004570661510158922 4 +1-Methylphenanthrene Acibenzolar-S-methyl 0.006098771769399388 6 +Triclosan Acibenzolar-S-methyl 0.0003917830308259068 2 +Drometrizole Acibenzolar-S-methyl 0.0020305200104206887 2 +Enzacamene Acibenzolar-S-methyl 0.02833543062114457 11 +beta-Hexachlorocyclohexane Acibenzolar-S-methyl 0.09637206749655673 13 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Acibenzolar-S-methyl 0.008506476884365188 3 +Lindane Acibenzolar-S-methyl 0.008582949942155528 3 +delta-Hexachlorocyclohexane Acibenzolar-S-methyl 0.007996645046101985 3 +epsilon-Hexachlorocyclohexane Acibenzolar-S-methyl 0.009593287369012753 3 +2,4'-Dichlorodiphenyldichloroethane Acibenzolar-S-methyl 0.0015354298747379226 1 +2,2',4,4',5,5'-Hexachlorobiphenyl Acibenzolar-S-methyl 0.004160508007713025 2 +2,3,3',4,5,6-Hexachlorobiphenyl Acibenzolar-S-methyl 8.828868467117462e-05 1 +cis-Resmethrin Acibenzolar-S-methyl 0.0012158163309396387 1 +trans-Resmethrin Acibenzolar-S-methyl 0.00012396508159524317 1 +Fenpropathrin Acibenzolar-S-methyl 0.009340073963653732 3 +trans-Fenvalerate Acibenzolar-S-methyl 0.0006699593041477823 1 +Chlorpyrifos oxon Acibenzolar-S-methyl 0.007100956019166842 5 +cis-Permethrin Acibenzolar-S-methyl 0.0006711048949875755 1 +trans-Permethrin Acibenzolar-S-methyl 0.0005492665084062244 1 +trans-Allethrin Acibenzolar-S-methyl 7.283420804948281e-05 1 +cis-Cypermethrin_isomer1 Acibenzolar-S-methyl 0.0001365234518928281 1 +cis-Cypermethrin_isomer2 Acibenzolar-S-methyl 0.0022996035046355186 2 +trans-Cypermethrin_isomer2 Acibenzolar-S-methyl 0.005496466884488894 1 +trans-Cyfluthrin_Isomer2 Acibenzolar-S-methyl 0.0013558067554652583 3 +Estragole Acibenzolar-S-methyl 0.00034348138684641945 1 +Benzyl benzoate Acibenzolar-S-methyl 0.013564300480897833 2 +Benzyl cinnamate Acibenzolar-S-methyl 0.007227009231899024 2 +Benzyl salicylate Acibenzolar-S-methyl 0.00037728859411303534 1 +Camphor Acibenzolar-S-methyl 0.0005353692247453231 1 +Eucalyptol Acibenzolar-S-methyl 0.0015460728685949446 5 +Coumarin Acibenzolar-S-methyl 0.003301558804813864 1 +Limonene Acibenzolar-S-methyl 0.007166408111466832 3 +Isomethyl-alpha-ionone Acibenzolar-S-methyl 0.0023837683409130904 3 +delta-Iraldeine Acibenzolar-S-methyl 0.012974459484260445 7 +Safrole Acibenzolar-S-methyl 0.0026693329130568796 2 +Cashmeran Acibenzolar-S-methyl 0.0038738238834194927 6 +Celestolide Acibenzolar-S-methyl 0.0005245389884687943 3 +Phantolide Acibenzolar-S-methyl 0.00024405791142903522 2 +Propham Acibenzolar-S-methyl 0.009175058346040224 1 +Propoxur Acibenzolar-S-methyl 0.000447316438986001 1 +Isoprocarb Acibenzolar-S-methyl 0.0025004537341434332 2 +Linuron Acibenzolar-S-methyl 0.0013359603869192334 6 +Metobromuron Acibenzolar-S-methyl 0.00042776050842028554 4 +Monolinuron Acibenzolar-S-methyl 0.0044533557839981875 6 +Pirimicarb Acibenzolar-S-methyl 0.00015157986094048714 1 +Benalaxyl Acibenzolar-S-methyl 0.0004238918588736443 1 +Boscalid Acibenzolar-S-methyl 0.0006559498125107062 1 +Myclobutanil Acibenzolar-S-methyl 0.02941092953203582 9 +Oxadixyl Acibenzolar-S-methyl 0.005059917891576251 6 +Picoxystrobin Acibenzolar-S-methyl 0.00048688062754743624 2 +Terbumeton Acibenzolar-S-methyl 0.0025722019924966726 4 +Rotenone Acibenzolar-S-methyl 0.00187080542261103 1 +Enilconazole Acibenzolar-S-methyl 0.03565340976021997 6 +Acibenzolar-S-methyl Acibenzolar-S-methyl 1.0 34 +Bupirimate Acibenzolar-S-methyl 0.04266647318045118 3 +Buprofezin Acibenzolar-S-methyl 0.003816697858011043 5 +Carboxin Acibenzolar-S-methyl 0.000485903169206333 1 +Ethofumesate Acibenzolar-S-methyl 0.009096654439736741 2 +Fenamidone Acibenzolar-S-methyl 0.0022815011051092924 2 +Phenanthrene Bupirimate 0.0011408022608690373 2 +Anthracene Bupirimate 0.0013675869390337787 2 +Fluoranthene Bupirimate 0.0005822991384068592 1 +Pyrene Bupirimate 0.0006116884488868677 1 +para-Terphenyl Bupirimate 0.00820426876559726 2 +2,3-Benzofluorene Bupirimate 0.01643616085664876 1 +Indeno[1,2,3-cd]pyrene Bupirimate 0.019566520426608218 3 +Dibenzanthracene Bupirimate 0.01895236821118636 3 +Benzophenone Bupirimate 0.015822689504649805 5 +4-Methylbenzophenone Bupirimate 0.02513401812314624 5 +2,4,6-Tribromophenol Bupirimate 0.04942958580494405 3 +2,6-Dichloro-4-nitroaniline Bupirimate 0.004067451192005054 1 +1-Methylphenanthrene Bupirimate 0.0010899262431745616 2 +Triclosan Bupirimate 0.007645076092678377 6 +Drometrizole Bupirimate 0.03389915256929906 5 +Enzacamene Bupirimate 0.17065144056273399 31 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Bupirimate 0.03513807422649266 4 +Octrizole Bupirimate 0.001773230889001396 2 +2,2',3,4,5,5',6-Heptachlorobiphenyl Bupirimate 0.00016244970849700938 1 +2,4,6-Trichlorobiphenyl Bupirimate 0.00580666810495485 2 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Bupirimate 0.000109079039185685 1 +beta-Hexachlorocyclohexane Bupirimate 0.08219851677297808 17 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Bupirimate 0.05366525414076457 13 +Lindane Bupirimate 0.05417349428284349 13 +delta-Hexachlorocyclohexane Bupirimate 0.05057107452676657 15 +epsilon-Hexachlorocyclohexane Bupirimate 0.06250999344549128 14 +Pentachlorobenzene Bupirimate 0.03725963560659005 4 +2,4'-Dichlorodiphenyldichloroethylene Bupirimate 0.0008406629501247175 2 +2,4'-Dichlorodiphenyldichloroethane Bupirimate 0.04401457066348426 12 +2,4'-Dichlorodiphenyltrichloroethane Bupirimate 0.002517007879098467 2 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Bupirimate 0.042560001154847905 3 +2,4,4'-Trichlorobiphenyl Bupirimate 0.005783080642084959 2 +2,2',4,5,5'-Pentachlorobiphenyl Bupirimate 0.00046005505016307146 1 +2,3',4,4',5-Pentachlorobiphenyl Bupirimate 0.0007111027168279183 1 +2,2',3,4,4',5'-Hexachlorobiphenyl Bupirimate 0.00035438681116158397 1 +2,2',4,4',5,5'-Hexachlorobiphenyl Bupirimate 0.08080468626921994 3 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Bupirimate 0.0002323416281407549 1 +2,2',5,5'-Tetrachlorobiphenyl Bupirimate 0.0005450513313345102 1 +2,3',4,6-Tetrachlorobiphenyl Bupirimate 0.0018633733723772024 2 +2,3',5',6-Tetrachlorobiphenyl Bupirimate 0.0007093028538553828 1 +2,2',3,4',5-Pentachlorobiphenyl Bupirimate 0.00042854999502191357 1 +2,3,3',4,5-Pentachlorobiphenyl Bupirimate 0.0006039078618544999 1 +3,3',4,5,5'-Pentachlorobiphenyl Bupirimate 0.0007286930874892002 1 +2,3',4,4',5',6-Hexachlorobiphenyl Bupirimate 0.00041088478431685824 1 +2,3,3',4,5,6-Hexachlorobiphenyl Bupirimate 0.0012509662919911277 2 +2,3,3',4',5',6-Hexachlorobiphenyl Bupirimate 0.0004034451895576494 1 +2,3,3',4',5,6-Hexachlorobiphenyl Bupirimate 0.00042417025397102767 1 +2,3,3',4',5,5',6-Heptachlorobiphenyl Bupirimate 0.0002637480952731694 1 +cis-Prallethrin Bupirimate 0.0013499037018827116 1 +trans-Prallethrin Bupirimate 0.029832153926562608 17 +cis-Resmethrin Bupirimate 0.025451170594617205 14 +trans-Resmethrin Bupirimate 0.0003054262734405695 1 +cis-Tetramethrin Bupirimate 7.272948542411912e-05 1 +trans-Tetramethrin Bupirimate 0.00028660210775283905 1 +Bifenthrin Bupirimate 0.0034254461099470722 4 +Fenpropathrin Bupirimate 0.030873895064866968 20 +trans-Phenothrin Bupirimate 0.00014547523904264391 1 +cis-Cyphenothrin Bupirimate 0.043870912401929245 22 +Flucythrinate_isomer1 Bupirimate 0.0002998516431823665 1 +Flucythrinate_isomer2 Bupirimate 0.003377362729258015 5 +cis-Fenvalerate Bupirimate 0.011682496181461832 4 +trans-Fenvalerate Bupirimate 0.01525524249487704 9 +Deltamethrin Bupirimate 0.016223236536714012 11 +Chlorpyrifos oxon Bupirimate 0.02578655696790902 6 +lambda-Cyhalothrin Bupirimate 0.0002407900761955769 1 +Tefluthrin Bupirimate 0.026685635926931756 4 +Transfluthrin Bupirimate 0.008057382363051523 8 +cis-Permethrin Bupirimate 0.021367364800463463 9 +trans-Permethrin Bupirimate 0.020983494743280397 8 +cis-Allethrin Bupirimate 0.0008544447876733209 1 +trans-Allethrin Bupirimate 0.013129974118259877 13 +cis-Cypermethrin_isomer1 Bupirimate 0.005075903567438036 5 +trans-Cypermethrin_isomer1 Bupirimate 0.006344892204618639 8 +cis-Cypermethrin_isomer2 Bupirimate 0.013222926626138847 12 +trans-Cypermethrin_isomer2 Bupirimate 0.008396518708330792 10 +cis-Cyfluthrin_isomer1 Bupirimate 0.019082769637682337 8 +trans-Cyfluthrin_isomer1 Bupirimate 0.011690336403062607 11 +cis-Cyfluthrin_isomer2 Bupirimate 0.01841938311642168 11 +trans-Cyfluthrin_Isomer2 Bupirimate 0.01363486486264033 9 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Bupirimate 0.012032231218809314 3 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Bupirimate 0.0025098965498823495 1 +Estragole Bupirimate 0.08714303215187369 4 +Benzyl benzoate Bupirimate 0.11176781714869997 4 +Benzyl cinnamate Bupirimate 0.1335448307686227 8 +Benzyl salicylate Bupirimate 0.005621622450354493 4 +Camphor Bupirimate 0.07868451423587594 3 +Eucalyptol Bupirimate 0.1193262509026703 3 +Limonene Bupirimate 0.2844485523990927 4 +Isomethyl-alpha-ionone Bupirimate 0.009298307472542119 4 +delta-Iraldeine Bupirimate 0.00373662357381458 4 +Safrole Bupirimate 0.011031410553469147 3 +Cashmeran Bupirimate 0.22291138309203856 11 +Celestolide Bupirimate 0.041003184051977164 9 +Phantolide Bupirimate 0.025605078677037915 6 +Propham Bupirimate 0.08264881024505241 4 +Thiobencarb Bupirimate 0.0053280179295475735 6 +Isoprocarb Bupirimate 0.02497918124819649 2 +Linuron Bupirimate 0.2352467783639487 18 +Metobromuron Bupirimate 0.050710701439935356 5 +Monolinuron Bupirimate 0.0984755286224409 9 +Pirimicarb Bupirimate 0.01763576266075145 4 +Benalaxyl Bupirimate 0.08019477778972495 15 +Benzoximate Bupirimate 0.013161125771438948 3 +Boscalid Bupirimate 0.007343546411244261 6 +Myclobutanil Bupirimate 0.2102072941771961 22 +Oxadixyl Bupirimate 0.006685024772002079 11 +Picoxystrobin Bupirimate 0.02834437899704071 14 +Piperonyl butoxide Bupirimate 0.02903175663906652 14 +Terbumeton Bupirimate 0.024081777120139848 6 +Rotenone Bupirimate 0.0011973077904351979 2 +Enilconazole Bupirimate 0.3574903996460703 11 +Acibenzolar-S-methyl Bupirimate 0.04266647318045118 3 +Bupirimate Bupirimate 1.0 57 +Buprofezin Bupirimate 0.014674676618761708 19 +Carboxin Bupirimate 0.011536577877768999 2 +Ethofumesate Bupirimate 0.1079410688788675 23 +Fenamidone Bupirimate 0.3391095176584686 16 +Perylene Buprofezin 0.0016122911027146008 1 +Phenanthrene Buprofezin 0.005482078217434605 2 +Anthracene Buprofezin 0.00680636360303587 3 +Acenaphthene Buprofezin 0.001958578817948621 2 +Fluoranthene Buprofezin 0.009432792832204157 3 +Pyrene Buprofezin 0.007400285815343239 3 +para-Terphenyl Buprofezin 0.023644008937163653 5 +Benzo[b]naphtho[2,1-d]thiophene Buprofezin 0.05357111767162448 1 +2,3-Benzofluorene Buprofezin 0.0004853348891188344 1 +Benzofluoranthene Buprofezin 0.004474549407931861 1 +Benzo(k)fluoranthene Buprofezin 0.003095591935874004 1 +Indeno[1,2,3-cd]pyrene Buprofezin 0.0018627184673931463 1 +Dibenzanthracene Buprofezin 0.010331218772150185 3 +Benzophenone Buprofezin 0.003020648798786029 4 +4-Methylbenzophenone Buprofezin 0.0033367996063027694 2 +2,6-Dichloro-4-nitroaniline Buprofezin 0.04065283493039296 5 +1-Methylphenanthrene Buprofezin 0.0011725563522778407 2 +Triclosan Buprofezin 0.002883319018340263 7 +Drometrizole Buprofezin 0.1830886276643104 11 +Enzacamene Buprofezin 0.05200002008940655 23 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Buprofezin 0.009394254135985929 8 +Octrizole Buprofezin 0.014730534234454081 4 +2,2',3,4,5,5',6-Heptachlorobiphenyl Buprofezin 0.0002520419101409707 1 +beta-Hexachlorocyclohexane Buprofezin 0.033010012158286195 21 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Buprofezin 0.03544177698289223 15 +Lindane Buprofezin 0.04154416877352015 15 +delta-Hexachlorocyclohexane Buprofezin 0.03787430822224006 13 +epsilon-Hexachlorocyclohexane Buprofezin 0.0384063377464426 13 +2,4'-Dichlorodiphenyldichloroethylene Buprofezin 5.08439531198571e-05 1 +2,4'-Dichlorodiphenyldichloroethane Buprofezin 0.010227055999553793 10 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Buprofezin 0.00313722221881542 2 +2,3',4,4',5-Pentachlorobiphenyl Buprofezin 0.0010668458433127643 1 +2,2',3,4,4',5'-Hexachlorobiphenyl Buprofezin 0.00038864529247779303 1 +2,2',4,4',5,5'-Hexachlorobiphenyl Buprofezin 0.00025988672930554003 1 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Buprofezin 0.00015680051055230344 1 +2,2',5,5'-Tetrachlorobiphenyl Buprofezin 0.0004624734892415036 2 +2,3',5',6-Tetrachlorobiphenyl Buprofezin 0.0004730054314827068 1 +cis-Prallethrin Buprofezin 0.005383288119288846 4 +trans-Prallethrin Buprofezin 0.05794797972382112 15 +cis-Resmethrin Buprofezin 0.03535835570179961 27 +trans-Resmethrin Buprofezin 7.680499228414228e-05 1 +cis-Tetramethrin Buprofezin 0.0009284355178310872 3 +trans-Tetramethrin Buprofezin 0.0018722091075352389 2 +Bifenthrin Buprofezin 0.004245627396559782 3 +Fenpropathrin Buprofezin 0.023087610645620156 17 +cis-Cyphenothrin Buprofezin 0.030159481842583578 21 +trans-Cyphenothrin Buprofezin 7.539842266288533e-05 1 +Flucythrinate_isomer1 Buprofezin 0.0037686495328358794 1 +Flucythrinate_isomer2 Buprofezin 0.0032430317530297488 1 +cis-Fenvalerate Buprofezin 0.016072999615875296 9 +trans-Fenvalerate Buprofezin 0.017389659432501883 14 +Deltamethrin Buprofezin 0.05006851646920116 21 +Chlorpyrifos oxon Buprofezin 0.010673281166499902 6 +Tefluthrin Buprofezin 0.06369714605750054 8 +Transfluthrin Buprofezin 0.024630112919304975 14 +cis-Permethrin Buprofezin 0.00789966362003755 8 +trans-Permethrin Buprofezin 0.008698905151640228 7 +cis-Allethrin Buprofezin 0.0006903539890942449 3 +trans-Allethrin Buprofezin 0.12126135725540077 12 +cis-Cypermethrin_isomer1 Buprofezin 0.056859377896756935 9 +trans-Cypermethrin_isomer1 Buprofezin 0.002112479499827068 5 +cis-Cypermethrin_isomer2 Buprofezin 0.023290505865315968 11 +trans-Cypermethrin_isomer2 Buprofezin 0.027944545464161544 17 +cis-Cyfluthrin_isomer1 Buprofezin 0.020809660700680608 8 +trans-Cyfluthrin_isomer1 Buprofezin 0.027290666142612652 13 +cis-Cyfluthrin_isomer2 Buprofezin 0.062070820557049565 13 +trans-Cyfluthrin_Isomer2 Buprofezin 0.056379104540522106 19 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Buprofezin 0.0010618340870860638 2 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Buprofezin 0.00018202787782330818 1 +Estragole Buprofezin 0.03030136314390304 4 +Benzyl benzoate Buprofezin 0.018308380986593067 3 +Benzyl cinnamate Buprofezin 0.031112759381277583 5 +Camphor Buprofezin 0.06572468606907257 5 +Eucalyptol Buprofezin 0.008498571152159585 5 +Coumarin Buprofezin 0.0874543725961517 5 +Limonene Buprofezin 0.0494976047646462 6 +Isomethyl-alpha-ionone Buprofezin 0.0482711146582623 12 +delta-Iraldeine Buprofezin 0.01121134743565558 6 +Safrole Buprofezin 0.007684052801681994 4 +Cashmeran Buprofezin 0.051419794804441456 14 +Celestolide Buprofezin 0.025974813048559094 13 +Phantolide Buprofezin 0.031259727793914165 12 +Propham Buprofezin 0.006377595614562137 2 +Propoxur Buprofezin 0.13158342982426277 3 +Thiobencarb Buprofezin 0.07046990151033236 6 +Isoprocarb Buprofezin 0.0011562401860819814 2 +Linuron Buprofezin 0.05152306966785904 19 +Metobromuron Buprofezin 0.021168832217863164 9 +Monolinuron Buprofezin 0.04405808356882292 8 +Pirimicarb Buprofezin 0.009412328169609475 6 +Benalaxyl Buprofezin 0.010270629545162361 10 +Benzoximate Buprofezin 0.005724512691352124 6 +Boscalid Buprofezin 0.16077339897947077 7 +Myclobutanil Buprofezin 0.050248212191555675 23 +Oxadixyl Buprofezin 0.13950999548122273 28 +Picoxystrobin Buprofezin 0.19876674669894973 12 +Piperonyl butoxide Buprofezin 0.036017468235979164 21 +Terbumeton Buprofezin 0.10010519786837618 11 +Rotenone Buprofezin 0.05864174832615211 11 +Enilconazole Buprofezin 0.017040577457214903 15 +Acibenzolar-S-methyl Buprofezin 0.003816697858011043 5 +Bupirimate Buprofezin 0.014674676618761708 19 +Buprofezin Buprofezin 1.0 81 +Carboxin Buprofezin 0.019264087889285814 4 +Ethofumesate Buprofezin 0.006130350456356002 8 +Fenamidone Buprofezin 0.0166891482966783 15 +Phenanthrene Carboxin 0.011701311096170848 3 +Anthracene Carboxin 0.01239267758228088 3 +Fluoranthene Carboxin 0.0022619165313401746 1 +Pyrene Carboxin 0.0023760780727796753 1 +para-Terphenyl Carboxin 0.009160998651685487 2 +Benzo[b]naphtho[2,1-d]thiophene Carboxin 0.004757859005231351 2 +Benzophenone Carboxin 0.0019384975260878115 1 +4-Methylbenzophenone Carboxin 0.008703642638199748 2 +2,6-Dichloro-4-nitroaniline Carboxin 0.0006060760445635622 1 +1-Methylphenanthrene Carboxin 0.0005445103697426082 1 +Triclosan Carboxin 0.02158480576043328 3 +Drometrizole Carboxin 0.021231669873993095 4 +Enzacamene Carboxin 0.028287493609696374 9 +1,2,7,9-Tetrachlorodibenzofuran Carboxin 0.0007256884179627001 1 +2,4,6-Trichlorobiphenyl Carboxin 0.0034831001628819825 3 +beta-Hexachlorocyclohexane Carboxin 0.03668777462782617 8 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Carboxin 0.005534816688639103 5 +Lindane Carboxin 0.006604266412839221 5 +delta-Hexachlorocyclohexane Carboxin 0.005895091833996928 4 +epsilon-Hexachlorocyclohexane Carboxin 0.005468895487496987 4 +Pentachlorobenzene Carboxin 0.0011964134521663269 1 +2,4'-Dichlorodiphenyldichloroethylene Carboxin 9.72027230594894e-05 1 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Carboxin 0.036589928563197024 2 +2,4,4'-Trichlorobiphenyl Carboxin 0.0009787719577494058 1 +2,3',4,4',5-Pentachlorobiphenyl Carboxin 0.0003862178465716639 1 +2,2',3,4,4',5'-Hexachlorobiphenyl Carboxin 0.00014069675472033757 1 +2,2',5,5'-Tetrachlorobiphenyl Carboxin 0.0004999688427652801 3 +2,3',5',6-Tetrachlorobiphenyl Carboxin 0.00038347994221797545 2 +cis-Prallethrin Carboxin 0.0009399953876080616 3 +trans-Prallethrin Carboxin 0.0027450427367034 4 +trans-Resmethrin Carboxin 0.00014562764143700175 1 +cis-Tetramethrin Carboxin 0.000936832958897251 3 +Fenpropathrin Carboxin 0.0018227410732616783 3 +trans-Phenothrin Carboxin 0.0001091035001599609 1 +Deltamethrin Carboxin 0.011437232049976065 4 +Chlorpyrifos oxon Carboxin 0.0007804316819836678 3 +Transfluthrin Carboxin 0.00033142364683485083 2 +cis-Permethrin Carboxin 0.000355567455702137 1 +trans-Permethrin Carboxin 0.00029101455875986924 1 +cis-Allethrin Carboxin 0.010579586904047653 1 +trans-Allethrin Carboxin 0.008474075327663514 3 +cis-Cypermethrin_isomer1 Carboxin 8.987329544749785e-05 1 +trans-Cypermethrin_isomer1 Carboxin 0.0006358427533817798 1 +cis-Cypermethrin_isomer2 Carboxin 0.0002719399874185579 2 +trans-Cypermethrin_isomer2 Carboxin 0.007981188249487193 6 +cis-Cyfluthrin_isomer2 Carboxin 0.0014272179770020378 2 +trans-Cyfluthrin_Isomer2 Carboxin 0.001305985629147412 4 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Carboxin 0.0027330265356946366 2 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Carboxin 0.0018712398604648658 2 +Estragole Carboxin 0.00831638901819115 3 +Benzyl benzoate Carboxin 0.008739485018691606 4 +Benzyl cinnamate Carboxin 0.021593394995713014 8 +Camphor Carboxin 0.0001694241029121043 2 +Eucalyptol Carboxin 0.0019311932452006702 3 +Coumarin Carboxin 0.00012897725386387557 1 +Limonene Carboxin 0.006095515438480696 2 +Isomethyl-alpha-ionone Carboxin 0.002006042449542631 2 +delta-Iraldeine Carboxin 0.0011315089004701677 2 +Safrole Carboxin 0.0007286648695300582 2 +Cashmeran Carboxin 0.0050845328373032555 5 +Celestolide Carboxin 0.03035927045106904 4 +Phantolide Carboxin 0.029915461215431267 5 +Propham Carboxin 0.00029695932607705686 1 +Thiobencarb Carboxin 0.0008018324386801216 1 +Linuron Carboxin 0.005072509722351495 9 +Metobromuron Carboxin 0.0024276706943108114 3 +Monolinuron Carboxin 0.0035846784505456394 4 +Pirimicarb Carboxin 0.0011872192389577802 2 +Benalaxyl Carboxin 0.012639834188143148 4 +Benzoximate Carboxin 0.008372547562059214 4 +Boscalid Carboxin 0.004609653039224778 1 +Butafenacil Carboxin 0.01926867908587934 2 +Myclobutanil Carboxin 0.006786611550508951 5 +Oxadixyl Carboxin 0.03024599846819319 7 +Picoxystrobin Carboxin 0.03915475632899445 3 +Piperonyl butoxide Carboxin 0.00043402402950425476 1 +Terbumeton Carboxin 0.003625081313329933 2 +Enilconazole Carboxin 0.005271884306580018 4 +Acibenzolar-S-methyl Carboxin 0.000485903169206333 1 +Bupirimate Carboxin 0.011536577877768999 2 +Buprofezin Carboxin 0.019264087889285814 4 +Carboxin Carboxin 0.9999999999999996 17 +Ethofumesate Carboxin 0.007640564541242704 3 +Fenamidone Carboxin 0.002867840748348977 2 +Perylene Ethofumesate 0.002652615111824328 1 +Acenaphthene Ethofumesate 0.019061064319223945 2 +para-Terphenyl Ethofumesate 0.047702185996013995 2 +Benzo[b]naphtho[2,1-d]thiophene Ethofumesate 0.015865557769227955 2 +Benzofluoranthene Ethofumesate 0.004857776988185384 1 +Benzo(k)fluoranthene Ethofumesate 0.004001999015890093 1 +Indeno[1,2,3-cd]pyrene Ethofumesate 0.026853097806534283 4 +Dibenzanthracene Ethofumesate 0.046937164657672496 4 +Benzophenone Ethofumesate 0.003577411274444052 2 +4-Methylbenzophenone Ethofumesate 0.009870967110749751 2 +2,4,6-Tribromophenol Ethofumesate 0.040875113166139176 3 +2,6-Dichloro-4-nitroaniline Ethofumesate 0.01504617664864533 2 +Triclosan Ethofumesate 0.017624773431759708 11 +Drometrizole Ethofumesate 0.016982450075953583 4 +Enzacamene Ethofumesate 0.18675414784563574 15 +Octrizole Ethofumesate 0.00036434306612498395 1 +1,2,7,9-Tetrachlorodibenzofuran Ethofumesate 0.004789924311349197 3 +2,2',3,4,5,5',6-Heptachlorobiphenyl Ethofumesate 0.0005636395815701312 1 +2,4,6-Trichlorobiphenyl Ethofumesate 0.03384369964968796 9 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Ethofumesate 0.0010214355576870077 2 +beta-Hexachlorocyclohexane Ethofumesate 0.07922514426146929 16 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Ethofumesate 0.02549601122828108 14 +Lindane Ethofumesate 0.0271854837654889 16 +delta-Hexachlorocyclohexane Ethofumesate 0.033012143587009386 18 +epsilon-Hexachlorocyclohexane Ethofumesate 0.02779875521831152 15 +Pentachlorobenzene Ethofumesate 0.043250559493766515 5 +2,4'-Dichlorodiphenyldichloroethylene Ethofumesate 0.003095616709458623 5 +2,4'-Dichlorodiphenyldichloroethane Ethofumesate 0.07507276547873777 13 +2,4'-Dichlorodiphenyltrichloroethane Ethofumesate 0.0046951388622044924 4 +1,2,7,9-Tetrachlorodibenzo-p-dioxin Ethofumesate 0.032963799076938756 3 +2,4,4'-Trichlorobiphenyl Ethofumesate 0.038488124321124424 9 +2,2',4,5,5'-Pentachlorobiphenyl Ethofumesate 0.0018189246683110586 2 +2,3',4,4',5-Pentachlorobiphenyl Ethofumesate 0.0028402681909919765 2 +2,2',3,4,4',5'-Hexachlorobiphenyl Ethofumesate 0.0038984881095892186 3 +2,2',4,4',5,5'-Hexachlorobiphenyl Ethofumesate 0.0663460024179697 3 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Ethofumesate 0.0008061383383091081 1 +2,2',5,5'-Tetrachlorobiphenyl Ethofumesate 0.007959497486693518 5 +2,3',4,6-Tetrachlorobiphenyl Ethofumesate 0.012907605412617965 6 +2,3',5',6-Tetrachlorobiphenyl Ethofumesate 0.006855340958446637 4 +2,2',3,4',5-Pentachlorobiphenyl Ethofumesate 0.001848819859420678 2 +2,3,3',4,5-Pentachlorobiphenyl Ethofumesate 0.0027138858900585504 2 +3,3',4,5,5'-Pentachlorobiphenyl Ethofumesate 0.0030914565931732373 2 +2,3',4,4',5',6-Hexachlorobiphenyl Ethofumesate 0.0028843126221772047 3 +2,3,3',4,5,6-Hexachlorobiphenyl Ethofumesate 0.0037623721073201757 3 +2,3,3',4',5',6-Hexachlorobiphenyl Ethofumesate 0.0028659464666977367 3 +2,3,3',4',5,6-Hexachlorobiphenyl Ethofumesate 0.002469763900585462 2 +2,3,3',4',5,5',6-Heptachlorobiphenyl Ethofumesate 0.0009151070041004416 1 +cis-Prallethrin Ethofumesate 0.1107515398999193 21 +trans-Prallethrin Ethofumesate 0.019419082590888044 20 +cis-Resmethrin Ethofumesate 0.05709016637373399 9 +trans-Resmethrin Ethofumesate 7.229946821543246e-05 1 +cis-Tetramethrin Ethofumesate 0.03214626486385592 4 +trans-Tetramethrin Ethofumesate 0.03139181669471074 5 +Bifenthrin Ethofumesate 0.0024520565737196796 4 +Fenpropathrin Ethofumesate 0.023345001211028622 19 +cis-Phenothrin Ethofumesate 0.0009623574180419156 2 +trans-Phenothrin Ethofumesate 6.829930089123796e-05 1 +cis-Cyphenothrin Ethofumesate 0.015416116200632587 11 +Flucythrinate_isomer2 Ethofumesate 0.00048226623966979396 2 +cis-Fenvalerate Ethofumesate 0.004238945942819365 3 +trans-Fenvalerate Ethofumesate 0.00528990458242641 6 +Deltamethrin Ethofumesate 0.0016532132300030049 3 +Chlorpyrifos oxon Ethofumesate 0.03008805733732632 10 +Tefluthrin Ethofumesate 0.010162821087072343 4 +Transfluthrin Ethofumesate 0.029157306058932218 12 +cis-Permethrin Ethofumesate 0.025355745529664703 10 +trans-Permethrin Ethofumesate 0.0265397848335148 9 +cis-Allethrin Ethofumesate 0.015675867922882645 14 +trans-Allethrin Ethofumesate 0.01652021189677433 17 +cis-Cypermethrin_isomer1 Ethofumesate 0.013583544672975737 9 +trans-Cypermethrin_isomer1 Ethofumesate 0.003910802994271649 7 +cis-Cypermethrin_isomer2 Ethofumesate 0.011514274385631943 9 +trans-Cypermethrin_isomer2 Ethofumesate 0.011392140739981982 7 +cis-Cyfluthrin_isomer1 Ethofumesate 0.061345238857155066 4 +trans-Cyfluthrin_isomer1 Ethofumesate 0.05211529208643984 6 +cis-Cyfluthrin_isomer2 Ethofumesate 0.007261506514689489 6 +trans-Cyfluthrin_Isomer2 Ethofumesate 0.0010150525477232038 4 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Ethofumesate 0.008162864613404874 3 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Ethofumesate 0.0027788573537559235 1 +Estragole Ethofumesate 0.0048181099895277975 1 +Benzyl benzoate Ethofumesate 0.19986348315921174 5 +Benzyl cinnamate Ethofumesate 0.1491782060681677 12 +Benzyl salicylate Ethofumesate 0.02612806912539224 6 +Camphor Ethofumesate 0.0003202690777058269 1 +Eucalyptol Ethofumesate 0.0009642642186282878 1 +Limonene Ethofumesate 0.015567679611989524 1 +Isomethyl-alpha-ionone Ethofumesate 0.007556052698811984 2 +Safrole Ethofumesate 0.004007333370239634 2 +Cashmeran Ethofumesate 0.021883793502946777 6 +Celestolide Ethofumesate 0.0004947004137277796 2 +Phantolide Ethofumesate 0.0010110333887924853 3 +Iprovalicarb isomer 2 Ethofumesate 0.0007152441327478331 1 +Propham Ethofumesate 0.0008694461863730297 1 +Propoxur Ethofumesate 0.0007975915751840642 1 +Thiobencarb Ethofumesate 0.041373446740237185 6 +Isoprocarb Ethofumesate 0.000849016367431184 1 +Linuron Ethofumesate 0.1164944277710488 27 +Metobromuron Ethofumesate 0.013509973424897055 10 +Monolinuron Ethofumesate 0.03985367849716299 8 +Pirimicarb Ethofumesate 0.0012060403391046337 3 +Benalaxyl Ethofumesate 0.11935916738712983 12 +Benzoximate Ethofumesate 0.0019639190156446325 4 +Boscalid Ethofumesate 0.0013748628337669718 5 +Butafenacil Ethofumesate 0.0317854774013463 1 +Myclobutanil Ethofumesate 0.1558977110222132 19 +Oxadixyl Ethofumesate 0.014345386694957156 8 +Picoxystrobin Ethofumesate 0.015208293160793463 7 +Piperonyl butoxide Ethofumesate 0.004975840661608583 4 +Terbumeton Ethofumesate 0.028830083229516423 5 +Rotenone Ethofumesate 0.0012552816488229767 4 +Enilconazole Ethofumesate 0.21426428394497732 19 +Acibenzolar-S-methyl Ethofumesate 0.009096654439736741 2 +Bupirimate Ethofumesate 0.1079410688788675 23 +Buprofezin Ethofumesate 0.006130350456356002 8 +Carboxin Ethofumesate 0.007640564541242704 3 +Ethofumesate Ethofumesate 0.9999999999999988 48 +Fenamidone Ethofumesate 0.021945212693018183 14 +Perylene Fenamidone 0.003528882271834487 1 +Phenanthrene Fenamidone 0.015071423169004209 4 +Anthracene Fenamidone 0.01752672237557547 4 +Acenaphthene Fenamidone 0.0012278672124513919 1 +Fluoranthene Fenamidone 0.02457732872594147 3 +Pyrene Fenamidone 0.028089820111006143 3 +para-Terphenyl Fenamidone 0.020559718677529624 5 +Benzo[b]naphtho[2,1-d]thiophene Fenamidone 0.005829674957204082 3 +2,3-Benzofluorene Fenamidone 0.0015946384059203665 2 +Benzofluoranthene Fenamidone 0.010535580085179396 2 +Benzo(k)fluoranthene Fenamidone 0.007238048072503043 2 +Indeno[1,2,3-cd]pyrene Fenamidone 0.004927768302894852 2 +Dibenzanthracene Fenamidone 0.0071872334678916685 2 +Benzophenone Fenamidone 0.07913720198135349 3 +4-Methylbenzophenone Fenamidone 0.06304990188039904 5 +2,4,6-Tribromophenol Fenamidone 0.006318930777064041 3 +2,6-Dichloro-4-nitroaniline Fenamidone 0.07368259593632372 6 +1-Methylphenanthrene Fenamidone 0.008442291915136306 5 +Triclosan Fenamidone 0.00699968309054316 7 +Drometrizole Fenamidone 0.07019719341011542 9 +Enzacamene Fenamidone 0.2398882344714446 20 +2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol Fenamidone 0.0229385340033579 6 +Octrizole Fenamidone 0.01487726657821838 6 +2,2',3,4,5,5',6-Heptachlorobiphenyl Fenamidone 0.004929592584065554 5 +2,4,6-Trichlorobiphenyl Fenamidone 0.014094580531893271 3 +2,2',3,3',4,5',6,6'-Octachlorobiphenyl Fenamidone 0.005184721153651502 3 +beta-Hexachlorocyclohexane Fenamidone 0.02402038383021682 7 +alpha-1,2,3,4,5,6-Hexachlorocyclohexane Fenamidone 0.005598808948450314 8 +Lindane Fenamidone 0.006086228481598814 7 +delta-Hexachlorocyclohexane Fenamidone 0.005641055153174164 7 +epsilon-Hexachlorocyclohexane Fenamidone 0.0059533976604853696 8 +Pentachlorobenzene Fenamidone 0.0012026254671697182 1 +Hexachlorobenzene Fenamidone 0.00481561807356803 1 +2,4'-Dichlorodiphenyldichloroethylene Fenamidone 0.0008733064074341988 3 +2,4'-Dichlorodiphenyldichloroethane Fenamidone 0.02926724665280256 9 +2,4'-Dichlorodiphenyltrichloroethane Fenamidone 0.03973174515467047 4 +2,4,4'-Trichlorobiphenyl Fenamidone 0.0017110803566769432 2 +2,2',4,5,5'-Pentachlorobiphenyl Fenamidone 0.0004537488222312789 1 +2,3',4,4',5-Pentachlorobiphenyl Fenamidone 0.0008768839784626263 2 +2,2',3,4,4',5'-Hexachlorobiphenyl Fenamidone 0.002078720093069269 3 +2,2',4,4',5,5'-Hexachlorobiphenyl Fenamidone 0.15068343708487614 5 +2,2',3,4,4',5,5'-Heptachlorobiphenyl Fenamidone 0.004534614144447201 6 +2,2',5,5'-Tetrachlorobiphenyl Fenamidone 0.0005040922793645043 2 +2,3',4,6-Tetrachlorobiphenyl Fenamidone 0.0006132574916066991 2 +2,3',5',6-Tetrachlorobiphenyl Fenamidone 0.0006023439826045464 2 +2,2',3,4',5-Pentachlorobiphenyl Fenamidone 0.0009962252275582525 2 +3,3',4,5,5'-Pentachlorobiphenyl Fenamidone 0.0007132215414105701 1 +2,3',4,4',5',6-Hexachlorobiphenyl Fenamidone 0.003941192991095589 3 +2,3,3',4,5,6-Hexachlorobiphenyl Fenamidone 0.0032602230184353796 4 +2,3,3',4',5',6-Hexachlorobiphenyl Fenamidone 0.003902911013387605 3 +2,3,3',4',5,6-Hexachlorobiphenyl Fenamidone 0.0028816112771112476 3 +2,3,3',4',5,5',6-Heptachlorobiphenyl Fenamidone 0.004129652769687335 4 +cis-Prallethrin Fenamidone 0.02063893548098056 6 +trans-Prallethrin Fenamidone 0.0636896775821581 18 +cis-Resmethrin Fenamidone 0.004385623187808619 8 +trans-Resmethrin Fenamidone 0.0037438584101095406 3 +cis-Tetramethrin Fenamidone 0.01457741637519401 10 +trans-Tetramethrin Fenamidone 0.01998288532279959 5 +Bifenthrin Fenamidone 0.016943871184680423 3 +Fenpropathrin Fenamidone 0.020485320040871696 12 +cis-Phenothrin Fenamidone 6.285139330345371e-05 1 +cis-Cyphenothrin Fenamidone 0.01577650392972678 12 +Flucythrinate_isomer1 Fenamidone 0.011702041332335697 2 +Flucythrinate_isomer2 Fenamidone 0.010479081997924272 3 +cis-Fenvalerate Fenamidone 0.0026839418346610074 4 +trans-Fenvalerate Fenamidone 0.005168753640460431 7 +Deltamethrin Fenamidone 0.02538556396055245 8 +Chlorpyrifos oxon Fenamidone 0.008017165415374613 6 +lambda-Cyhalothrin Fenamidone 0.004129170239233964 2 +Tefluthrin Fenamidone 0.048329475132303006 9 +Transfluthrin Fenamidone 0.00434534268029665 5 +cis-Permethrin Fenamidone 0.0336080987239482 12 +trans-Permethrin Fenamidone 0.037158313842249 12 +cis-Allethrin Fenamidone 0.029034992247889045 6 +trans-Allethrin Fenamidone 0.08565057856307288 16 +cis-Cypermethrin_isomer1 Fenamidone 0.10145493598365102 13 +trans-Cypermethrin_isomer1 Fenamidone 0.018538092241168595 9 +cis-Cypermethrin_isomer2 Fenamidone 0.09931273097453466 12 +trans-Cypermethrin_isomer2 Fenamidone 0.06070353397555056 14 +cis-Cyfluthrin_isomer1 Fenamidone 0.002741342514267584 9 +trans-Cyfluthrin_isomer1 Fenamidone 0.00460623189175496 6 +cis-Cyfluthrin_isomer2 Fenamidone 0.013560322081058994 12 +trans-Cyfluthrin_Isomer2 Fenamidone 0.012723588396856826 11 +1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin Fenamidone 0.0014932550806373572 2 +1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin Fenamidone 0.007463259062288398 4 +Estragole Fenamidone 0.1412047674540015 8 +Benzyl benzoate Fenamidone 0.003501755080485208 3 +Benzyl cinnamate Fenamidone 0.01046473315565069 5 +Benzyl salicylate Fenamidone 0.0003965607968942006 1 +Camphor Fenamidone 0.20590013512001082 7 +Eucalyptol Fenamidone 0.35784239189966305 8 +Coumarin Fenamidone 0.04127530460264906 3 +Limonene Fenamidone 0.4549680796955883 5 +Isomethyl-alpha-ionone Fenamidone 0.023153444567903744 5 +delta-Iraldeine Fenamidone 0.014791952326994103 7 +Safrole Fenamidone 0.033972430110607105 7 +Cashmeran Fenamidone 0.3711542904483082 10 +Celestolide Fenamidone 0.03604508634054142 6 +Phantolide Fenamidone 0.04706388584812521 6 +Propham Fenamidone 0.058857146107057945 5 +Thiobencarb Fenamidone 0.001747548159513367 5 +Isoprocarb Fenamidone 0.044272293314883686 3 +Linuron Fenamidone 0.04061042591948574 11 +Metobromuron Fenamidone 0.052801064317870655 8 +Monolinuron Fenamidone 0.03570076858640123 5 +Pirimicarb Fenamidone 0.09776996663893509 6 +Benalaxyl Fenamidone 0.04001833146441783 15 +Benzoximate Fenamidone 0.0014714555648693989 4 +Boscalid Fenamidone 0.0004504195432699507 4 +Myclobutanil Fenamidone 0.11173292584219889 10 +Oxadixyl Fenamidone 0.00309658302518114 7 +Picoxystrobin Fenamidone 0.011345966685709261 11 +Piperonyl butoxide Fenamidone 0.015934410043558587 7 +Terbumeton Fenamidone 0.014135762445538736 5 +Rotenone Fenamidone 0.001702586530993099 3 +Enilconazole Fenamidone 0.0021231289122006507 7 +Acibenzolar-S-methyl Fenamidone 0.0022815011051092924 2 +Bupirimate Fenamidone 0.3391095176584686 16 +Buprofezin Fenamidone 0.0166891482966783 15 +Carboxin Fenamidone 0.002867840748348977 2 +Ethofumesate Fenamidone 0.021945212693018183 14 +Fenamidone Fenamidone 0.9999999999999996 47
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/metadata_match/inchi_key_inner.json Tue Jun 27 14:29:16 2023 +0000 @@ -0,0 +1,1 @@ +{"__Scores__": true, "is_symmetric": false, "references": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 1751846.0], [178.0775, 13724432.0], [179.08078, 2250119.0], [180.08412, 138203.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], 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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/metadata_match/inner_join_ri_20.json Tue Jun 27 14:29:16 2023 +0000 @@ -0,0 +1,1 @@ +{"__Scores__": true, "is_symmetric": false, "references": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/metadata_match/left_join_ri_20.json Tue Jun 27 14:29:16 2023 +0000 @@ -0,0 +1,1 @@ +{"__Scores__": true, "is_symmetric": false, "references": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": null, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/metadata_match/ri_match_60.json Tue Jun 27 14:29:16 2023 +0000 @@ -0,0 +1,1 @@ +{"__Scores__": true, "is_symmetric": false, "references": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.062": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06982": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.0775": "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 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C7H7", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06204": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06984": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07754": "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02299": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "87.02298": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03079": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03863": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "176.06194": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07756": "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], [101.03863, 381288.0], [150.04642, 86059.0], [174.04634, 246963.0], [176.06194, 141676.0], [198.0464, 244370.0], [199.05429, 285767.0], [200.06207, 1958890.0], [201.06982, 1103710.0], [202.07756, 8104188.0], [203.08084, 1377015.0], [204.08421, 98067.0], [219.08043, 186623.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"87.02299": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.0308": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03864": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07759": "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"88.03077": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "101.03861": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06976": "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True", "176.06192": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "189.06972": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06986": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "213.06973": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.08548": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "227.08588": "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11", "230.10886": "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[88.03077, 233962.0], [101.03861, 353544.0], [113.03854, 437845.0], [115.05423, 690291.0], [128.062, 293046.0], [151.05412, 266397.0], [152.06195, 961184.0], [153.06976, 409346.0], [176.06192, 232793.0], [189.06972, 408734.0], [200.0619, 342984.0], [201.06986, 238974.0], [202.07758, 1292332.0], [203.08093, 374439.0], [213.06973, 256631.0], [215.08548, 1220866.0], [216.08881, 217320.0], [224.062, 181393.0], [226.07771, 1503774.0], [227.08588, 1198323.0], [228.09344, 2885510.0], [229.10123, 1791323.0], [230.10886, 17890056.0], [231.11214, 3536976.0], [232.11542, 320231.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "163.05408": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05406": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06969": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06973": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "233.04245": "Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S", "234.04965": "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False"}, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"163.05414": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05412": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06975": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "211.05426": "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7", "213.0699": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.0855": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "216.09326": "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}], "queries": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.062": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06982": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.0775": "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 1751846.0], [178.0775, 13724432.0], [179.08078, 2250119.0], [180.08412, 138203.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03077": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02297": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06204": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06984": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07754": "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02299": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "87.02298": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03079": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03863": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "176.06194": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07756": "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], [101.03863, 381288.0], [150.04642, 86059.0], [174.04634, 246963.0], [176.06194, 141676.0], [198.0464, 244370.0], [199.05429, 285767.0], [200.06207, 1958890.0], [201.06982, 1103710.0], [202.07756, 8104188.0], [203.08084, 1377015.0], [204.08421, 98067.0], [219.08043, 186623.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"87.02299": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.0308": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03864": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07759": "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"88.03077": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "101.03861": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06976": "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True", "176.06192": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "189.06972": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06986": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "213.06973": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.08548": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "227.08588": "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11", "230.10886": "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[88.03077, 233962.0], [101.03861, 353544.0], [113.03854, 437845.0], [115.05423, 690291.0], [128.062, 293046.0], [151.05412, 266397.0], [152.06195, 961184.0], [153.06976, 409346.0], [176.06192, 232793.0], [189.06972, 408734.0], [200.0619, 342984.0], [201.06986, 238974.0], [202.07758, 1292332.0], [203.08093, 374439.0], [213.06973, 256631.0], [215.08548, 1220866.0], [216.08881, 217320.0], [224.062, 181393.0], [226.07771, 1503774.0], [227.08588, 1198323.0], [228.09344, 2885510.0], [229.10123, 1791323.0], [230.10886, 17890056.0], [231.11214, 3536976.0], [232.11542, 320231.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "163.05408": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05406": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06969": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06973": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "233.04245": "Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S", "234.04965": "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False"}, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"163.05414": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05412": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06975": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "211.05426": "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7", "213.0699": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.0855": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "216.09326": "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}], "n_row": 7, "n_col": 7, "row": [0, 0, 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6], "col": [0, 1, 0, 1, 2, 3, 2, 3, 4, 3, 4, 6, 5, 4, 6], "data": [[true], [true], [true], [true], [true], [true], [true], [true], [true], [true], [true], [true], [true], [true], [true]], "dtype": [["MetadataMatch_retention_index_difference_60.0_f0", "|b1"]]} \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/metadata_match/smiles.json Tue Jun 27 14:29:16 2023 +0000 @@ -0,0 +1,1 @@ +{"__Scores__": true, "is_symmetric": false, "references": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.062": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06982": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.0775": "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 1751846.0], [178.0775, 13724432.0], [179.08078, 2250119.0], [180.08412, 138203.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03077": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02297": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06204": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06984": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07754": "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02299": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "87.02298": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03079": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03863": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "176.06194": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07756": "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], [101.03863, 381288.0], [150.04642, 86059.0], [174.04634, 246963.0], [176.06194, 141676.0], [198.0464, 244370.0], [199.05429, 285767.0], [200.06207, 1958890.0], [201.06982, 1103710.0], [202.07756, 8104188.0], [203.08084, 1377015.0], [204.08421, 98067.0], [219.08043, 186623.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"87.02299": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.0308": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03864": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07759": "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"88.03077": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "101.03861": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06976": "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True", "176.06192": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "189.06972": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06986": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "213.06973": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.08548": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "227.08588": "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11", "230.10886": "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[88.03077, 233962.0], [101.03861, 353544.0], [113.03854, 437845.0], [115.05423, 690291.0], [128.062, 293046.0], [151.05412, 266397.0], [152.06195, 961184.0], [153.06976, 409346.0], [176.06192, 232793.0], [189.06972, 408734.0], [200.0619, 342984.0], [201.06986, 238974.0], [202.07758, 1292332.0], [203.08093, 374439.0], [213.06973, 256631.0], [215.08548, 1220866.0], [216.08881, 217320.0], [224.062, 181393.0], [226.07771, 1503774.0], [227.08588, 1198323.0], [228.09344, 2885510.0], [229.10123, 1791323.0], [230.10886, 17890056.0], [231.11214, 3536976.0], [232.11542, 320231.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "163.05408": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05406": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06969": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06973": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "233.04245": "Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S", "234.04965": "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False"}, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"163.05414": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05412": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06975": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "211.05426": "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7", "213.0699": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.0855": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "216.09326": "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}], "queries": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.062": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06982": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.0775": "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 1751846.0], [178.0775, 13724432.0], [179.08078, 2250119.0], [180.08412, 138203.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03077": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02297": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06204": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06984": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07754": "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02299": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "87.02298": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03079": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03863": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "176.06194": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07756": "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], [101.03863, 381288.0], [150.04642, 86059.0], [174.04634, 246963.0], [176.06194, 141676.0], [198.0464, 244370.0], [199.05429, 285767.0], [200.06207, 1958890.0], [201.06982, 1103710.0], [202.07756, 8104188.0], [203.08084, 1377015.0], [204.08421, 98067.0], [219.08043, 186623.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"87.02299": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.0308": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03864": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07759": "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"88.03077": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "101.03861": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06976": "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True", "176.06192": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "189.06972": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06986": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "213.06973": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.08548": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "227.08588": "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11", "230.10886": "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[88.03077, 233962.0], [101.03861, 353544.0], [113.03854, 437845.0], [115.05423, 690291.0], [128.062, 293046.0], [151.05412, 266397.0], [152.06195, 961184.0], [153.06976, 409346.0], [176.06192, 232793.0], [189.06972, 408734.0], [200.0619, 342984.0], [201.06986, 238974.0], [202.07758, 1292332.0], [203.08093, 374439.0], [213.06973, 256631.0], [215.08548, 1220866.0], [216.08881, 217320.0], [224.062, 181393.0], [226.07771, 1503774.0], [227.08588, 1198323.0], [228.09344, 2885510.0], [229.10123, 1791323.0], [230.10886, 17890056.0], [231.11214, 3536976.0], [232.11542, 320231.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "163.05408": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05406": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06969": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06973": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "233.04245": "Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S", "234.04965": "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False"}, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"163.05414": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05412": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06975": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "211.05426": "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7", "213.0699": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.0855": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "216.09326": "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "adduct": "[M]+", 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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/similarity/rcx_exposome_pesticides_subset.msp Tue Jun 27 14:29:16 2023 +0000 @@ -0,0 +1,151 @@ +NAME: Acephate +SCANNUMBER: 1161 +RETENTIONTIME: 1.232997 +PRECURSORMZ: 184.0194 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C4H10NO3PS +INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N +INCHI: +SMILES: COP(=O)(N=C(O)C)SC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 16 +90.09368 1128 +93.11512 1241 +95.10279 1118 +101.31465 1152 +102.90688 1322 +103.98039 1201 +112.01607 12289 +112.99994 38027 +115.00399 1634 +124.98121 922 +128.97701 9208 +132.57193 1350 +135.84808 1428 +142.99275 16419 +147.94205 1750 +173.5094 2353 + +NAME: Carbaryl +SCANNUMBER: 2257 +RETENTIONTIME: 5.259445 +PRECURSORMZ: 202.0863 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H11NO2 +INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1cccc2c1cccc2)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 1 +145.06491 1326147 "Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True" + +NAME: Dicrotophos +SCANNUMBER: 1516 +RETENTIONTIME: 2.025499 +PRECURSORMZ: 238.0844 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H16NO5P +INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N +INCHI: +SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 5 +112.074 102027 +112.07591 9070987 "Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True" +127.01563 3230337 "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True" +193.02605 7897744 "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True" +238.08437 2973124 "Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True" + +NAME: Dimethoate +SCANNUMBER: 1865 +RETENTIONTIME: 2.866696 +PRECURSORMZ: 230.0072 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C5H12NO3PS2 +INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(CSP(=S)(OC)OC)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 8 +88.0219 548446 "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True" +124.98233 183861 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True" +142.99275 722053 "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS" +156.95422 80792 "Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True" +170.97 1426256 "Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True" +197.98123 240915 "Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True" +198.96501 5415933 "Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2" +230.00722 497851 "Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True" + +NAME: Dimethomorph +SCANNUMBER: 3852 +RETENTIONTIME: 7.060486 +PRECURSORMZ: 388.1316 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H22NO4Cl +INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N +INCHI: +SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 22 +114.05532 468862 "Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True" +125.01571 886745 "Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +138.99484 4138370 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" +155.0705 425164 "Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3" +165.05519 15513399 "Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3" +165.06543 350695 +195.08057 386226 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" +215.0262 490061 "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO" +223.07544 702025 "Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False" +227.02576 230514 "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO" +229.04225 216308 "Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True" +235.07555 241142 "Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False" +238.09914 1323577 "Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True" +242.04929 2449236 +243.02142 891584 "Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2" +257.03726 578874 "Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True" +258.04443 3232295 +266.0943 358273 "Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False" +270.04492 608851 +273.06772 3866006 "Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True" +286.03912 483547 +301.06311 4060551 "Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True"
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/similarity/rcx_gc-ei_ms_subset.msp Tue Jun 27 14:29:16 2023 +0000 @@ -0,0 +1,288 @@ +NAME: Phenanthrene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1832.9 +PRECURSORMZ: 178.0775 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H10 +INCHIKEY: YNPNZTXNASCQKK-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 19 +74.01508 137808 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02295 278714 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +76.03075 608417 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" +87.02295 304266 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +88.03076 497050 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +89.03857 441168 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +98.01511 150478 +150.04633 868927 +151.05415 546351 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +152.0619 2275502 +153.06528 276320 +169.06468 272559 +174.04636 365846 +175.05423 272039 "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7" +176.062 3370523 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +177.06982 1751846 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" +178.0775 13724432 "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False" +179.08078 2250119 +180.08412 138203 + +NAME: Anthracene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1844.4 +PRECURSORMZ: 178.07754 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H10 +INCHIKEY: MWPLVEDNUUSJAV-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=CC3=C(C=CC=C3)C=C2C=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 21 +74.0151 117371 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02296 245305 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +76.03077 632686 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" +87.02297 236214 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +88.03078 347832 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +89.0386 507288 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05425 130861 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +126.04636 128356 +149.04478 126331 +150.04637 641829 +151.05415 403195 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +152.06195 1369833 +153.06534 175290 +169.06471 228827 +174.04639 255716 +175.05423 198784 "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7" +176.06204 2563053 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +177.06984 1182037 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" +178.07754 11002398 "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False" +179.08081 1778803 +180.08418 132922 + +NAME: Fluoranthene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2102.7 +PRECURSORMZ: 202.07756 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H10 +INCHIKEY: GVEPBJHOBDJJJI-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 17 +75.02299 112456 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +87.02298 183640 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +88.03079 367434 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +99.02296 124952 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +100.03078 376079 +101.03863 381288 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" +150.04642 86059 +174.04634 246963 +176.06194 141676 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +198.0464 244370 +199.05429 285767 "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7" +200.06207 1958890 +201.06982 1103710 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" +202.07756 8104188 "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False" +203.08084 1377015 +204.08421 98067 +219.08043 186623 + +NAME: Pyrene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2154.5 +PRECURSORMZ: 202.07759 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H10 +INCHIKEY: BBEAQIROQSPTKN-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 16 +87.02299 147113 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +88.0308 305149 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +99.02298 137042 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +100.0308 508914 +101.03864 472094 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" +101.54032 82430 +150.04637 80741 +174.04631 212706 +198.04643 262925 +199.05429 295144 "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7" +200.06209 1960712 +201.06982 1270466 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" +202.07759 7974712 "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False" +203.08086 1335645 +204.0843 121774 +219.08044 182944 + +NAME: para-Terphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2207.5 +PRECURSORMZ: 230.10886 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H14 +INCHIKEY: XJKSTNDFUHDPQJ-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 25 +88.03077 233962 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +101.03861 353544 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" +113.03854 437845 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" +115.05423 690291 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +128.062 293046 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +151.05412 266397 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +152.06195 961184 +153.06976 409346 "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True" +176.06192 232793 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +189.06972 408734 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" +200.0619 342984 +201.06986 238974 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" +202.07758 1292332 +203.08093 374439 +213.06973 256631 "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9" +215.08548 1220866 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11" +216.08881 217320 +224.062 181393 +226.07771 1503774 +227.08588 1198323 "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11" +228.09344 2885510 +229.10123 1791323 +230.10886 17890056 "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False" +231.11214 3536976 +232.11542 320231 + +NAME: Benzo[b]naphtho[2,1-d]thiophene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2419.3 +PRECURSORMZ: 234.04965 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H10S +INCHIKEY: YEUHHUCOSQOCIX-UHFFFAOYSA-N +INCHI: +SMILES: S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 23 +91.05425 49130 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.52686 61653 +94.53469 76638 +104.01679 126871 +116.01675 112547 +117.02459 99108 +162.04623 54491 +163.05408 136418 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" +164.06198 56321 +187.05406 273349 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" +188.06189 200750 +189.06969 453336 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" +190.07306 77884 +200.06189 135620 +201.06973 74692 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" +202.07758 425058 +203.08086 72058 +226.07762 63460 +232.03409 769638 +233.04245 382457 "Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S" +234.04965 4404102 "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False" +235.05304 725574 +236.04547 251450 + +NAME: 2,3-Benzofluorene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2257.5 +PRECURSORMZ: 216.09326 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H12 +INCHIKEY: HAPOJKSPCGLOOD-UHFFFAOYSA-N +INCHI: +SMILES: C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 21 +93.52689 122035 +94.53471 241743 +95.03638 42130 +105.52688 47526 +106.53471 171653 +107.03639 60004 +107.5425 180288 +108.03385 97471 +163.05414 68194 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" +187.05412 167183 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" +188.06201 86262 +189.06975 239421 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" +190.07321 37778 +211.05426 117044 "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7" +212.06215 60813 +213.0699 808499 "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9" +214.07317 202222 +215.0855 3634570 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11" +216.09326 2535030 "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False" +217.09671 444170 +218.09999 37976
--- a/test-data/similarity/scores_test1_out.json Thu May 25 09:06:20 2023 +0000 +++ b/test-data/similarity/scores_test1_out.json Tue Jun 27 14:29:16 2023 +0000 @@ -1,1 +1,1 @@ -{"__Scores__": true, "similarity_function": {"__Similarity__": "CosineGreedy", "tolerance": 0.1, "mz_power": 0.0, "intensity_power": 1.0}, "is_symmetric": false, "references": [{"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "57", "compound_name": "C001", "retention_time": 38.74, "retention_index": null, "peaks_json": [[138.9121, 10186226.0], [148.9337, 1008656.0], [175.0641, 26780143.0], [186.1095, 2675456.0], [196.8658, 21390430.0], [198.8647, 21688594.0], [200.8848, 7742528.0], [206.9034, 26130980.0], [216.9205, 32607700.0], [234.0134, 2550129.0], [254.8252, 23747536.0], [256.8215, 31377637.0], [258.8237, 15532799.0], [266.8652, 9805546.0], [268.8537, 3090354.0], [306.9914, 3169316.0], [312.7841, 10051801.0], [316.7777, 10734168.0], [322.8157, 6317648.0], [324.9549, 8619910.0], [334.849, 4178412.0], [342.8093, 3285552.0], [349.9455, 2050695.0], [350.9875, 6150799.0], [351.941, 1965882.0], [366.8281, 3253770.0], [370.7418, 9765463.0], [372.7383, 19374863.0], [382.8218, 12815572.0], [384.8177, 8311500.0], [392.7685, 10913351.0], [413.2664, 3965867.0], [426.7772, 5431633.0], [428.7834, 8554675.0], [434.7287, 9943329.0], [436.8161, 3705247.0], [440.7322, 10603010.0], [442.7401, 8271752.0], [450.7016, 8762673.0], [460.7076, 4528973.0], [462.7862, 2123666.0], [484.7242, 4273989.0], [486.7743, 4886062.0], [488.6825, 12267966.0], [492.744, 7662344.0], [494.8953, 7188793.0], [498.8794, 6811405.0], [500.8484, 6520691.0], [502.7832, 3567833.0], [510.763, 4989757.0], [518.7415, 4243468.0], [546.6093, 7177067.0], [550.6949, 6104789.0], [566.5977, 5171811.0], [612.6927, 2005587.0], [676.6436, 1982714.0], [800.4451, 2792137.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "35", "compound_name": "C002", "retention_time": 520.25, "retention_index": null, "peaks_json": [[131.1733, 1971789.0], [267.2688, 6103973.0], [279.0196, 1946255.0], [289.6491, 46498377.0], [301.1565, 15185412.0], [309.1649, 18045974.0], [310.1623, 295359836.0], [311.1658, 13124727.0], [312.0296, 38757284.0], [330.6757, 12666597.0], [525.375, 1073323842.0], [526.3783, 181668883.0], [527.3812, 23642795.0], [551.3321, 111616808.0], [552.3348, 28340614.0], [553.3314, 2609936.0], [562.3269, 7538206.0], [578.2905, 7578406.0], [619.3008, 4742103.0], [624.296, 11790213.0], [813.5403, 25060147.0], [814.5336, 5865975.0], [955.1171, 2322927.0], [1047.7378, 150394804.0], [1048.7399, 90978863.0], [1049.7432, 29946438.0], [1050.7453, 6807767.0], [1069.7158, 5074652.0], [1074.1979, 3402288.0], [1075.1968, 33352763.0], [1076.2004, 10417953.0], [1101.6535, 2023916.0], [1206.3127, 3738816.0], [1216.8041, 4439324.0], [1217.807, 3565334.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "26", "compound_name": "C003", "retention_time": 483.67, "retention_index": null, "peaks_json": [[265.2529, 11366224.0], [266.2564, 1420444.0], [279.6362, 29849749.0], [280.6546, 8848921.0], [288.6414, 202172046.0], [378.2093, 15309961.0], [379.1966, 2902366.0], [522.3565, 4089569222.0], [523.354, 1201714423.0], [549.3267, 63300808.0], [576.2749, 7386007.0], [577.3074, 2354251.0], [617.2778, 2323470.0], [625.4543, 4040374.0], [796.9808, 13576738.0], [797.9841, 6368973.0], [809.9883, 12596682.0], [810.9916, 6601055.0], [1043.7028, 144351468.0], [1044.7068, 83271854.0], [1045.706, 27998321.0], [1046.7131, 6505178.0], [1058.1594, 20718345.0], [1059.1626, 6608764.0], [1071.1639, 15461047.0], [1072.1671, 5096642.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "24", "compound_name": "C004", "retention_time": 473.48, "retention_index": null, "peaks_json": [[124.1405, 6517662.0], [170.2437, 1237313.0], [275.6336, 28001849.0], [296.147, 190395687.0], [482.3247, 145772322.0], [483.3283, 36245876.0], [496.34, 12577588056.0], [497.3442, 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--- a/test-data/similarity/scores_test2_out.json Thu May 25 09:06:20 2023 +0000 +++ b/test-data/similarity/scores_test2_out.json Tue Jun 27 14:29:16 2023 +0000 @@ -1,1 +1,1 @@ -{"__Scores__": true, "similarity_function": {"__Similarity__": "CosineGreedy", "tolerance": 0.1, "mz_power": 0.0, "intensity_power": 1.0}, "is_symmetric": false, "references": [{"scannumber": "1161", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C4H10NO3PS", "inchikey": "YASYVMFAVPKPKE-SECBINFHSA-N", "inchi": "", "smiles": "COP(=O)(N=C(O)C)SC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "num_peaks": "16", "compound_name": "Acephate", "retention_time": 1.232997, "precursor_mz": 184.0194, "collision_energy": "", "peaks_json": [[90.09368, 1128.0], [93.11512, 1241.0], [95.10279, 1118.0], [101.31465, 1152.0], [102.90688, 1322.0], [103.98039, 1201.0], [112.01607, 12289.0], [112.99994, 38027.0], [115.00399, 1634.0], [124.98121, 922.0], [128.97701, 9208.0], [132.57193, 1350.0], [135.84808, 1428.0], [142.99275, 16419.0], [147.94205, 1750.0], [173.5094, 2353.0]]}, {"scannumber": "2257", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H11NO2", "inchikey": "CVXBEEMKQHEXEN-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cccc2c1cccc2)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"145.06491": "Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True"}, "num_peaks": "1", "compound_name": "Carbaryl", "retention_time": 5.259445, "precursor_mz": 202.0863, "collision_energy": "", "peaks_json": [[145.06491, 1326147.0]]}, {"scannumber": "1516", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H16NO5P", "inchikey": "VEENJGZXVHKXNB-UHFFFAOYSA-N", "inchi": "", "smiles": "COP(=O)(OC(=CC(=O)N(C)C)C)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"112.07591": "Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True", "193.02605": "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True", "238.08437": "Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Dicrotophos", "retention_time": 2.025499, "precursor_mz": 238.0844, "collision_energy": "", "peaks_json": [[112.074, 102027.0], [112.07591, 9070987.0], [127.01563, 3230337.0], [193.02605, 7897744.0], [238.08437, 2973124.0]]}, {"scannumber": "1865", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C5H12NO3PS2", "inchikey": "MCWXGJITAZMZEV-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(CSP(=S)(OC)OC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"88.0219": "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True", "124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True", "142.99275": "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS", "156.95422": "Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True", "170.97": "Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True", "197.98123": "Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True", "198.96501": "Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2", "230.00722": "Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Dimethoate", "retention_time": 2.866696, "precursor_mz": 230.0072, "collision_energy": "", "peaks_json": [[88.0219, 548446.0], [124.98233, 183861.0], [142.99275, 722053.0], [156.95422, 80792.0], [170.97, 1426256.0], [197.98123, 240915.0], [198.96501, 5415933.0], [230.00722, 497851.0]]}, {"scannumber": "3852", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H22NO4Cl", "inchikey": "QNBTYORWCCMPQP-UHFFFAOYSA-N", "inchi": "", "smiles": "COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"114.05532": "Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True", "125.01571": "Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "138.99484": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "155.0705": "Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3", "165.05519": "Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3", "195.08057": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "215.0262": "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO", "223.07544": "Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False", "227.02576": "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO", "229.04225": "Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True", "235.07555": "Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False", "238.09914": "Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True", "243.02142": "Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2", "257.03726": "Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True", "266.0943": "Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False", "273.06772": "Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True", "301.06311": "Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Dimethomorph", "retention_time": 7.060486, "precursor_mz": 388.1316, "collision_energy": "", "peaks_json": [[114.05532, 468862.0], [125.01571, 886745.0], [138.99484, 4138370.0], [155.0705, 425164.0], [165.05519, 15513399.0], [165.06543, 350695.0], [195.08057, 386226.0], [215.0262, 490061.0], [223.07544, 702025.0], [227.02576, 230514.0], [229.04225, 216308.0], [235.07555, 241142.0], [238.09914, 1323577.0], [242.04929, 2449236.0], [243.02142, 891584.0], [257.03726, 578874.0], [258.04443, 3232295.0], [266.0943, 358273.0], [270.04492, 608851.0], [273.06772, 3866006.0], [286.03912, 483547.0], [301.06311, 4060551.0]]}, {"scannumber": "1009", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C2H8NO2PS", "inchikey": "NNKVPIKMPCQWCG-ZCFIWIBFSA-N", "inchi": "", "smiles": "COP(=O)(SC)N", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"109.98272": "Theoretical m/z 109.982395, Mass diff 0 (2.96 ppm), SMILES O=P(SC)N, Annotation [CH6NOPS-H]+, Rule of HR True", "127.99321": "Theoretical m/z 127.992964, Mass diff 0 (1.92 ppm), SMILES O=P(S)(OC)N, Annotation [CH6NO2PS+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Methamidophos", "retention_time": 1.153307, "precursor_mz": 142.0089, "collision_energy": "", "peaks_json": [[98.00042, 37721.0], [109.98272, 71172.0], [112.01607, 2867923.0], [127.99321, 75837.0]]}, {"scannumber": "1924", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C7H13O6P", "inchikey": "GEPDYQSQVLXLEU-UHFFFAOYSA-N", "inchi": "", "smiles": "COC(=O)C=C(OP(=O)(OC)OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"99.04416": "Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True", "193.02605": "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True", "225.05209": "Theoretical m/z 225.052259, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C=C(OP(=O)(OC)OC)C, Annotation [C7H13O6P+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Mevinphos", "retention_time": 2.876307, "precursor_mz": 225.0525, "collision_energy": "", "peaks_json": [[99.04416, 295529.0], [127.01563, 1960973.0], [193.02605, 1150190.0], [225.05209, 101872.0]]}, {"scannumber": "1246", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C5H12NO4PS", "inchikey": "PZXOQEXFMJCDPG-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(CSP(=O)(OC)OC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"104.01654": "Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True", "124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P", "128.97701": "Theoretical m/z 128.97698, Mass diff 0 (0.23 ppm), SMILES O=P(O)(S)OC, Annotation [CH5O3PS+H]+, Rule of HR True", "142.99275": "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES O=P(S)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Omethoate", "retention_time": 1.33423, "precursor_mz": 214.0303, "collision_energy": "", "peaks_json": [[104.01654, 86844.0], [124.98233, 194375.0], [127.01563, 4696021.0], [128.97701, 47970.0], [142.99275, 4310988.0]]}, {"scannumber": "5447", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H20O6P2S3", "inchikey": "WWJZWCUNLNYYAU-UHFFFAOYSA-N", "inchi": "", "smiles": "COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True", "125.00596": "Theoretical m/z 125.005565, Mass diff 0 (3.16 ppm), SMILES OC1=CC=C(S)C=C1, Annotation [C6H6OS-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P", "139.02167": "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS", "139.05467": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.95975": "Theoretical m/z 140.959768, Mass diff -0.001 (0 ppm), Formula C2H6OPS2", "142.99275": "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES S=P(O)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True", "154.99849": "Theoretical m/z 154.998917, Mass diff 0 (0 ppm), Formula C7H7S2", "157.00861": "Theoretical m/z 157.008827, Mass diff 0 (0 ppm), Formula C3H10O3PS", "171.02641": "Theoretical m/z 171.026846, Mass diff 0 (0 ppm), Formula C11H7S", "183.02695": "Theoretical m/z 183.0263, Mass diff 0.001 (3.55 ppm), SMILES S(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C12H10S-3H]+, Rule of HR True", "187.02121": "Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS", "199.02151": "Theoretical m/z 199.021219, Mass diff 0 (1.46 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-3H]+, Rule of HR True", "201.03729": "Theoretical m/z 201.036869, Mass diff 0 (2.1 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-H]+, Rule of HR True", "211.03268": "Theoretical m/z 211.032278, Mass diff -0.001 (0 ppm), Formula C3H17O4P2S", "215.01689": "Theoretical m/z 215.016122, Mass diff 0.001 (3.57 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-3H]+, Rule of HR True", "217.03214": "Theoretical m/z 217.031772, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-H]+, Rule of HR True", "218.98798": "Theoretical m/z 218.988091, Mass diff 0 (0 ppm), Formula C7H8O4PS", "219.02972": "Theoretical m/z 219.029348, Mass diff -0.001 (0 ppm), Formula C11H7O5", "230.99336": "Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2", "233.00958": "Theoretical m/z 233.010484, Mass diff 0 (0 ppm), Formula C2H18O4PS3", "247.02538": "Theoretical m/z 247.026134, Mass diff 0 (0 ppm), Formula C3H20O4PS3", "262.99268": "Theoretical m/z 262.993177, Mass diff 0 (0 ppm), Formula C12H8O3PS", "278.98856": "Theoretical m/z 278.988091, Mass diff -0.001 (0 ppm), Formula C12H8O4PS", "293.00336": "Theoretical m/z 293.003741, Mass diff 0 (0 ppm), Formula C13H10O4PS", "294.96494": "Theoretical m/z 294.965248, Mass diff 0 (0 ppm), Formula C12H8O3PS2", "296.99844": "Theoretical m/z 296.998656, Mass diff 0 (0 ppm), Formula C12H10O5PS", "311.01453": "Theoretical m/z 311.015175, Mass diff 0 (0 ppm), Formula C14H16PS3", "313.01282": "Theoretical m/z 313.01164, Mass diff 0.001 (3.77 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)OC, Annotation [C13H13O3PS2+H]+, Rule of HR True", "341.00787": "Theoretical m/z 341.00658, Mass diff 0.001 (3.78 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)(OC)OC, Annotation [C14H15O4PS2-H]+, Rule of HR True", "357.03922": "Theoretical m/z 357.038413, Mass diff -0.001 (0 ppm), Formula C15H18O4PS2"}, "num_peaks": "44", "compound_name": "Temephos", "retention_time": 7.736881, "precursor_mz": 466.9978, "collision_energy": "", "peaks_json": [[124.98233, 218400.0], [125.00596, 124192.0], [127.01563, 590561.0], [139.02167, 79978.0], [139.05467, 105470.0], [140.95975, 428071.0], [142.99275, 7482486.0], [154.99849, 619650.0], [157.00861, 365474.0], [171.02641, 502869.0], [172.03448, 151150.0], [183.02695, 176056.0], [184.03453, 206568.0], [187.02121, 240339.0], [199.02151, 245544.0], [200.02902, 385101.0], [201.03729, 198527.0], [211.03268, 88063.0], [215.01689, 538632.0], [217.03214, 259530.0], [218.98798, 87371.0], [219.02972, 94609.0], [230.99336, 108101.0], [232.03233, 244260.0], [233.00958, 88058.0], [247.02538, 224924.0], [248.03291, 127038.0], [261.98486, 132283.0], [262.99268, 185876.0], [264.00052, 186556.0], [278.98856, 208891.0], [293.00336, 81563.0], [293.99384, 84250.0], [294.96494, 87413.0], [296.99844, 481380.0], [298.0065, 151600.0], [311.01453, 119733.0], [313.01282, 181581.0], [327.99893, 299098.0], [341.00787, 2218540.0], [342.01566, 293721.0], [356.03104, 227870.0], [357.03922, 75786.0], [387.9765, 125383.0]]}, {"scannumber": "1625", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C4H8O4Cl3P", "inchikey": "NFACJZMKEDPNKN-VKHMYHEASA-N", "inchi": "", "smiles": "COP(=O)(C(C(Cl)(Cl)Cl)O)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"97.00512": "Theoretical m/z 97.004911, Mass diff 0 (2.15 ppm), SMILES O=P(O)OC, Annotation [CH5O3P+H]+, Rule of HR True", "112.99994": "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P", "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)CO, Annotation [C2H7O4P+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Trichlorfon", "retention_time": 2.242985, "precursor_mz": 256.9308, "collision_energy": "", "peaks_json": [[93.01007, 104589.0], [97.00512, 72293.0], [112.99994, 32292.0], [127.01563, 3150219.0]]}, {"scannumber": "2002", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H18NO4PS2", "inchikey": "LESVOLZBIFDZGS-ZETCQYMHSA-N", "inchi": "", "smiles": "CN=C(C(SCCSP(=O)(OC)OC)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"118.03215": "Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True", "146.06366": "Theoretical m/z 146.063404, Mass diff 0 (1.75 ppm), SMILES OC(=NC)C(SCC)C, Annotation [C6H13NOS-H]+, Rule of HR True", "288.04907": "Theoretical m/z 288.04875, Mass diff 0 (1.11 ppm), SMILES O=P(OC)(OC)SCCSC(C(O)=NC)C, Annotation [C8H18NO4PS2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Vamidothion", "retention_time": 2.914602, "precursor_mz": 288.0491, "collision_energy": "", "peaks_json": [[118.03215, 464396.0], [146.06366, 10321336.0], [288.04907, 1456244.0]]}, {"scannumber": "1209", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C7H14N2O4S", "inchikey": "YRRKLBAKDXSTNC-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(ON=CC(S(=O)(=O)C)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.06018": "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True", "106.03234": "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS", "120.04782": "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS", "148.04301": "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C=N)(C)C, Annotation [C5H11NO2S-H]+, Rule of HR True", "166.05334": "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C=NO)(C)C, Annotation [C5H11NO3S+H]+, Rule of HR True", "223.07454": "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C=NOC(O)=NC)(C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Aldicarb sulfone", "retention_time": 1.483623, "precursor_mz": 223.075, "collision_energy": "", "peaks_json": [[86.06018, 763151.0], [106.03234, 330646.0], [120.04782, 16624.0], [148.03964, 11931.0], [148.04301, 1170924.0], [166.05334, 738329.0], [208.9567, 12192.0], [223.06381, 99297.0], [223.07454, 90546.0]]}, {"scannumber": "4766", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H30N2O5S", "inchikey": "FYZBOYWSHKHDMT-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"90.03748": "Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True", "102.00096": "Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS", "109.02874": "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True", "111.08049": "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O", "112.07591": "Theoretical m/z 112.075693, Mass diff 0 (1.94 ppm), SMILES O=CCCNC(C)C, Annotation [C6H13NO-3H]+, Rule of HR True", "115.05431": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.07085": "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES O=C(OCC)CCN, Annotation [C5H11NO2-H]+, Rule of HR True", "125.00558": "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS", "133.0649": "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True", "137.05998": "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True", "143.04921": "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O", "149.04198": "Theoretical m/z 149.042496, Mass diff 0 (0 ppm), Formula C9H9S", "153.0369": "Theoretical m/z 153.037411, Mass diff 0 (0 ppm), Formula C8H9OS", "158.11797": "Theoretical m/z 158.117557, Mass diff 0 (2.61 ppm), SMILES O=C(OCC)CCNC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True", "161.06012": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", "162.0676": "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False", "167.01654": "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S", "167.05246": "Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS", "171.0114": "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S", "177.03709": "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS", "195.04765": "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"}, "num_peaks": "22", "compound_name": "Benfuracarb", "retention_time": 7.163228, "precursor_mz": 411.1956, "collision_energy": "", "peaks_json": [[90.03748, 30498.0], [102.00096, 69259.0], [109.02874, 31641.0], [111.08049, 29319.0], [112.07591, 44046.0], [115.05431, 43630.0], [116.07085, 30236.0], [125.00558, 53990.0], [133.0649, 58728.0], [137.05998, 23811.0], [143.04921, 51685.0], [144.05734, 107852.0], [149.04198, 61180.0], [153.0369, 175741.0], [158.11797, 70456.0], [161.06012, 99721.0], [162.0676, 971826.0], [167.01654, 45521.0], [167.05246, 131346.0], [171.0114, 23364.0], [177.03709, 172641.0], [195.04765, 2265269.0]]}, {"scannumber": "1209", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C7H14N2O4S", "inchikey": "CTJBHIROCMPUKL-HOITVRGQSA-N", "inchi": "", "smiles": "CN=C(ON=C(C(S(=O)(=O)C)C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.06018": "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True", "106.03234": "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS", "120.04782": "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS", "148.04301": "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C(=N)C)C, Annotation [C5H11NO2S-H]+, Rule of HR True", "166.05334": "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C(=NO)C)C, Annotation [C5H11NO3S+H]+, Rule of HR True", "223.07454": "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C(=NOC(O)=NC)C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Butoxycarboxim", "retention_time": 1.483623, "precursor_mz": 223.075, "collision_energy": "", "peaks_json": [[86.06018, 763151.0], [106.03234, 330646.0], [120.04782, 16624.0], [148.03964, 11931.0], [148.04301, 1170924.0], [166.05334, 738329.0], [208.9567, 12192.0], [223.06381, 99297.0], [223.07454, 90546.0]]}, {"scannumber": "4928", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H26N2O5S", "inchikey": "HAWJXYBZNNRMNO-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.02665": "Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S", "90.03748": "Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS", "91.05442": "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04954": "Theoretical m/z 95.049139, Mass diff 0 (4.22 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "97.01102": "Theoretical m/z 97.011196, Mass diff 0 (0 ppm), Formula C5H5S", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-H]+, Rule of HR True", "107.08593": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "109.02874": "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True", "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True", "111.0808": "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06246": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.07032": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06524": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.03665": "Theoretical m/z 122.036233, Mass diff 0 (3.42 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2]+, Rule of HR False", "123.04434": "Theoretical m/z 123.044058, Mass diff 0 (2.29 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2+H]+, Rule of HR True", "125.00596": "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS", "131.04935": "Theoretical m/z 131.049142, Mass diff 0 (1.59 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-3H]+, Rule of HR True", "133.0649": "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True", "134.07285": "Theoretical m/z 134.072617, Mass diff 0 (1.74 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O]+, Rule of HR False", "135.08093": "Theoretical m/z 135.080442, Mass diff 0 (3.61 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O+H]+, Rule of HR True", "137.05998": "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True", "139.02167": "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS", "139.05775": "Theoretical m/z 139.058146, Mass diff 0 (0 ppm), Formula C8H11S", "143.04967": "Theoretical m/z 143.04969, Mass diff -0.001 (0 ppm), Formula C10H7O", "145.0649": "Theoretical m/z 145.064788, Mass diff 0 (0.77 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True", "146.07314": "Theoretical m/z 146.072623, Mass diff 0.001 (3.54 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-2H]+, Rule of HR False", "147.04451": "Theoretical m/z 147.044061, Mass diff 0 (3.05 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-3H]+, Rule of HR True", "147.08089": "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True", "149.00584": "Theoretical m/z 149.006111, Mass diff 0 (0 ppm), Formula C8H5OS", "149.04247": "Theoretical m/z 149.042496, Mass diff -0.001 (0 ppm), Formula C9H9S", "149.06004": "Theoretical m/z 149.059711, Mass diff 0 (2.21 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-H]+, Rule of HR True", "153.00082": "Theoretical m/z 153.001025, Mass diff 0 (0 ppm), Formula C7H5O2S", "153.0374": "Theoretical m/z 153.037411, Mass diff -0.001 (0 ppm), Formula C8H9OS", "161.06012": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", "162.0676": "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False", "163.07562": "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-H]+, Rule of HR True", "164.08348": "Theoretical m/z 164.083176, Mass diff 0 (1.85 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2]+, Rule of HR False", "165.09103": "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2+H]+, Rule of HR True", "167.01654": "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S", "167.05304": "Theoretical m/z 167.053061, Mass diff -0.001 (0 ppm), Formula C9H11OS", "171.0114": "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S", "177.03709": "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS", "195.04765": "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"}, "num_peaks": "49", "compound_name": "Furathiocarb", "retention_time": 7.19165, "precursor_mz": 383.1642, "collision_energy": "", "peaks_json": [[87.02665, 170322.0], [90.03748, 426298.0], [91.05442, 232061.0], [95.04954, 175219.0], [97.01102, 504855.0], [105.0702, 848188.0], [107.04936, 404555.0], [107.08593, 329012.0], [109.02874, 370826.0], [109.0651, 289619.0], [111.0808, 200502.0], [115.05464, 651489.0], [116.06246, 367386.0], [117.07032, 300497.0], [118.07793, 135317.0], [121.06524, 216247.0], [122.03665, 593314.0], [123.04434, 862460.0], [125.00596, 4842440.0], [131.04935, 572523.0], [133.0649, 1461373.0], [134.01871, 277355.0], [134.07285, 254631.0], [135.08093, 991426.0], [137.05998, 186090.0], [139.02167, 356706.0], [139.05775, 475631.0], [143.04967, 427124.0], [144.05734, 1163702.0], [145.0649, 273080.0], [146.07314, 822073.0], [147.04451, 460929.0], [147.08089, 234097.0], [149.00584, 154496.0], [149.04247, 1446405.0], [149.06004, 3536863.0], [153.00082, 192002.0], [153.0374, 1282857.0], [161.06012, 1492726.0], [162.0676, 9461931.0], [163.07562, 216378.0], [164.08348, 6924294.0], [165.09103, 228313.0], [167.01654, 354658.0], [167.05304, 10929155.0], [171.0114, 128914.0], [177.03709, 3978125.0], [180.02414, 213051.0], [195.04765, 11849349.0]]}, {"scannumber": "3333", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H11N3OS", "inchikey": "RRVIAQKBTUQODI-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(N(c1nc2c(s1)cccc2)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "109.01102": "Theoretical m/z 109.010646, Mass diff 0 (3.43 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True", "124.02193": "Theoretical m/z 124.021549, Mass diff 0 (3.07 ppm), SMILES SC=1C=CC=CC1N, Annotation [C6H7NS-H]+, Rule of HR True", "163.03316": "Theoretical m/z 163.032444, Mass diff 0.001 (4.39 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S-H]+, Rule of HR True", "165.04836": "Theoretical m/z 165.048094, Mass diff 0 (1.61 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Methabenzthiazuron", "retention_time": 6.711947, "precursor_mz": 222.0702, "collision_energy": "", "peaks_json": [[92.0498, 456372.0], [109.01102, 367319.0], [123.01394, 375280.0], [124.02193, 2568680.0], [132.06825, 123566.0], [150.02492, 9399192.0], [163.03316, 152108.0], [165.04836, 9598566.0]]}, {"scannumber": "1984", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H16N4OS", "inchikey": "HBPDKDSFLXWOAE-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(N(c1nnc(s1)C(C)(C)C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"88.0219": "Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True", "89.01719": "Theoretical m/z 89.016796, Mass diff 0 (4.43 ppm), SMILES N=C(S)NC, Annotation [C2H6N2S-H]+, Rule of HR True", "101.04233": "Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027693, Mass diff 0 (1.79 ppm), SMILES N=1N=C(SC1)NC, Annotation [C3H5N3S+H]+, Rule of HR True", "141.04826": "Theoretical m/z 141.048099, Mass diff 0 (1.14 ppm), SMILES N=1N=C(SC1)C(C)(C)C, Annotation [C6H10N2S-H]+, Rule of HR True", "142.04346": "Theoretical m/z 142.043344, Mass diff 0 (0.82 ppm), SMILES N=CSCN(C=NC)C, Annotation [C5H11N3S-3H]+, Rule of HR True", "156.05936": "Theoretical m/z 156.058994, Mass diff 0 (2.35 ppm), SMILES N=1N=C(SC1N)C(C)(C)C, Annotation [C6H11N3S-H]+, Rule of HR True", "172.09081": "Theoretical m/z 172.0903, Mass diff 0.001 (2.97 ppm), SMILES N=1N=C(SC1NC)C(C)(C)C, Annotation [C7H13N3S+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Tebuthiuron", "retention_time": 4.241355, "precursor_mz": 229.1121, "collision_energy": "", "peaks_json": [[88.0219, 230604.0], [89.01719, 2030070.0], [101.04233, 435137.0], [116.0279, 20609154.0], [141.04826, 319289.0], [142.04346, 1851694.0], [156.05936, 1133851.0], [157.06721, 6762498.0], [172.09081, 12592908.0]]}, {"scannumber": "2185", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H8N4OS", "inchikey": "HFCYZXMHUIHAQI-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccccc1)Nc1cnns1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "102.0123": "Theoretical m/z 102.012045, Mass diff 0 (2.5 ppm), SMILES N1=NC=C(S1)N, Annotation [C2H3N3S+H]+, Rule of HR True", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "127.99126": "Theoretical m/z 127.991302, Mass diff 0 (0.32 ppm), SMILES N=C(O)NC(SN)=C, Annotation [C3H7N3OS-5H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Thidiazuron", "retention_time": 4.909884, "precursor_mz": 221.0497, "collision_energy": "", "peaks_json": [[92.04957, 154355.0], [94.0652, 188105.0], [95.04929, 172328.0], [102.0123, 2547264.0], [105.04477, 127605.0], [120.04464, 76344.0], [127.99126, 615346.0]]}, {"scannumber": "2307", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2S", "inchikey": "HEZNVIYQEUHLNI-UHFFFAOYSA-N", "inchi": "", "smiles": "CCSCc1ccccc1OC(=NC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC=1C=CC=CC1C, Annotation [C7H8O-H]+, Rule of HR True", "120.08101": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "134.0966": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"}, "num_peaks": "6", "compound_name": "Ethiofencarb", "retention_time": 5.074083, "precursor_mz": 226.09, "collision_energy": "", "peaks_json": [[95.04929, 42106.0], [105.04477, 32913.0], [107.04936, 243964.0], [120.08101, 4266.0], [134.0966, 5759.0], [147.93529, 2678.0]]}, {"scannumber": "2724", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2S", "inchikey": "YFBPRJGDJKVWAH-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cc(C)c(c(c1)C)SC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"121.06488": "Theoretical m/z 121.064792, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O-H]+, Rule of HR True", "122.07284": "Theoretical m/z 122.072617, Mass diff 0 (1.82 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O]+, Rule of HR False", "169.06853": "Theoretical m/z 169.068159, Mass diff 0 (2.19 ppm), SMILES OC=1C=C(C(SC)=C(C1)C)C, Annotation [C9H12OS+H]+, Rule of HR True", "226.08951": "Theoretical m/z 226.089628, Mass diff 0 (0.52 ppm), SMILES OC(=NC)OC=1C=C(C(SC)=C(C1)C)C, Annotation [C11H15NO2S+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Methiocarb", "retention_time": 6.352629, "precursor_mz": 226.0899, "collision_energy": "", "peaks_json": [[121.06488, 799606.0], [122.07284, 96691.0], [169.06853, 4882474.0], [226.08951, 145633.0]]}, {"scannumber": "1753", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H15NO3", "inchikey": "DUEPRVBVGDRKAG-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cccc2c1OC(C2)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05442": "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "105.03379": "Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True", "119.04944": "Theoretical m/z 119.049142, Mass diff 0 (2.5 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.04434": "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OCOC=1C=CC=CC1, Annotation [C7H8O2-H]+, Rule of HR True", "137.05997": "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES OCOC1=CC=CC(=C1)C, Annotation [C8H10O2-H]+, Rule of HR True", "147.08089": "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Carbofuran", "retention_time": 4.14677, "precursor_mz": 222.1128, "collision_energy": "", "peaks_json": [[91.05442, 804154.0], [95.04929, 737907.0], [105.03379, 225770.0], [105.04506, 153330.0], [111.04436, 105844.0], [119.04944, 164758.0], [119.0857, 227890.0], [123.04434, 10121862.0], [137.05997, 448261.0], [147.08089, 104307.0]]}, {"scannumber": "4866", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H15N2O2Cl", "inchikey": "IVUXTESCPZUGJC-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"94.04169": "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "118.06519": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.07315": "Theoretical m/z 119.073499, Mass diff 0 (0 ppm), Formula C8H9N", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "126.99488": "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.01042": "Theoretical m/z 129.010176, Mass diff 0 (1.89 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True", "139.00583": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "146.06033": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "147.06796": "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "154.06534": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "155.07309": "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N", "163.03091": "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl", "163.08679": "Theoretical m/z 163.086582, Mass diff 0 (1.28 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O-H]+, Rule of HR True", "175.03131": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "182.05989": "Theoretical m/z 182.060037, Mass diff 0 (0.81 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-3H]+, Rule of HR True", "183.06813": "Theoretical m/z 183.067862, Mass diff 0 (1.46 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-2H]+, Rule of HR False", "190.04181": "Theoretical m/z 190.042352, Mass diff 0 (0 ppm), Formula C11H9ClN", "191.02574": "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO", "211.06313": "Theoretical m/z 211.062781, Mass diff 0 (1.65 ppm), SMILES O=CNC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C13H11NO2-2H]+, Rule of HR False", "218.03699": "Theoretical m/z 218.036716, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO-H]+, Rule of HR True", "219.04449": "Theoretical m/z 219.044541, Mass diff 0 (0.23 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO]+, Rule of HR False", "246.03224": "Theoretical m/z 246.031635, Mass diff 0.001 (2.46 ppm), SMILES O=CNC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1, Annotation [C13H10ClNO2-H]+, Rule of HR True"}, "num_peaks": "34", "compound_name": "Chloroxuron", "retention_time": 6.824893, "precursor_mz": 291.09, "collision_energy": "", "peaks_json": [[94.04169, 27706.0], [98.99973, 58512.0], [106.06546, 243512.0], [118.06519, 562204.0], [119.07315, 45536.0], [120.081, 78773.0], [126.99488, 83528.0], [128.06239, 310868.0], [129.01042, 87060.0], [139.00583, 288886.0], [145.0649, 99810.0], [146.06033, 24021.0], [147.06796, 35662.0], [149.01559, 36207.0], [152.00261, 21619.0], [154.06534, 101982.0], [155.06065, 198243.0], [155.07309, 108829.0], [163.03091, 1196885.0], [163.08679, 138657.0], [164.09476, 19883.0], [168.05711, 61850.0], [173.50755, 33783.0], [175.03131, 42262.0], [182.05989, 34322.0], [183.06813, 160230.0], [190.04181, 279261.0], [191.02574, 49125.0], [211.06313, 28451.0], [218.03699, 1977628.0], [219.04449, 20961.0], [233.15379, 75598.0], [246.03224, 40845.0], [249.18484, 96150.0]]}, {"scannumber": "2586", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H13N2OCl", "inchikey": "JXCGFZXSOMJFOA-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccc(c(c1)Cl)C)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03883": "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "104.04956": "Theoretical m/z 104.049478, Mass diff 0 (0.79 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-3H]+, Rule of HR True", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "105.05748": "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-2H]+, Rule of HR False", "113.01541": "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "125.01533": "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True", "132.04463": "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True", "133.05254": "Theoretical m/z 133.052222, Mass diff 0 (2.39 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-2H]+, Rule of HR False", "140.02612": "Theoretical m/z 140.026157, Mass diff 0 (0.26 ppm), SMILES ClC1=CC(N)=CC=C1C, Annotation [C7H8ClN-H]+, Rule of HR True", "153.02165": "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2", "168.02145": "Theoretical m/z 168.021076, Mass diff 0 (2.23 ppm), SMILES ClC1=CC(N=CO)=CC=C1C, Annotation [C8H8ClNO-H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Chlortoluron", "retention_time": 5.193264, "precursor_mz": 213.0795, "collision_energy": "", "peaks_json": [[89.03883, 57032.0], [95.04929, 125786.0], [96.04461, 17062.0], [98.99973, 31149.0], [104.04956, 355337.0], [105.04477, 72262.0], [105.05748, 49060.0], [113.01541, 282031.0], [125.01533, 380427.0], [132.04463, 44913.0], [133.05254, 86668.0], [140.02612, 1662428.0], [153.02165, 91587.0], [168.02145, 83345.0]]}, {"scannumber": "2273", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H22N2O", "inchikey": "DQZCVNGCTZLGAQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=NC1CCCCCCC1)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.07108": "Theoretical m/z 89.070936, Mass diff 0 (1.62 ppm), SMILES N=C(O)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True", "111.11694": "Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Cycluron", "retention_time": 5.00998, "precursor_mz": 199.1809, "collision_energy": "", "peaks_json": [[89.07108, 1303776.0], [111.11694, 18709.0], [147.92079, 14411.0], [147.93768, 15209.0]]}, {"scannumber": "3582", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H21NO4", "inchikey": "LNJNFVJKDJYTEU-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOc1cc(ccc1OCC)N=C(OC(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"152.07103": "Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True", "180.06563": "Theoretical m/z 180.065525, Mass diff 0 (0.58 ppm), SMILES OC(O)=NC1=CC=C(OCC)C=C1, Annotation [C9H11NO3-H]+, Rule of HR True", "180.10194": "Theoretical m/z 180.101911, Mass diff 0 (0.16 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C)C, Annotation [C10H13NO2+H]+, Rule of HR True", "198.0762": "Theoretical m/z 198.076078, Mass diff 0 (0.61 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(O)=C1, Annotation [C9H11NO4+H]+, Rule of HR True", "208.09682": "Theoretical m/z 208.09682, Mass diff 0 (0 ppm), SMILES OC=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO3-H]+, Rule of HR True", "226.10776": "Theoretical m/z 226.107389, Mass diff 0 (1.64 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO4+H]+, Rule of HR True", "268.15411": "Theoretical m/z 268.154341, Mass diff 0 (0.86 ppm), SMILES OC(=NC1=CC=C(OCC)C(OCC)=C1)OC(C)C, Annotation [C14H21NO4+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Diethofencarb", "retention_time": 6.124817, "precursor_mz": 268.1547, "collision_energy": "", "peaks_json": [[152.07103, 98482.0], [180.06563, 117586.0], [180.10194, 441784.0], [198.0762, 507187.0], [208.09682, 172166.0], [226.10776, 6612320.0], [268.15411, 115526.0]]}, {"scannumber": "5619", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9N2O2ClF2", "inchikey": "QQQYTWIFVNKMRW-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"141.01498": "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O", "158.04167": "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True", "311.03952": "Theoretical m/z 311.03935, Mass diff 0 (0.55 ppm), SMILES O=C(N=C(O)C=1C(F)=CC=CC1F)NC2=CC=C(Cl)C=C2, Annotation [C14H9ClF2N2O2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Diflubenzuron", "retention_time": 6.959446, "precursor_mz": 311.0396, "collision_energy": "", "peaks_json": [[141.01498, 340685.0], [158.04167, 9035608.0], [311.03952, 2283440.0]]}, {"scannumber": "3192", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10N2OCl2", "inchikey": "XMTQQYYKAHVGBJ-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"123.99487": "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00295": "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False", "132.96072": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "159.97182": "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "172.96721": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "187.96654": "Theoretical m/z 187.966449, Mass diff 0 (0.48 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Diuron", "retention_time": 5.711479, "precursor_mz": 233.0248, "collision_energy": "", "peaks_json": [[123.99487, 30141.0], [125.00295, 82231.0], [132.96072, 233186.0], [151.03258, 25890.0], [152.99777, 66942.0], [159.97182, 940217.0], [172.96721, 73012.0], [187.96654, 38425.0]]}, {"scannumber": "1320", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H13NO4", "inchikey": "SDKQRNRRDYRQKY-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1ccccc1C1OCCO1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "123.04434": "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC=1C=CC=CC1CO, Annotation [C7H8O2-H]+, Rule of HR True", "162.05486": "Theoretical m/z 162.054956, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True", "167.07042": "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC=1C=CC=CC1C2OCCO2, Annotation [C9H10O3+H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Dioxacarb", "retention_time": 2.808769, "precursor_mz": 224.092, "collision_energy": "", "peaks_json": [[95.04929, 26554.0], [123.04434, 805609.0], [162.05486, 264649.0], [167.07042, 1519113.0], [208.95668, 21966.0], [224.12801, 18664.0]]}, {"scannumber": "1667", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H13NO4", "inchikey": "XEGGRYVFLWGFHI-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cccc2c1OC(O2)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"109.02843": "Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True", "167.07042": "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC1=CC=CC=2OC(OC12)(C)C, Annotation [C9H10O3+H]+, Rule of HR True", "224.092": "Theoretical m/z 224.091734, Mass diff 0 (1.19 ppm), SMILES OC(=NC)OC1=CC=CC=2OC(OC12)(C)C, Annotation [C11H13NO4+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Bendiocarb", "retention_time": 4.036841, "precursor_mz": 224.092, "collision_energy": "", "peaks_json": [[109.02843, 576717.0], [167.07042, 2075283.0], [224.092, 50305.0], [224.12801, 22894.0]]}, {"scannumber": "2735", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H17NO2", "inchikey": "DIRFUJHNVNOBMY-VIFPVBQESA-N", "inchi": "", "smiles": "CCC(c1ccccc1OC(=NC)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "151.1118": "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC=CC1C(C)CC, Annotation [C10H14O+H]+, Rule of HR True", "152.07103": "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True", "208.13309": "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)CC, Annotation [C12H17NO2+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Fenobucarb", "retention_time": 5.279047, "precursor_mz": 208.1339, "collision_energy": "", "peaks_json": [[95.04929, 2304002.0], [151.1118, 339052.0], [152.07103, 1283617.0], [208.13309, 261671.0], [208.15242, 67196.0]]}, {"scannumber": "7794", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H11N2O3ClF6", "inchikey": "RYLHNOVXKPXDIP-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"140.03102": "Theoretical m/z 140.030628, Mass diff 0 (2.8 ppm), SMILES FC1=CC=CC(F)=C1C=N, Annotation [C7H5F2N-H]+, Rule of HR True", "141.01498": "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O", "158.04167": "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True", "306.03055": "Theoretical m/z 306.030348, Mass diff 0 (0.66 ppm), SMILES FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N, Annotation [C13H8ClF4NO+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Flufenoxuron", "retention_time": 7.258582, "precursor_mz": 489.044, "collision_energy": "", "peaks_json": [[140.03102, 198040.0], [141.01498, 8731300.0], [141.02489, 125031.0], [158.04167, 5469943.0], [306.03055, 226666.0], [326.76685, 460767.0], [328.76389, 301405.0], [407.68225, 401379.0], [409.68002, 103253.0]]}, {"scannumber": "1879", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H11N2OF3", "inchikey": "RZILCCPWPBTYDO-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1cccc(c1)C(F)(F)F)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"133.02617": "Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3", "140.03056": "Theoretical m/z 140.030633, Mass diff 0 (0.52 ppm), SMILES FC(F)C=1C=CC=C(N)C1, Annotation [C7H7F2N-3H]+, Rule of HR True", "141.02579": "Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2", "145.02599": "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True", "160.037": "Theoretical m/z 160.036853, Mass diff 0 (0.92 ppm), SMILES FC(F)(F)C=1C=CC=C(N)C1, Annotation [C7H6F3N-H]+, Rule of HR True", "163.0365": "Theoretical m/z 163.037074, Mass diff 0 (0 ppm), Formula C7H6F3O", "168.02554": "Theoretical m/z 168.025552, Mass diff 0 (0.07 ppm), SMILES FC(F)C=1C=CC=C(N=CO)C1, Annotation [C8H7F2NO-3H]+, Rule of HR True", "173.03194": "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2", "178.04784": "Theoretical m/z 178.047974, Mass diff 0 (0 ppm), Formula C7H7F3NO", "188.03226": "Theoretical m/z 188.031772, Mass diff 0 (2.59 ppm), SMILES FC(F)(F)C=1C=CC=C(N=CO)C1, Annotation [C8H6F3NO-H]+, Rule of HR True", "192.06305": "Theoretical m/z 192.063624, Mass diff 0 (0 ppm), Formula C8H9F3NO"}, "num_peaks": "14", "compound_name": "Fluometuron", "retention_time": 4.295248, "precursor_mz": 233.0903, "collision_energy": "", "peaks_json": [[133.02617, 72647.0], [140.03056, 412576.0], [141.02579, 30382.0], [145.02599, 1001995.0], [148.03093, 43335.0], [160.03375, 16242.0], [160.037, 1435798.0], [163.0365, 19807.0], [168.02554, 576288.0], [173.03194, 272722.0], [173.50755, 34131.0], [178.04784, 113811.0], [188.03226, 109696.0], [192.06305, 82452.0]]}, {"scannumber": "3521", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H10N3OCl", "inchikey": "GPXLRLUVLMHHIK-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccccc1)Nc1ccnc(c1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"93.04498": "Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "111.05567": "Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O", "129.02182": "Theoretical m/z 129.021406, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC(N)=C1, Annotation [C5H5ClN2+H]+, Rule of HR True", "155.00107": "Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O"}, "num_peaks": "6", "compound_name": "Forchlorfenuron", "retention_time": 6.068144, "precursor_mz": 248.0593, "collision_energy": "", "peaks_json": [[93.04498, 1144138.0], [94.06544, 222850.0], [111.05567, 15214406.0], [129.02182, 20609304.0], [137.03458, 1954463.0], [155.00107, 2962225.0]]}, {"scannumber": "1109", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H15NO4", "inchikey": "RHSUJRQZTQNSLL-JTQLQIEISA-N", "inchi": "", "smiles": "CN=C(Oc1cccc2c1OC(C2O)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"135.08051": "Theoretical m/z 135.080448, Mass diff 0 (0.46 ppm), SMILES O(C=1C=CC=CC1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True", "163.07562": "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1C=2C=CC=CC2OC1(C)C, Annotation [C10H12O2-H]+, Rule of HR True", "181.08611": "Theoretical m/z 181.08592, Mass diff 0 (1.05 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C10H12O3+H]+, Rule of HR True", "207.06541": "Theoretical m/z 207.065734, Mass diff 0 (0 ppm), Formula C11H11O4", "220.09669": "Theoretical m/z 220.09682, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C12H15NO3-H]+, Rule of HR True", "238.10802": "Theoretical m/z 238.107389, Mass diff 0.001 (2.65 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C12H15NO4+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "3-Hydroxycarbofuran", "retention_time": 2.534817, "precursor_mz": 238.1075, "collision_energy": "", "peaks_json": [[135.08051, 61121.0], [163.07562, 1270756.0], [181.08611, 3459316.0], [207.06541, 67306.0], [208.95668, 38515.0], [220.09669, 446913.0], [238.10802, 398788.0]]}, {"scannumber": "7519", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H17N3O7ClF3", "inchikey": "VBCVPMMZEGZULK-NRFANRHFSA-N", "inchi": "", "smiles": "COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"104.04956": "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N", "127.04175": "Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N", "128.06201": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "132.04463": "Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO", "134.0237": "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2", "137.0152": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "142.06526": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C2C(=C1)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True", "150.0106": "Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "160.05058": "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O", "162.01057": "Theoretical m/z 162.010507, Mass diff 0 (0.39 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-3H]+, Rule of HR True", "163.01862": "Theoretical m/z 163.018332, Mass diff 0 (1.77 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-2H]+, Rule of HR False", "163.03091": "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl", "164.02652": "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-H]+, Rule of HR True", "165.03412": "Theoretical m/z 165.033982, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN]+, Rule of HR False", "167.0258": "Theoretical m/z 167.025821, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C2C(=C1)CC(O)C2, Annotation [C9H9ClO-H]+, Rule of HR True", "168.02145": "Theoretical m/z 168.022072, Mass diff 0 (0 ppm), Formula C3H4F2N3O3", "174.99464": "Theoretical m/z 174.994521, Mass diff 0 (0.68 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-5H]+, Rule of HR True", "177.01054": "Theoretical m/z 177.010171, Mass diff 0 (2.08 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-3H]+, Rule of HR True", "177.03394": "Theoretical m/z 177.03404, Mass diff 0 (0 ppm), Formula C13H5O", "179.02611": "Theoretical m/z 179.025821, Mass diff 0 (1.61 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-H]+, Rule of HR True", "180.02089": "Theoretical m/z 180.021076, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO-H]+, Rule of HR True", "182.03682": "Theoretical m/z 182.036726, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO+H]+, Rule of HR True", "189.02151": "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2", "190.00526": "Theoretical m/z 190.005416, Mass diff 0 (0.82 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-5H]+, Rule of HR True", "190.04744": "Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6", "194.03688": "Theoretical m/z 194.036716, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-H]+, Rule of HR True", "195.02061": "Theoretical m/z 195.02074, Mass diff 0 (0.67 ppm), SMILES O=CC1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO2-H]+, Rule of HR True", "203.01863": "Theoretical m/z 203.018866, Mass diff 0 (1.16 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False", "204.00897": "Theoretical m/z 204.008496, Mass diff 0 (2.33 ppm), SMILES ClC=1C=CC=2C3=NNCOC3CC2C1, Annotation [C10H9ClN2O-4H]+, Rule of HR False", "207.02065": "Theoretical m/z 207.02073, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C1CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO2-3H]+, Rule of HR True", "208.01628": "Theoretical m/z 208.015979, Mass diff 0 (1.44 ppm), SMILES O=CC1(O)C(=N)C2=CC=C(Cl)C=C2C1, Annotation [C10H8ClNO2-H]+, Rule of HR True", "215.04312": "Theoretical m/z 215.043474, Mass diff 0 (0 ppm), Formula C5H12ClN2O5", "217.01668": "Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O", "218.04218": "Theoretical m/z 218.042337, Mass diff 0 (0.72 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True", "219.03232": "Theoretical m/z 219.032516, Mass diff 0 (0 ppm), Formula C11H8ClN2O", "223.01553": "Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO3-3H]+, Rule of HR True"}, "num_peaks": "38", "compound_name": "Indoxacarb", "retention_time": 7.23968, "precursor_mz": 528.0795, "collision_energy": "", "peaks_json": [[104.04956, 303700.0], [127.04175, 99545.0], [128.06201, 117126.0], [132.04463, 290691.0], [134.0237, 264912.0], [137.0152, 94534.0], [142.06526, 75186.0], [149.01559, 214826.0], [150.0106, 1405054.0], [155.06065, 232073.0], [160.05058, 254333.0], [162.01057, 1521152.0], [163.01862, 86648.0], [163.03091, 132653.0], [164.02652, 208730.0], [165.03412, 90438.0], [167.0258, 357529.0], [168.02145, 1690027.0], [174.99464, 101678.0], [177.01054, 92638.0], [177.03394, 231314.0], [179.02611, 358184.0], [180.02089, 413839.0], [182.03682, 119810.0], [189.02151, 643960.0], [190.00526, 1446936.0], [190.04744, 486518.0], [194.03688, 93119.0], [195.02061, 551503.0], [203.01863, 7362278.0], [204.00897, 308332.0], [207.02065, 269934.0], [208.01628, 221573.0], [215.04312, 81774.0], [217.01668, 489943.0], [218.04218, 536326.0], [219.03232, 457473.0], [223.01553, 87858.0]]}, {"scannumber": "3798", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H28N2O3", "inchikey": "NWUWYYSKZYIQAE-WMCAAGNKSA-N", "inchi": "", "smiles": "CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"116.07085": "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True", "117.10262": "Theoretical m/z 117.10224, Mass diff 0 (3.25 ppm), SMILES N=C(O)C(N)C(C)C, Annotation [C5H12N2O+H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=C(C=CC1C)CC, Annotation [C9H12-H]+, Rule of HR True", "144.06569": "Theoretical m/z 144.065515, Mass diff 0 (1.22 ppm), SMILES OC(=NCCO)OC(C)C, Annotation [C6H13NO3-3H]+, Rule of HR True", "158.11795": "Theoretical m/z 158.117557, Mass diff 0 (2.48 ppm), SMILES OC(=NCC(C)C)OC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True", "161.09248": "Theoretical m/z 161.09207, Mass diff 0 (2.55 ppm), SMILES N=C(O)CN=C(O)OC(C)C, Annotation [C6H12N2O3+H]+, Rule of HR True", "186.11298": "Theoretical m/z 186.113018, Mass diff -0.001 (0 ppm), Formula C9H16NO3", "203.13902": "Theoretical m/z 203.139021, Mass diff 0 (0 ppm), SMILES N=C(O)C(N=C(O)OC(C)C)C(C)C, Annotation [C9H18N2O3+H]+, Rule of HR True", "321.21719": "Theoretical m/z 321.217268, Mass diff 0 (0.24 ppm), SMILES OC(=NC(C(O)=NC(C1=CC=C(C=C1)C)C)C(C)C)OC(C)C, Annotation [C18H28N2O3+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Iprovalicarb", "retention_time": 6.291288, "precursor_mz": 321.218, "collision_energy": "", "peaks_json": [[116.07085, 2061421.0], [117.10262, 213026.0], [119.0857, 8088768.0], [144.06569, 976637.0], [158.11795, 349762.0], [161.09248, 110448.0], [186.11298, 1809182.0], [203.13902, 3619220.0], [321.21719, 658523.0]]}, {"scannumber": "2221", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H18N2O", "inchikey": "PUIYMUZLKQOUOZ-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C(N(C)C)Nc1ccc(cc1)C(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05442": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.0621": "Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-2H]+, Rule of HR False", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "105.06991": "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True", "106.06517": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.08563": "Theoretical m/z 107.085524, Mass diff 0 (0.99 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10+H]+, Rule of HR True", "108.08108": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.0651": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "115.05431": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06998": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.06519": "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-3H]+, Rule of HR True", "119.0606": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "119.07315": "Theoretical m/z 119.072951, Mass diff 0 (1.67 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-2H]+, Rule of HR False", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES O=CNC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "134.0966": "Theoretical m/z 134.096424, Mass diff 0 (1.31 ppm), SMILES NC1=CC=C(C=C1)C(C)C, Annotation [C9H13N-H]+, Rule of HR True", "137.09615": "Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O", "147.0919": "Theoretical m/z 147.092223, Mass diff 0 (0 ppm), Formula C9H11N2", "162.09142": "Theoretical m/z 162.091343, Mass diff 0 (0.48 ppm), SMILES O=CNC1=CC=C(C=C1)C(C)C, Annotation [C10H13NO-H]+, Rule of HR True", "165.10242": "Theoretical m/z 165.102232, Mass diff 0 (1.14 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O+H]+, Rule of HR True"}, "num_peaks": "27", "compound_name": "Isoproturon", "retention_time": 4.953308, "precursor_mz": 207.1494, "collision_energy": "", "peaks_json": [[91.05442, 804905.0], [92.04957, 254047.0], [93.0575, 33128.0], [93.07003, 116103.0], [94.06519, 63492.0], [95.04929, 164116.0], [103.05439, 51947.0], [104.0621, 43995.0], [105.04477, 78368.0], [105.06991, 101627.0], [106.06517, 86652.0], [107.08415, 19657.0], [107.08563, 575392.0], [108.08108, 26529.0], [109.0651, 34575.0], [115.05431, 109513.0], [117.06998, 312366.0], [118.06519, 123299.0], [119.0606, 36796.0], [119.07315, 606574.0], [120.04464, 242145.0], [132.08089, 72884.0], [134.0966, 1730390.0], [137.09615, 58215.0], [147.0919, 129941.0], [162.09142, 42617.0], [165.10242, 74899.0]]}, {"scannumber": "3991", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10N2O2Cl2", "inchikey": "XKJMBINCVNINCA-UHFFFAOYSA-N", "inchi": "", "smiles": "CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"123.99524": "Theoretical m/z 123.994851, Mass diff 0 (3.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00295": "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True", "127.0187": "Theoretical m/z 127.018327, Mass diff 0 (2.94 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False", "132.96072": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.00574": "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO", "153.02165": "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2", "159.97182": "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "160.97951": "Theoretical m/z 160.979356, Mass diff 0 (0.96 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N]+, Rule of HR False", "165.02161": "Theoretical m/z 165.021402, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(N=CNC)C=C1, Annotation [C8H9ClN2-3H]+, Rule of HR True", "167.0009": "Theoretical m/z 167.001215, Mass diff 0 (0 ppm), Formula C7H4ClN2O", "173.98759": "Theoretical m/z 173.987181, Mass diff 0 (2.35 ppm), SMILES ClC1=CC=C(N=C)C=C1Cl, Annotation [C7H5Cl2N+H]+, Rule of HR True", "181.0168": "Theoretical m/z 181.016321, Mass diff 0 (2.65 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1, Annotation [C8H9ClN2O-3H]+, Rule of HR True", "216.99352": "Theoretical m/z 216.993, Mass diff 0.001 (2.4 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1Cl, Annotation [C8H8Cl2N2O-H]+, Rule of HR True"}, "num_peaks": "17", "compound_name": "Linuron", "retention_time": 6.428301, "precursor_mz": 249.0202, "collision_energy": "", "peaks_json": [[123.99524, 160993.0], [125.00295, 934482.0], [126.01085, 53171.0], [127.0187, 34132.0], [132.96072, 2098030.0], [133.96875, 42332.0], [142.00574, 58394.0], [153.02165, 907640.0], [154.02942, 31975.0], [159.97182, 1453641.0], [160.97951, 1564652.0], [165.02161, 76894.0], [167.0009, 34764.0], [173.98759, 32777.0], [181.0168, 457538.0], [182.02429, 570846.0], [216.99352, 182540.0]]}, {"scannumber": "2948", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11N2O2Br", "inchikey": "WLFDQEVORAMCIM-UHFFFAOYSA-N", "inchi": "", "smiles": "CON(C(=O)Nc1ccc(cc1)Br)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True", "91.04183": "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False", "92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "110.06014": "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO", "119.0606": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "131.06062": "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2", "142.94916": "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br", "147.05553": "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True", "169.95995": "Theoretical m/z 169.95998, Mass diff 0 (0.17 ppm), SMILES BrC1=CC=C(N)C=C1, Annotation [C6H6BrN-H]+, Rule of HR True", "183.97557": "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN", "226.98169": "Theoretical m/z 226.981449, Mass diff 0 (1.06 ppm), SMILES O=C(NC1=CC=C(Br)C=C1)NC, Annotation [C8H9BrN2O-H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Metobromuron", "retention_time": 5.555997, "precursor_mz": 259.0081, "collision_energy": "", "peaks_json": [[90.03403, 60649.0], [91.04183, 2389714.0], [92.04957, 214805.0], [93.0575, 47461.0], [110.06014, 105724.0], [119.0606, 1438162.0], [120.06829, 52547.0], [131.06062, 84354.0], [142.94916, 1281698.0], [147.05553, 745419.0], [148.06332, 717928.0], [169.95995, 3654354.0], [170.96819, 2866842.0], [183.97557, 70285.0], [226.98169, 352678.0]]}, {"scannumber": "2345", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11N2O2Cl", "inchikey": "LKJPSUCKSLORMF-UHFFFAOYSA-N", "inchi": "", "smiles": "CON(C(=O)Nc1ccc(cc1)Cl)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True", "91.04183": "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "119.0606": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True", "127.01831": "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False", "131.06062": "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2", "140.02657": "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN", "141.02174": "Theoretical m/z 141.021951, Mass diff 0 (0 ppm), Formula C6H6ClN2", "147.05553": "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True", "183.03224": "Theoretical m/z 183.031971, Mass diff 0 (1.47 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1)NC, Annotation [C8H9ClN2O-H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Monolinuron", "retention_time": 5.086284, "precursor_mz": 215.0587, "collision_energy": "", "peaks_json": [[90.03403, 245033.0], [91.04183, 266487.0], [92.0498, 149734.0], [93.0575, 65470.0], [98.99973, 5081895.0], [100.00744, 171810.0], [119.0606, 1725493.0], [120.06829, 76212.0], [126.01085, 4292995.0], [127.01831, 4179362.0], [131.06062, 91755.0], [140.02657, 95768.0], [141.02174, 52283.0], [147.05553, 873918.0], [148.06332, 1071865.0], [183.03224, 448058.0]]}, {"scannumber": "6056", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H19NO4", "inchikey": "HJUFTIJOISQSKQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"88.03963": "Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True", "116.07085": "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NCC)OCC, Annotation [C5H11NO2-H]+, Rule of HR True", "256.09756": "Theoretical m/z 256.09682, Mass diff 0.001 (2.89 ppm), SMILES OC=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C15H15NO3-H]+, Rule of HR True", "302.13986": "Theoretical m/z 302.138685, Mass diff 0.001 (3.89 ppm), SMILES OC(=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1)OCC, Annotation [C17H19NO4+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Fenoxycarb", "retention_time": 7.007411, "precursor_mz": 302.1392, "collision_energy": "", "peaks_json": [[88.03963, 3398675.0], [116.07085, 7870537.0], [256.09756, 3714539.0], [302.13986, 4154405.0]]}, {"scannumber": "1173", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H12N2O", "inchikey": "XXOYNJXVWVNOOJ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=Nc1ccccc1)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Fenuron", "retention_time": 2.603287, "precursor_mz": 165.1026, "collision_energy": "", "peaks_json": [[90.94795, 13666.0], [92.04957, 465012.0], [93.0575, 10288.0], [95.0478, 10698.0], [95.04929, 620773.0], [104.96333, 7099.0], [105.04477, 391134.0], [120.04464, 89335.0]]}, {"scannumber": "2001", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2", "inchikey": "QBSJMKIUCUGGNG-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1ccccc1C(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "137.09615": "Theoretical m/z 137.096098, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC=CC1C(C)C, Annotation [C9H12O+H]+, Rule of HR True", "152.07103": "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True", "194.11743": "Theoretical m/z 194.117552, Mass diff 0 (0.63 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)C, Annotation [C11H15NO2+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Isoprocarb", "retention_time": 4.552796, "precursor_mz": 194.1181, "collision_energy": "", "peaks_json": [[95.04929, 1741248.0], [137.09615, 1255669.0], [152.07103, 658146.0], [194.11743, 393850.0]]}, {"scannumber": "8910", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H18N3O4Cl", "inchikey": "HZRSNVGNWUDEFX-UHFFFAOYSA-N", "inchi": "", "smiles": "COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"162.0554": "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True", "163.06332": "Theoretical m/z 163.062781, Mass diff 0.001 (3.31 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-2H]+, Rule of HR False", "164.07108": "Theoretical m/z 164.070606, Mass diff 0 (2.89 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-H]+, Rule of HR True", "194.08186": "Theoretical m/z 194.081165, Mass diff 0.001 (3.58 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1C, Annotation [C10H13NO3-H]+, Rule of HR True", "296.05969": "Theoretical m/z 296.058526, Mass diff 0.001 (3.93 ppm), SMILES ClC1=CC=C(C=C1)N2N=C(OCC=3C=CC=CC3N)C=C2, Annotation [C16H14ClN3O-3H]+, Rule of HR True", "324.05402": "Theoretical m/z 324.05343, Mass diff 0.001 (1.82 ppm), SMILES O=CNC=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C17H14ClN3O2-3H]+, Rule of HR True", "356.08151": "Theoretical m/z 356.080194, Mass diff -0.002 (0 ppm), Formula C18H15ClN3O3", "388.10776": "Theoretical m/z 388.105848, Mass diff 0.002 (4.93 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C19H18ClN3O4+H]+, Rule of HR True"}, "num_peaks": "11", "compound_name": "Pyraclostrobin", "retention_time": 7.421628, "precursor_mz": 388.107, "collision_energy": "", "peaks_json": [[162.0554, 983545.0], [163.06332, 1950324.0], [164.07108, 4818863.0], [194.08186, 23217608.0], [296.05423, 282175.0], [296.05969, 5986147.0], [324.05402, 1024635.0], [356.07611, 701579.0], [356.08151, 2958382.0], [357.08807, 317478.0], [388.10776, 6476718.0]]}, {"scannumber": "3358", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H20N2O", "inchikey": "JXVIIQLNUPXOII-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1CCCCC1NC(=Nc1ccccc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "97.10134": "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True", "105.04506": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "137.07117": "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Siduron_1", "retention_time": 5.922128, "precursor_mz": 233.1652, "collision_energy": "", "peaks_json": [[92.0498, 933541.0], [93.0575, 170423.0], [94.06544, 14211722.0], [95.04929, 2073643.0], [97.10134, 599721.0], [105.04506, 1075144.0], [120.04464, 1602718.0], [137.07117, 1760320.0]]}, {"scannumber": "3451", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H20N2O", "inchikey": "JXVIIQLNUPXOII-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1CCCCC1NC(=Nc1ccccc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "97.10134": "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "137.07117": "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Siduron_2", "retention_time": 6.048454, "precursor_mz": 233.1654, "collision_energy": "", "peaks_json": [[92.04957, 227079.0], [93.0575, 48287.0], [94.06519, 3308508.0], [95.04929, 491391.0], [97.10134, 147324.0], [105.04477, 331107.0], [120.04464, 414038.0], [137.07117, 494688.0]]}, {"scannumber": "6489", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16NOClS", "inchikey": "QHTQREMOGMZHJV-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN(C(=O)SCc1ccc(cc1)Cl)CC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03883": "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "125.01533": "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Thiobencarb", "retention_time": 7.094566, "precursor_mz": 258.0717, "collision_energy": "", "peaks_json": [[89.03883, 1114558.0], [98.99973, 585236.0], [125.01533, 28327212.0]]}, {"scannumber": "5946", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H10N2O3ClF3", "inchikey": "XAIPTRIXGHTTNT-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.01541": "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "129.01042": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "138.011": "Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True", "138.99484": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "156.02116": "Theoretical m/z 156.02107, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=CC1C(=N)O, Annotation [C7H6ClNO+H]+, Rule of HR True", "178.04784": "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Triflumuron", "retention_time": 6.978649, "precursor_mz": 359.0412, "collision_energy": "", "peaks_json": [[113.01541, 658622.0], [129.01042, 138249.0], [138.011, 140957.0], [138.99484, 9851099.0], [139.00452, 474854.0], [156.02116, 3353307.0], [178.04784, 200379.0]]}, {"scannumber": "3629", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H13NO2", "inchikey": "VXPLXMJHHKHSOA-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(OC(=Nc1ccccc1)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05442": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "106.02882": "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO", "109.02843": "Theoretical m/z 109.028954, Mass diff 0 (0 ppm), Formula C6H5O2", "117.0574": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "124.03935": "Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2", "134.0237": "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2"}, "num_peaks": "13", "compound_name": "Propham", "retention_time": 6.134321, "precursor_mz": 180.1022, "collision_energy": "", "peaks_json": [[91.05442, 8291.0], [93.0575, 2806.0], [95.04929, 8647.0], [96.04461, 67785.0], [97.02845, 206258.0], [105.0335, 4841.0], [105.04477, 6538.0], [106.02882, 185730.0], [109.02843, 2611.0], [117.0574, 2236.0], [124.03935, 187312.0], [134.0237, 14609.0], [152.0343, 3135.0]]}, {"scannumber": "1562", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO3", "inchikey": "ISRUGXGCCGIOQO-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1ccccc1OC(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"93.03366": "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True", "153.09126": "Theoretical m/z 153.091001, Mass diff 0 (1.69 ppm), SMILES OC=1C=CC=CC1OC(C)C, Annotation [C9H12O2+H]+, Rule of HR True", "168.06589": "Theoretical m/z 168.065519, Mass diff 0 (2.21 ppm), SMILES OC(=NC)OC=1C=CC=CC1O, Annotation [C8H9NO3+H]+, Rule of HR True", "210.11256": "Theoretical m/z 210.112471, Mass diff 0 (0.43 ppm), SMILES OC(=NC)OC=1C=CC=CC1OC(C)C, Annotation [C11H15NO3+H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Propoxur", "retention_time": 3.894733, "precursor_mz": 210.1129, "collision_energy": "", "peaks_json": [[93.03366, 11976.0], [111.04436, 1112660.0], [153.09126, 254920.0], [168.06589, 785437.0], [199.97662, 26875.0], [210.11256, 38244.0]]}, {"scannumber": "4942", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16N2OCl2", "inchikey": "CCGPUGMWYLICGL-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"114.09161": "Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO", "123.99487": "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00258": "Theoretical m/z 125.002676, Mass diff 0 (0.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False", "127.01831": "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False", "132.96072": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "159.97182": "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "161.98734": "Theoretical m/z 161.987181, Mass diff 0 (0.98 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N+H]+, Rule of HR True", "172.9666": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "187.96652": "Theoretical m/z 187.966449, Mass diff 0 (0.38 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Neburon", "retention_time": 6.834164, "precursor_mz": 275.0721, "collision_energy": "", "peaks_json": [[88.11217, 614563.0], [114.09161, 31817.0], [123.99487, 30163.0], [125.00258, 66386.0], [127.01831, 315476.0], [132.96072, 198326.0], [152.99777, 149347.0], [159.97182, 1502459.0], [161.98734, 127589.0], [172.9666, 45053.0], [173.50816, 20256.0], [187.96652, 106090.0]]}, {"scannumber": "1410", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H18N4O2", "inchikey": "YFGYUFNIOHWBOB-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True", "109.07641": "Theoretical m/z 109.076025, Mass diff 0 (3.53 ppm), SMILES N=1C=NC(=C(C1)C)C, Annotation [C6H8N2+H]+, Rule of HR True", "123.0557": "Theoretical m/z 123.055286, Mass diff 0 (3.36 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True", "137.07117": "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O", "139.08681": "Theoretical m/z 139.087138, Mass diff 0 (0 ppm), Formula C7H11N2O", "150.10287": "Theoretical m/z 150.102573, Mass diff 0 (1.98 ppm), SMILES N=1C=C(C(=NC1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "152.08211": "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC=1N=C(N=C(C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True", "166.09756": "Theoretical m/z 166.097492, Mass diff 0 (0.41 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True", "168.11327": "Theoretical m/z 168.113142, Mass diff 0 (0.76 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O+H]+, Rule of HR True", "180.11363": "Theoretical m/z 180.113687, Mass diff 0 (0 ppm), Formula C9H14N3O", "182.12914": "Theoretical m/z 182.129337, Mass diff 0 (0 ppm), Formula C9H16N3O", "195.16029": "Theoretical m/z 195.160972, Mass diff 0 (0 ppm), Formula C10H19N4"}, "num_peaks": "16", "compound_name": "Pirimicarb", "retention_time": 2.886323, "precursor_mz": 239.1508, "collision_energy": "", "peaks_json": [[85.07622, 1062158.0], [94.05271, 17085.0], [109.07641, 1234692.0], [123.0557, 18419.0], [124.06345, 155955.0], [137.07117, 726268.0], [138.0789, 659866.0], [139.08681, 37108.0], [150.10287, 446134.0], [152.08211, 433568.0], [166.09756, 38582.0], [167.10577, 250650.0], [168.11327, 14402.0], [180.11363, 53047.0], [182.12914, 1046026.0], [195.16029, 68565.0]]}, {"scannumber": "3089", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H17NO2", "inchikey": "DTAPQAJKAFRNJB-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cc(C)cc(c1)C(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True", "151.1118": "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=C(C=C(C1)C(C)C)C, Annotation [C10H14O+H]+, Rule of HR True", "208.13309": "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=C(C=C(C1)C(C)C)C, Annotation [C12H17NO2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Promecarb", "retention_time": 5.65392, "precursor_mz": 208.1339, "collision_energy": "", "peaks_json": [[109.0651, 1911986.0], [151.1118, 3833728.0], [208.13309, 173991.0]]}, {"scannumber": "2984", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H17N5S", "inchikey": "RQVYBGPQFYCBGX-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(=C)C(=NCC)N, Annotation [C4H9N3-3H]+, Rule of HR True", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "113.08218": "Theoretical m/z 113.082172, Mass diff 0 (0.07 ppm), SMILES N(=CN)C(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "140.09331": "Theoretical m/z 140.093077, Mass diff 0 (1.67 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5+H]+, Rule of HR True", "144.05919": "Theoretical m/z 144.058994, Mass diff 0 (1.36 ppm), SMILES N(=CSC)C(=NCC)N, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "184.06534": "Theoretical m/z 184.065143, Mass diff 0 (1.07 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S-H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True", "228.12772": "Theoretical m/z 228.127745, Mass diff 0 (0.11 ppm), SMILES N=1C(=NCC)NC(=NC(C)C)NC1SC, Annotation [C9H17N5S+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Ametryn", "retention_time": 4.38309, "precursor_mz": 228.1282, "collision_energy": "", "peaks_json": [[85.05116, 494786.0], [91.03273, 2410460.0], [96.05421, 57071.0], [96.05572, 4102907.0], [102.03746, 125646.0], [110.04619, 527391.0], [113.08218, 433234.0], [116.0279, 3479269.0], [138.07761, 1659836.0], [140.09331, 43027.0], [144.05919, 1428619.0], [158.04967, 1355067.0], [184.06534, 61690.0], [186.08095, 4152044.0], [228.12772, 94575.0]]}, {"scannumber": "7002", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H17N3O5", "inchikey": "WFDXOXNFNRHQEC-UHFFFAOYSA-N", "inchi": "", "smiles": "COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"120.04499": "Theoretical m/z 120.044393, Mass diff 0.001 (4.97 ppm), SMILES N#CC=1C=CC=CC1O, Annotation [C7H5NO+H]+, Rule of HR True", "129.04543": "Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2", "130.0406": "Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3", "133.05293": "Theoretical m/z 133.052764, Mass diff -0.001 (0 ppm), Formula C8H7NO", "134.06076": "Theoretical m/z 134.060589, Mass diff -0.001 (0 ppm), Formula C8H8NO", "141.04556": "Theoretical m/z 141.045273, Mass diff -0.001 (0 ppm), Formula C9H5N2", "143.06114": "Theoretical m/z 143.060923, Mass diff -0.001 (0 ppm), Formula C9H7N2", "145.02927": "Theoretical m/z 145.028954, Mass diff -0.001 (0 ppm), Formula C9H5O2", "145.0527": "Theoretical m/z 145.052216, Mass diff 0 (3.33 ppm), SMILES N#CC=1C=CC=CC1OC=C, Annotation [C9H7NO]+, Rule of HR False", "155.06116": "Theoretical m/z 155.060923, Mass diff -0.001 (0 ppm), Formula C10H7N2", "156.04523": "Theoretical m/z 156.044939, Mass diff -0.001 (0 ppm), Formula C10H6NO", "169.04019": "Theoretical m/z 169.039636, Mass diff 0.001 (3.28 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-3H]+, Rule of HR True", "171.05582": "Theoretical m/z 171.055286, Mass diff 0.001 (3.12 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-H]+, Rule of HR True", "172.03992": "Theoretical m/z 172.039306, Mass diff 0.001 (3.57 ppm), SMILES N=COC=1C=CC=CC1C=COC, Annotation [C10H11NO2-5H]+, Rule of HR True", "177.05542": "Theoretical m/z 177.054615, Mass diff 0.001 (4.55 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC1, Annotation [C10H10O3-H]+, Rule of HR True", "182.0724": "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O", "183.05617": "Theoretical m/z 183.055292, Mass diff 0.001 (4.8 ppm), SMILES N=1C=NC(OC=2C=CC=CC2C)=CC1, Annotation [C11H10N2O-3H]+, Rule of HR True", "199.05089": "Theoretical m/z 199.050201, Mass diff 0.001 (3.46 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-5H]+, Rule of HR True", "200.03506": "Theoretical m/z 200.034225, Mass diff 0.001 (4.18 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC=N, Annotation [C11H11NO3-5H]+, Rule of HR True", "201.06636": "Theoretical m/z 201.065851, Mass diff 0.001 (2.53 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-3H]+, Rule of HR True", "210.0668": "Theoretical m/z 210.066737, Mass diff -0.001 (0 ppm), Formula C12H8N3O", "211.05078": "Theoretical m/z 211.050752, Mass diff -0.001 (0 ppm), Formula C12H7N2O2", "216.06657": "Theoretical m/z 216.065515, Mass diff 0.001 (4.88 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC(=N)C, Annotation [C12H13NO3-3H]+, Rule of HR True", "272.0834": "Theoretical m/z 272.082387, Mass diff -0.002 (0 ppm), Formula C17H10N3O", "273.06769": "Theoretical m/z 273.066403, Mass diff -0.002 (0 ppm), Formula C17H9N2O2", "273.0907": "Theoretical m/z 273.091555, Mass diff 0 (0 ppm), Formula C19H13O2", "275.08304": "Theoretical m/z 275.082053, Mass diff -0.002 (0 ppm), Formula C17H11N2O2", "287.08322": "Theoretical m/z 287.082053, Mass diff -0.002 (0 ppm), Formula C18H11N2O2", "288.06744": "Theoretical m/z 288.066068, Mass diff -0.002 (0 ppm), Formula C18H10NO3", "300.07855": "Theoretical m/z 300.077302, Mass diff -0.002 (0 ppm), Formula C18H10N3O2", "301.08551": "Theoretical m/z 301.08457, Mass diff 0.001 (3.12 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C)=C2, Annotation [C18H13N3O2-2H]+, Rule of HR False", "312.07855": "Theoretical m/z 312.077302, Mass diff -0.002 (0 ppm), Formula C19H10N3O2", "315.10245": "Theoretical m/z 315.102119, Mass diff -0.001 (0 ppm), Formula C21H15O3", "316.10916": "Theoretical m/z 316.108045, Mass diff 0.001 (3.53 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2, Annotation [C19H13N3O2+H]+, Rule of HR True", "328.07382": "Theoretical m/z 328.072216, Mass diff -0.002 (0 ppm), Formula C19H10N3O3", "329.08087": "Theoretical m/z 329.079504, Mass diff 0.001 (4.15 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=CO)=C2, Annotation [C19H13N3O3-2H]+, Rule of HR False", "344.10461": "Theoretical m/z 344.102955, Mass diff 0.002 (4.81 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2, Annotation [C20H15N3O3-H]+, Rule of HR True", "372.10004": "Theoretical m/z 372.098431, Mass diff -0.002 (0 ppm), Formula C21H14N3O4"}, "num_peaks": "46", "compound_name": "Azoxystrobin", "retention_time": 6.9269, "precursor_mz": 404.1249, "collision_energy": "", "peaks_json": [[120.04499, 298934.0], [129.04543, 475852.0], [130.0406, 263606.0], [133.05293, 386291.0], [134.06076, 1413032.0], [141.04556, 164042.0], [143.06114, 793237.0], [145.02927, 438571.0], [145.0527, 469026.0], [155.06116, 174099.0], [156.04523, 1265874.0], [169.04019, 657911.0], [170.04799, 171763.0], [171.03239, 360415.0], [171.05582, 571918.0], [172.03992, 1796369.0], [173.04782, 282353.0], [177.05542, 349400.0], [182.04868, 292236.0], [182.0724, 305597.0], [183.05617, 4029271.0], [199.05089, 723420.0], [200.03506, 1025293.0], [201.04263, 1807636.0], [201.06636, 510108.0], [210.04311, 1974682.0], [210.0668, 342264.0], [211.05078, 355209.0], [216.06657, 1168439.0], [246.07988, 182890.0], [272.0834, 1282380.0], [273.06769, 795436.0], [273.0907, 1168355.0], [274.07443, 221912.0], [275.08304, 260482.0], [287.08322, 453884.0], [288.06744, 172169.0], [300.07855, 1244681.0], [301.08551, 3241347.0], [312.07855, 219216.0], [315.10245, 205186.0], [316.10916, 292099.0], [328.07382, 3766201.0], [329.08087, 15964814.0], [344.10461, 2718360.0], [372.10004, 167044.0]]}, {"scannumber": "7850", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H23NO3", "inchikey": "CJPQIRJHIZUAQP-INIZCTEOSA-N", "inchi": "", "smiles": "COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "120.081": "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True", "121.08883": "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False", "122.09673": "Theoretical m/z 122.096426, Mass diff 0 (2.49 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N+H]+, Rule of HR True", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "148.11217": "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Benalaxyl", "retention_time": 7.079875, "precursor_mz": 326.1756, "collision_energy": "", "peaks_json": [[91.05441, 11560916.0], [105.0702, 367839.0], [106.06546, 647312.0], [120.081, 385637.0], [121.08883, 11501126.0], [122.09673, 517871.0], [133.08878, 546024.0], [148.11217, 23207426.0]]}, {"scannumber": "6328", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H12N2OCl2", "inchikey": "WYEMLYFITZORAB-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "111.99506": "Theoretical m/z 111.994854, Mass diff 0 (1.84 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN-H]+, Rule of HR True", "114.01087": "Theoretical m/z 114.010504, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN+H]+, Rule of HR True", "130.00558": "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO", "139.99011": "Theoretical m/z 139.990316, Mass diff 0 (0 ppm), Formula C6H3ClNO", "216.08105": "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N", "228.08148": "Theoretical m/z 228.081324, Mass diff -0.001 (0 ppm), Formula C17H10N", "230.03716": "Theoretical m/z 230.036716, Mass diff 0 (1.93 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CO, Annotation [C13H10ClNO-H]+, Rule of HR True", "238.04195": "Theoretical m/z 238.042352, Mass diff 0 (0 ppm), Formula C15H9ClN", "243.09259": "Theoretical m/z 243.092223, Mass diff -0.001 (0 ppm), Formula C17H11N2", "253.07672": "Theoretical m/z 253.076018, Mass diff 0.001 (2.77 ppm), SMILES N=1C=CC=C(C1)C=NC=2C=CC=CC2C=3C=CC=CC3, Annotation [C18H14N2-5H]+, Rule of HR True", "264.05807": "Theoretical m/z 264.058002, Mass diff -0.001 (0 ppm), Formula C17H11ClN", "271.08762": "Theoretical m/z 271.086603, Mass diff 0.001 (3.75 ppm), SMILES OC(=NC=1C=CC=CC1C=2C=CC=CC2)C=3C=NC=CC3, Annotation [C18H14N2O-3H]+, Rule of HR True", "279.0686": "Theoretical m/z 279.068901, Mass diff 0 (0 ppm), Formula C17H12ClN2", "289.05276": "Theoretical m/z 289.052698, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CC=3C=NC=CC3, Annotation [C18H13ClN2-3H]+, Rule of HR True", "305.04871": "Theoretical m/z 305.048166, Mass diff -0.001 (0 ppm), Formula C18H10ClN2O", "307.06335": "Theoretical m/z 307.063282, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=C(O)C=3C=NC=CC3, Annotation [C18H13ClN2O-H]+, Rule of HR True"}, "num_peaks": "27", "compound_name": "Boscalid", "retention_time": 6.811709, "precursor_mz": 343.0408, "collision_energy": "", "peaks_json": [[96.04461, 588528.0], [111.99506, 131288.0], [112.03961, 562594.0], [114.01087, 183518.0], [130.00558, 256565.0], [139.99011, 1220289.0], [152.06248, 66998.0], [216.08105, 60699.0], [227.07349, 93814.0], [228.08148, 96430.0], [229.08876, 93365.0], [230.03716, 77307.0], [238.04195, 58994.0], [242.08464, 181011.0], [243.09259, 680474.0], [244.09969, 317520.0], [253.07672, 424600.0], [254.08458, 657164.0], [264.05807, 118437.0], [270.07944, 187992.0], [271.08762, 5868577.0], [272.09424, 5476461.0], [279.0686, 68522.0], [289.05276, 1245064.0], [305.04871, 107573.0], [306.05643, 72921.0], [307.06335, 2958245.0]]}, {"scannumber": "2756", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16N2O3", "inchikey": "AMRQXHFXNZFDCH-VIFPVBQESA-N", "inchi": "", "smiles": "CCN=C(C(OC(=Nc1ccccc1)O)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.07622": "Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2", "100.07591": "Theoretical m/z 100.075687, Mass diff 0 (2.23 ppm), SMILES OC(=NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True", "118.08654": "Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "138.05496": "Theoretical m/z 138.05496, Mass diff 0 (0 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2+H]+, Rule of HR True", "144.06567": "Theoretical m/z 144.066068, Mass diff 0 (0 ppm), Formula C6H10NO3", "164.0705": "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES OC(=NC=1C=CC=CC1)OCC, Annotation [C9H11NO2-H]+, Rule of HR True", "192.0659": "Theoretical m/z 192.066068, Mass diff 0 (0 ppm), Formula C10H10NO3", "237.12401": "Theoretical m/z 237.123365, Mass diff 0.001 (2.72 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C(O)=NCC)C, Annotation [C12H16N2O3+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Carbetamide", "retention_time": 3.923062, "precursor_mz": 237.1238, "collision_energy": "", "peaks_json": [[85.07622, 86855.0], [100.07591, 86451.0], [118.08654, 1614784.0], [120.04464, 757563.0], [126.01047, 99599.0], [138.05496, 54640.0], [144.06567, 88684.0], [164.0705, 45687.0], [192.0659, 2143350.0], [237.07993, 102575.0], [237.09068, 314588.0], [237.12401, 187935.0]]}, {"scannumber": "6914", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H14N3O3Cl2F3", "inchikey": "MLKCGVHIFJBRCD-JTQLQIEISA-N", "inchi": "", "smiles": "CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.03558": "Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True", "92.03108": "Theoretical m/z 92.030633, Mass diff 0 (4.85 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True", "140.99028": "Theoretical m/z 140.990182, Mass diff 0 (0.69 ppm), SMILES FC1=CC=C(C(Cl)=C1)C, Annotation [C7H6ClF-3H]+, Rule of HR True", "168.00159": "Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2", "168.98535": "Theoretical m/z 168.986102, Mass diff 0 (0 ppm), Formula C3F3N2O3", "169.00954": "Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2", "169.99326": "Theoretical m/z 169.993958, Mass diff 0 (0 ppm), Formula C5H7Cl2FN", "176.0387": "Theoretical m/z 176.039078, Mass diff 0 (0 ppm), Formula C6H8ClFN3", "176.96758": "Theoretical m/z 176.967865, Mass diff 0 (0 ppm), Formula C2HClF3N2O2", "183.0123": "Theoretical m/z 183.011987, Mass diff 0 (1.71 ppm), SMILES FC1=CC(Cl)=CC=C1NN=CC, Annotation [C8H8ClFN2-3H]+, Rule of HR True", "183.99632": "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True", "186.01216": "Theoretical m/z 186.011646, Mass diff 0.001 (2.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-H]+, Rule of HR True", "194.98845": "Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2", "195.99637": "Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3", "197.00471": "Theoretical m/z 197.005025, Mass diff 0 (0 ppm), Formula C9H3F2O3", "201.9623": "Theoretical m/z 201.962112, Mass diff 0 (0.93 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-5H]+, Rule of HR True", "203.97847": "Theoretical m/z 203.977762, Mass diff 0.001 (3.47 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-3H]+, Rule of HR True", "204.96245": "Theoretical m/z 204.962779, Mass diff 0 (0 ppm), Formula C3HClF3N2O3", "206.02895": "Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3", "207.03662": "Theoretical m/z 207.036994, Mass diff 0 (0 ppm), Formula C10H5F2N2O", "209.02803": "Theoretical m/z 209.028179, Mass diff 0 (0 ppm), Formula C10H7ClFN2", "209.99982": "Theoretical m/z 209.999066, Mass diff 0.001 (3.59 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-4H]+, Rule of HR False", "211.00719": "Theoretical m/z 211.006891, Mass diff 0 (1.42 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-3H]+, Rule of HR True", "212.01517": "Theoretical m/z 212.014716, Mass diff 0 (2.14 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-2H]+, Rule of HR False", "213.00288": "Theoretical m/z 213.003107, Mass diff 0 (0 ppm), Formula C9H4ClF2N2", "214.01096": "Theoretical m/z 214.011588, Mass diff 0 (0 ppm), Formula C9H3F3NO2", "215.02534": "Theoretical m/z 215.025681, Mass diff 0 (0 ppm), Formula C11H4FN2O2", "220.9915": "Theoretical m/z 220.991794, Mass diff 0 (0 ppm), Formula C10H3ClFN2O", "221.97609": "Theoretical m/z 221.976952, Mass diff 0 (0 ppm), Formula C7H3ClF2NO3", "222.00006": "Theoretical m/z 221.999071, Mass diff 0.001 (4.45 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-6H]+, Rule of HR False", "223.00748": "Theoretical m/z 223.006896, Mass diff 0.001 (2.62 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-5H]+, Rule of HR True", "223.9912": "Theoretical m/z 223.991459, Mass diff 0 (0 ppm), Formula C10H4ClFNO2", "226.03568": "Theoretical m/z 226.035885, Mass diff 0 (0 ppm), Formula C7H8ClF3N3", "227.98999": "Theoretical m/z 227.990684, Mass diff 0 (0 ppm), Formula C6H6Cl2F2N3", "228.9734": "Theoretical m/z 228.973557, Mass diff 0 (0 ppm), Formula C9H4Cl2FN2", "228.99759": "Theoretical m/z 228.998022, Mass diff 0 (0 ppm), Formula C9H4ClF2N2O", "229.9576": "Theoretical m/z 229.95703, Mass diff 0.001 (2.48 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-5H]+, Rule of HR True", "230.96507": "Theoretical m/z 230.964855, Mass diff 0 (0.93 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-4H]+, Rule of HR False", "231.97353": "Theoretical m/z 231.97268, Mass diff 0.001 (3.66 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-3H]+, Rule of HR True", "232.98094": "Theoretical m/z 232.980505, Mass diff 0 (1.87 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-2H]+, Rule of HR False", "233.00957": "Theoretical m/z 233.009336, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2", "233.99303": "Theoretical m/z 233.993351, Mass diff 0 (0 ppm), Formula C9H4ClF3NO", "236.01566": "Theoretical m/z 236.015924, Mass diff 0 (0 ppm), Formula C11H4F2NO3", "239.00291": "Theoretical m/z 239.003501, Mass diff 0 (0 ppm), Formula C7H6ClF2N2O3", "240.99757": "Theoretical m/z 240.998022, Mass diff 0 (0 ppm), Formula C10H4ClF2N2O", "242.00581": "Theoretical m/z 242.006334, Mass diff 0 (0 ppm), Formula C7H8Cl2F2N3", "246.98367": "Theoretical m/z 246.983575, Mass diff 0 (0.38 ppm), SMILES O=CN(N)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H9Cl2FN2O-3H]+, Rule of HR True", "248.98016": "Theoretical m/z 248.980928, Mass diff 0 (0 ppm), Formula C6H6Cl2F3N2O", "248.9865": "Theoretical m/z 248.986708, Mass diff 0 (0 ppm), Formula C11H3ClFN2O2", "249.9944": "Theoretical m/z 249.99502, Mass diff 0 (0 ppm), Formula C8H7Cl2FN3O", "251.02658": "Theoretical m/z 251.026823, Mass diff 0 (0 ppm), Formula C11H5F2N2O3", "252.03403": "Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N", "256.96869": "Theoretical m/z 256.969614, Mass diff 0 (0 ppm), Formula C7H5Cl2F2N2O2", "257.95212": "Theoretical m/z 257.951934, Mass diff 0 (0.72 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C10H8Cl2FNO2-5H]+, Rule of HR True", "258.96021": "Theoretical m/z 258.959764, Mass diff 0 (1.72 ppm), SMILES O=C(OC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C10H10Cl2FNO2-6H]+, Rule of HR False", "261.00433": "Theoretical m/z 261.003692, Mass diff 0.001 (2.45 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1F)N(CC)C(F)F, Annotation [C10H10ClF3N2O-5H]+, Rule of HR True", "268.00449": "Theoretical m/z 268.005585, Mass diff 0.001 (0 ppm), Formula C8H9Cl2FN3O2", "268.99277": "Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO", "270.00082": "Theoretical m/z 270.001249, Mass diff 0 (0 ppm), Formula C8H8Cl2F2N3O", "270.98462": "Theoretical m/z 270.983581, Mass diff 0.001 (3.84 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C11H11Cl2FN2O-5H]+, Rule of HR True", "274.97897": "Theoretical m/z 274.978484, Mass diff 0 (1.77 ppm), SMILES O=C(OC)C(Cl)CC1=CC(NN)=C(F)C=C1Cl, Annotation [C10H11Cl2FN2O2-5H]+, Rule of HR True", "276.97476": "Theoretical m/z 276.975842, Mass diff 0.001 (0 ppm), Formula C7H6Cl2F3N2O2", "280.02945": "Theoretical m/z 280.030195, Mass diff 0.001 (2.66 ppm), SMILES O=C(OCC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True", "282.0246": "Theoretical m/z 282.025258, Mass diff 0 (0 ppm), Formula C14H11Cl2FN", "284.96323": "Theoretical m/z 284.963386, Mass diff 0 (0 ppm), Formula C11H4Cl2FN2O2", "288.01102": "Theoretical m/z 288.01012, Mass diff 0.001 (3.12 ppm), SMILES O=C1NC(=NN1C=2C=C(C(Cl)=CC2F)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True", "290.03122": "Theoretical m/z 290.030262, Mass diff 0.001 (3.3 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True", "298.97946": "Theoretical m/z 298.978484, Mass diff 0.001 (3.26 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C12H11Cl2FN2O2-5H]+, Rule of HR True", "302.03137": "Theoretical m/z 302.030237, Mass diff 0.001 (3.75 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True", "303.0383": "Theoretical m/z 303.038062, Mass diff 0 (0.79 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False", "316.00662": "Theoretical m/z 316.006728, Mass diff 0 (0 ppm), Formula C9H10Cl2F2N3O3", "318.00153": "Theoretical m/z 318.000696, Mass diff 0.001 (2.62 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(=C2)CCCl, Annotation [C12H11Cl2F2N3O-3H]+, Rule of HR True", "320.04153": "Theoretical m/z 320.042051, Mass diff 0 (0 ppm), Formula C14H14Cl2F2NO", "338.00775": "Theoretical m/z 338.006916, Mass diff 0.001 (2.47 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CCCl, Annotation [C12H10Cl2F3N3O-H]+, Rule of HR True", "345.99677": "Theoretical m/z 345.99563, Mass diff 0.001 (3.3 ppm), SMILES O=CC(Cl)CC1=CC(=CC=C1Cl)N2N=C(N(C2=O)C(F)F)C, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True"}, "num_peaks": "75", "compound_name": "Carfentrazone ethyl", "retention_time": 6.898515, "precursor_mz": 412.045, "collision_energy": "", "peaks_json": [[87.03558, 102938.0], [92.03108, 108928.0], [140.99028, 93612.0], [168.00159, 290200.0], [168.98535, 256214.0], [169.00954, 280404.0], [169.99326, 139258.0], [176.0387, 59605.0], [176.96758, 2472383.0], [183.0123, 267100.0], [183.99632, 81664.0], [186.01216, 91455.0], [194.98845, 136592.0], [195.99637, 326492.0], [197.00471, 52605.0], [201.9623, 154634.0], [203.97847, 447264.0], [204.96245, 1832179.0], [206.02895, 92544.0], [207.03662, 171674.0], [209.02803, 384802.0], [209.99982, 113563.0], [211.00719, 472507.0], [212.01517, 66934.0], [213.00288, 312895.0], [214.01096, 51013.0], [215.02534, 55407.0], [220.9915, 95557.0], [221.97609, 58129.0], [222.00006, 181469.0], [223.00748, 74723.0], [223.9912, 1241221.0], [226.03568, 99992.0], [227.98999, 56867.0], [228.9734, 154659.0], [228.99759, 849754.0], [229.9576, 291454.0], [230.96507, 364210.0], [231.97353, 309882.0], [232.98094, 634253.0], [233.00957, 190835.0], [233.99303, 64478.0], [236.01566, 50291.0], [239.00291, 79639.0], [240.99757, 4112806.0], [242.00581, 1279056.0], [246.98367, 100821.0], [248.98016, 83634.0], [248.9865, 48588.0], [249.9944, 112801.0], [251.02658, 84213.0], [252.03403, 720952.0], [256.96869, 464576.0], [257.95212, 120792.0], [258.96021, 600062.0], [261.00433, 486923.0], [268.00449, 56951.0], [268.99277, 70677.0], [270.00082, 107703.0], [270.98462, 439596.0], [274.97897, 367619.0], [276.97476, 4577284.0], [280.02945, 127558.0], [282.0246, 396042.0], [284.96323, 117220.0], [288.01102, 1894072.0], [290.03122, 319337.0], [298.97946, 85527.0], [302.03137, 2921622.0], [303.0383, 181158.0], [316.00662, 372285.0], [318.00153, 484008.0], [320.04153, 58056.0], [338.00775, 410316.0], [345.99677, 2618042.0]]}, {"scannumber": "5260", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14N5O2BrCl2", "inchikey": "PSOVNZZNOMJUBI-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"283.92297": "Theoretical m/z 283.922088, Mass diff 0.001 (3.11 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(=N)O, Annotation [C9H9BrClN3O-5H]+, Rule of HR True", "450.93774": "Theoretical m/z 450.935882, Mass diff 0.002 (4.12 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(O)=NC2=C(Cl)C=C(C=C2C(=N)O)C, Annotation [C17H15BrCl2N4O2-5H]+, Rule of HR True", "463.96796": "Theoretical m/z 463.967487, Mass diff 0 (1.02 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=CC2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O-H]+, Rule of HR True", "481.97949": "Theoretical m/z 481.978071, Mass diff 0.001 (2.94 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=C(O)C2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O2+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Chlorantraniliprole", "retention_time": 6.589343, "precursor_mz": 481.9785, "collision_energy": "", "peaks_json": [[283.92297, 5735542.0], [450.93774, 4907420.0], [463.96796, 71876.0], [481.97949, 1501231.0]]}, {"scannumber": "9818", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H8N4Cl2", "inchikey": "UXADOQPNKNTIHB-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccccc1c1nnc(nn1)c1ccccc1Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "102.03414": "Theoretical m/z 102.033822, Mass diff 0 (3.11 ppm), SMILES N=CC=1C=CC=CC1, Annotation [C7H7N-3H]+, Rule of HR True", "130.04021": "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES N=NC(=N)C=1C=CC=CC1, Annotation [C7H7N3-3H]+, Rule of HR True", "138.01057": "Theoretical m/z 138.010502, Mass diff 0 (0.5 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Clofentezine", "retention_time": 7.397017, "precursor_mz": 303.0207, "collision_energy": "", "peaks_json": [[92.0498, 44376.0], [102.03414, 382179.0], [120.04463, 495630.0], [130.04021, 2783936.0], [138.01057, 2494447.0]]}, {"scannumber": "5584", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H15N3", "inchikey": "HAORKNGNJCEJBX-UHFFFAOYSA-N", "inchi": "", "smiles": "Cc1nc(Nc2ccccc2)nc(c1)C1CC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "92.06236": "Theoretical m/z 92.062054, Mass diff 0 (3.33 ppm), SMILES C(=CC1CC1)CC, Annotation [C7H12-4H]+, Rule of HR False", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "105.04505": "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065126, Mass diff 0 (3.15 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-3H]+, Rule of HR True", "107.07314": "Theoretical m/z 107.072951, Mass diff 0 (1.77 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-2H]+, Rule of HR False", "108.08108": "Theoretical m/z 108.080776, Mass diff 0 (2.81 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-H]+, Rule of HR True", "109.0761": "Theoretical m/z 109.076025, Mass diff 0 (0.69 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2+H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.0497": "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N", "117.0574": "Theoretical m/z 117.057299, Mass diff 0 (0.87 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-6H]+, Rule of HR False", "118.05279": "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-2H]+, Rule of HR False", "118.06519": "Theoretical m/z 118.065124, Mass diff 0 (0.56 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-5H]+, Rule of HR True", "119.06059": "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-H]+, Rule of HR True", "123.09197": "Theoretical m/z 123.091673, Mass diff 0 (2.41 ppm), SMILES N=1C=NC(=CC1C)CC, Annotation [C7H10N2+H]+, Rule of HR True", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.06062": "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True", "133.07642": "Theoretical m/z 133.076023, Mass diff 0 (2.99 ppm), SMILES N=1C=NC(=CC1C)C2CC2, Annotation [C8H10N2-H]+, Rule of HR True", "142.06525": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True", "143.07307": "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N", "144.05594": "Theoretical m/z 144.055627, Mass diff 0 (2.17 ppm), SMILES N=C(N=C)NC=1C=CC=CC1, Annotation [C8H9N3-3H]+, Rule of HR True", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.07616": "Theoretical m/z 145.076023, Mass diff 0 (0.95 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-H]+, Rule of HR True", "156.06825": "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False", "157.0762": "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True", "158.0838": "Theoretical m/z 158.083843, Mass diff 0 (0.27 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-4H]+, Rule of HR False", "159.09198": "Theoretical m/z 159.091668, Mass diff 0 (1.96 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-3H]+, Rule of HR True", "165.06998": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.06058": "Theoretical m/z 167.060368, Mass diff 0 (1.27 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)CC, Annotation [C11H14N2-7H]+, Rule of HR True", "168.06824": "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False", "168.08109": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "169.07619": "Theoretical m/z 169.076018, Mass diff 0 (1.01 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-5H]+, Rule of HR True", "171.09184": "Theoretical m/z 171.091668, Mass diff 0 (1 ppm), SMILES N(=CNC=1C=CC=CC1)CC2CC2, Annotation [C11H14N2-3H]+, Rule of HR True", "181.07629": "Theoretical m/z 181.076024, Mass diff 0 (1.47 ppm), SMILES N(=CNC=1C=CC=CC1)C(=CCC)C, Annotation [C12H16N2-7H]+, Rule of HR True", "182.08427": "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-4H]+, Rule of HR False", "182.09682": "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N", "183.09206": "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-3H]+, Rule of HR True", "184.08746": "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True", "185.10789": "Theoretical m/z 185.107319, Mass diff 0.001 (3.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-H]+, Rule of HR True", "193.07642": "Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2", "196.08698": "Theoretical m/z 196.086923, Mass diff 0 (0.29 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-3H]+, Rule of HR True", "198.10313": "Theoretical m/z 198.102573, Mass diff 0.001 (2.81 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-H]+, Rule of HR True", "207.0918": "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2", "209.10754": "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2", "210.10275": "Theoretical m/z 210.102573, Mass diff 0 (0.84 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C3CC3, Annotation [C13H13N3-H]+, Rule of HR True", "224.1181": "Theoretical m/z 224.118772, Mass diff 0 (0 ppm), Formula C14H14N3", "226.13422": "Theoretical m/z 226.133879, Mass diff 0 (1.51 ppm), SMILES N=1C(=NC(=CC1C)C2CC2)NC=3C=CC=CC3, Annotation [C14H15N3+H]+, Rule of HR True"}, "num_peaks": "68", "compound_name": "Cyprodinil", "retention_time": 6.669806, "precursor_mz": 226.1346, "collision_energy": "", "peaks_json": [[89.03882, 250501.0], [91.05441, 2917894.0], [92.0498, 1832571.0], [92.06236, 327913.0], [93.0575, 7935048.0], [94.06544, 551055.0], [95.04928, 1106686.0], [104.04984, 578815.0], [105.04505, 751939.0], [106.06546, 3348979.0], [107.07314, 366893.0], [108.06842, 996581.0], [108.08108, 5293585.0], [109.0761, 435067.0], [110.06014, 373109.0], [115.0543, 340655.0], [116.0497, 1136768.0], [117.0574, 936588.0], [118.05279, 3491518.0], [118.06519, 1243941.0], [119.06059, 3591314.0], [123.09197, 364628.0], [124.07606, 563904.0], [130.06528, 192669.0], [131.06062, 1377516.0], [132.06825, 1932161.0], [133.07642, 3211678.0], [134.06033, 753709.0], [142.06525, 584454.0], [143.06068, 1778669.0], [143.07307, 279220.0], [144.05594, 191195.0], [144.08099, 2104332.0], [145.07616, 882365.0], [149.07127, 251299.0], [156.06825, 169085.0], [157.0762, 329957.0], [158.0838, 181590.0], [159.09198, 963940.0], [165.06998, 303199.0], [167.06058, 287846.0], [167.07332, 1087973.0], [168.06824, 523675.0], [168.08109, 896186.0], [169.07619, 575896.0], [170.0843, 204211.0], [171.09184, 238779.0], [181.07629, 410526.0], [182.08427, 540213.0], [182.09682, 243307.0], [183.07944, 619682.0], [183.09206, 583441.0], [184.08746, 1461784.0], [185.10789, 904319.0], [191.07323, 180652.0], [193.07642, 1237200.0], [194.08405, 2240403.0], [196.08698, 270421.0], [197.09528, 430359.0], [198.10313, 664506.0], [199.11044, 212040.0], [207.0918, 1191559.0], [208.10004, 666594.0], [209.10754, 1644491.0], [210.10275, 4134248.0], [211.11086, 699261.0], [224.1181, 912227.0], [226.13422, 16374867.0]]}, {"scannumber": "614", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H10N6", "inchikey": "LVQDKIWDGQRHTE-UHFFFAOYSA-N", "inchi": "", "smiles": "N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True", "108.05576": "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True", "110.0462": "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True", "125.08251": "Theoretical m/z 125.082172, Mass diff 0 (2.7 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True", "127.07288": "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True", "139.07271": "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True", "150.0777": "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True", "151.07292": "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True", "167.10403": "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Cyromazine_1", "retention_time": 0.7250975, "precursor_mz": 167.1043, "collision_energy": "", "peaks_json": [[85.05116, 569181.0], [108.05576, 364390.0], [110.0462, 49797.0], [125.08251, 178192.0], [127.07288, 24861.0], [139.07271, 33973.0], [150.0777, 7345.0], [151.07292, 35146.0], [167.10403, 54669.0]]}, {"scannumber": "946", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H10N6", "inchikey": "LVQDKIWDGQRHTE-UHFFFAOYSA-N", "inchi": "", "smiles": "N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"108.05576": "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True", "110.0462": "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True", "112.06189": "Theoretical m/z 112.061771, Mass diff 0 (1.06 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-H]+, Rule of HR True", "125.08213": "Theoretical m/z 125.082172, Mass diff 0 (0.34 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True", "127.07288": "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True", "139.07271": "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True", "150.0777": "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True", "151.07292": "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True", "167.10403": "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Cyromazine_2", "retention_time": 1.057777, "precursor_mz": 167.1043, "collision_energy": "", "peaks_json": [[85.05095, 323769.0], [100.08693, 5287.0], [108.05576, 223896.0], [110.0462, 30873.0], [112.06189, 4105.0], [125.08213, 95867.0], [127.07288, 11228.0], [139.07271, 22781.0], [150.0777, 3986.0], [151.07292, 16833.0], [155.01868, 3272.0], [167.10403, 33800.0]]}, {"scannumber": "7508", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H22N2O3", "inchikey": "WXUZAHCNPWONDH-UHFFFAOYSA-N", "inchi": "", "smiles": "CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "116.0497": "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N", "117.0574": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "121.06523": "Theoretical m/z 121.064792, Mass diff 0 (3.62 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True", "121.08883": "Theoretical m/z 121.089149, Mass diff 0 (0 ppm), Formula C8H11N", "134.06033": "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True", "135.08092": "Theoretical m/z 135.080448, Mass diff 0 (3.5 ppm), SMILES O(C1=CC(=CC=C1C)C)C, Annotation [C9H12O-H]+, Rule of HR True", "148.07639": "Theoretical m/z 148.075687, Mass diff 0.001 (4.75 ppm), SMILES OC(=NC)CC=1C=CC=CC1, Annotation [C9H11NO-H]+, Rule of HR True", "148.11266": "Theoretical m/z 148.112074, Mass diff 0.001 (3.96 ppm), SMILES N(=CCC=1C=CC=CC1C)C, Annotation [C10H13N+H]+, Rule of HR True", "178.0778": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "180.08119": "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N", "193.10162": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "194.09711": "Theoretical m/z 194.096974, Mass diff -0.001 (0 ppm), Formula C14H12N", "195.10469": "Theoretical m/z 195.104799, Mass diff 0 (0 ppm), Formula C14H13N", "221.09647": "Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O", "222.09152": "Theoretical m/z 222.091889, Mass diff 0 (0 ppm), Formula C15H12NO"}, "num_peaks": "25", "compound_name": "Dimoxystrobin", "retention_time": 7.042906, "precursor_mz": 327.1716, "collision_energy": "", "peaks_json": [[89.03882, 267042.0], [91.05465, 1177860.0], [92.05786, 587003.0], [106.06546, 63219.0], [116.0497, 4287725.0], [117.0574, 207058.0], [118.06553, 62777.0], [121.06523, 72575.0], [121.08883, 992075.0], [122.09238, 613096.0], [134.06033, 559976.0], [135.08092, 79495.0], [148.07639, 58182.0], [148.11266, 1671042.0], [149.10986, 53924.0], [149.11572, 1649040.0], [178.0778, 129475.0], [180.08119, 207313.0], [193.10162, 104706.0], [194.09711, 110382.0], [195.10469, 223024.0], [221.09647, 105352.0], [222.09152, 46935.0], [222.10396, 66419.0], [223.09956, 719508.0]]}, {"scannumber": "11226", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H22N2O", "inchikey": "DMYHGDXADUDKCQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049472, Mass diff 0 (3.53 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True", "117.06997": "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True", "121.10135": "Theoretical m/z 121.101179, Mass diff 0 (1.41 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12+H]+, Rule of HR True", "130.02905": "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES OCC=1C=CC=CC1N=C, Annotation [C8H9NO-5H]+, Rule of HR True", "131.08598": "Theoretical m/z 131.085519, Mass diff 0 (3.52 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "133.10155": "Theoretical m/z 133.101169, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True", "145.10149": "Theoretical m/z 145.101175, Mass diff 0 (2.17 ppm), SMILES C=1C=C(C=CC1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True", "146.10915": "Theoretical m/z 146.109, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-2H]+, Rule of HR False", "147.05551": "Theoretical m/z 147.055296, Mass diff 0 (1.46 ppm), SMILES OC1=NC=NC=2C=CC=CC12, Annotation [C8H6N2O+H]+, Rule of HR True", "161.13255": "Theoretical m/z 161.13248, Mass diff 0 (0.43 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Fenazaquin", "retention_time": 7.977267, "precursor_mz": 307.1813, "collision_energy": "", "peaks_json": [[91.05441, 199112.0], [103.05439, 73599.0], [104.04984, 64148.0], [105.0702, 917430.0], [117.06997, 181158.0], [119.0857, 712865.0], [121.10135, 76811.0], [130.02905, 143777.0], [131.08598, 2116571.0], [133.10155, 485868.0], [145.10149, 85536.0], [146.10915, 4833104.0], [147.05551, 4215618.0], [161.13255, 3701806.0]]}, {"scannumber": "5614", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H17NO2Cl2", "inchikey": "VDLGAVXLJYLFDH-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.01299": "Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2", "97.10134": "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True", "142.00574": "Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True", "143.0134": "Theoretical m/z 143.013245, Mass diff 0 (1.08 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO]+, Rule of HR False", "177.98218": "Theoretical m/z 177.982099, Mass diff 0 (0.45 ppm), SMILES ClC1=C(Cl)C(N)=CC=C1O, Annotation [C6H5Cl2NO+H]+, Rule of HR True", "302.0708": "Theoretical m/z 302.070906, Mass diff 0 (0.35 ppm), SMILES ClC1=C(Cl)C(N=C(O)C2(C)CCCCC2)=CC=C1O, Annotation [C14H17Cl2NO2+H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Fenhexamid", "retention_time": 6.679342, "precursor_mz": 302.0717, "collision_energy": "", "peaks_json": [[95.01299, 111399.0], [97.10134, 4001007.0], [142.00574, 470488.0], [143.0134, 1124724.0], [177.98218, 162637.0], [302.0708, 49250.0]]}, {"scannumber": "10879", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H27N3O4", "inchikey": "YYJNOYZRYGDPNH-UHFFFAOYSA-N", "inchi": "", "smiles": "Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.04206": "Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N", "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "93.05774": "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N", "94.04169": "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "95.06073": "Theoretical m/z 95.060375, Mass diff 0 (3.74 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2-H]+, Rule of HR True", "96.06861": "Theoretical m/z 96.0682, Mass diff 0 (4.27 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2]+, Rule of HR False", "104.04984": "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.02439": "Theoretical m/z 107.024538, Mass diff 0 (0 ppm), Formula C5H3N2O", "107.04966": "Theoretical m/z 107.049139, Mass diff 0.001 (4.87 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O+H]+, Rule of HR True", "109.04004": "Theoretical m/z 109.039636, Mass diff 0 (3.71 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-3H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CCC(=NNC)C, Annotation [C5H11N3-3H]+, Rule of HR True", "111.05566": "Theoretical m/z 111.055286, Mass diff 0 (3.37 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-H]+, Rule of HR True", "113.07121": "Theoretical m/z 113.070936, Mass diff 0 (2.42 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O+H]+, Rule of HR True", "117.05774": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "121.07632": "Theoretical m/z 121.076573, Mass diff 0 (0 ppm), Formula C7H9N2", "122.07175": "Theoretical m/z 122.07127, Mass diff 0 (3.94 ppm), SMILES N=CC1=CN(N=C1C)C, Annotation [C6H9N3-H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=C(C(=NN1C)C)C, Annotation [C6H10N2O-3H]+, Rule of HR True", "124.05084": "Theoretical m/z 124.050536, Mass diff 0 (2.45 ppm), SMILES ON=CCC(=NNC)C, Annotation [C5H11N3O-5H]+, Rule of HR True", "129.05762": "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N", "130.06567": "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N", "131.06102": "Theoretical m/z 131.060923, Mass diff -0.001 (0 ppm), Formula C8H7N2", "131.07352": "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N", "132.04504": "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OCC=1C=CC=CC1)=C, Annotation [C8H9NO-3H]+, Rule of HR True", "135.04469": "Theoretical m/z 135.044056, Mass diff 0.001 (4.7 ppm), SMILES O=C(O)C1=CC=C(C=C1)C, Annotation [C8H8O2-H]+, Rule of HR True", "136.05099": "Theoretical m/z 136.050531, Mass diff 0 (3.38 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-3H]+, Rule of HR True", "138.06671": "Theoretical m/z 138.066181, Mass diff 0.001 (3.83 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-H]+, Rule of HR True", "139.0507": "Theoretical m/z 139.050752, Mass diff 0 (0 ppm), Formula C6H7N2O2", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "142.0657": "Theoretical m/z 142.065674, Mass diff -0.001 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2", "143.07355": "Theoretical m/z 143.073499, Mass diff -0.001 (0 ppm), Formula C10H9N", "144.0448": "Theoretical m/z 144.044387, Mass diff 0 (2.87 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-5H]+, Rule of HR True", "144.06847": "Theoretical m/z 144.068748, Mass diff 0 (0 ppm), Formula C9H8N2", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.0527": "Theoretical m/z 145.052212, Mass diff 0 (3.36 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-4H]+, Rule of HR False", "145.06537": "Theoretical m/z 145.064798, Mass diff 0.001 (3.94 ppm), SMILES O(C=CCC)C=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True", "145.07661": "Theoretical m/z 145.076573, Mass diff -0.001 (0 ppm), Formula C9H9N2", "146.06033": "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-3H]+, Rule of HR True", "146.08401": "Theoretical m/z 146.084398, Mass diff 0 (0 ppm), Formula C9H10N2", "155.04976": "Theoretical m/z 155.04969, Mass diff -0.001 (0 ppm), Formula C11H7O", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "156.06877": "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2", "157.0614": "Theoretical m/z 157.061317, Mass diff -0.001 (0 ppm), Formula C6H9N2O3", "157.0762": "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2", "158.06033": "Theoretical m/z 158.060037, Mass diff 0 (1.85 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-3H]+, Rule of HR True", "158.08434": "Theoretical m/z 158.084398, Mass diff 0 (0 ppm), Formula C10H10N2", "159.06828": "Theoretical m/z 159.067862, Mass diff 0 (2.63 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-2H]+, Rule of HR False", "159.09198": "Theoretical m/z 159.092223, Mass diff 0 (0 ppm), Formula C10H11N2", "160.07613": "Theoretical m/z 160.075687, Mass diff 0 (2.77 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-H]+, Rule of HR True", "169.07677": "Theoretical m/z 169.076573, Mass diff -0.001 (0 ppm), Formula C11H9N2", "170.06049": "Theoretical m/z 170.060042, Mass diff 0 (2.63 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-5H]+, Rule of HR True", "171.05582": "Theoretical m/z 171.055292, Mass diff 0.001 (3.09 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-3H]+, Rule of HR True", "171.09184": "Theoretical m/z 171.092223, Mass diff 0 (0 ppm), Formula C11H11N2", "172.07626": "Theoretical m/z 172.075693, Mass diff 0.001 (3.3 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-3H]+, Rule of HR True", "172.08717": "Theoretical m/z 172.087472, Mass diff 0 (0 ppm), Formula C10H10N3", "173.07166": "Theoretical m/z 173.070942, Mass diff 0.001 (4.15 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-H]+, Rule of HR True", "174.07939": "Theoretical m/z 174.078767, Mass diff 0.001 (3.58 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O]+, Rule of HR False", "174.10281": "Theoretical m/z 174.103122, Mass diff 0 (0 ppm), Formula C10H12N3", "183.0555": "Theoretical m/z 183.055282, Mass diff 0 (1.19 ppm), SMILES N=CC(=COC=1C=CC=CC1)C(=N)C, Annotation [C11H12N2O-5H]+, Rule of HR True", "185.0714": "Theoretical m/z 185.070932, Mass diff 0 (2.53 ppm), SMILES N=1NC(OC=2C=CC=CC2)=C(C1C)C, Annotation [C11H12N2O-3H]+, Rule of HR True", "186.05576": "Theoretical m/z 186.054961, Mass diff 0.001 (4.29 ppm), SMILES ON=CC(=COC=1C=CC=CC1)CC, Annotation [C11H13NO2-5H]+, Rule of HR True", "186.10275": "Theoretical m/z 186.103122, Mass diff 0 (0 ppm), Formula C11H12N3", "187.08711": "Theoretical m/z 187.086582, Mass diff 0.001 (2.82 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O-H]+, Rule of HR True", "188.08208": "Theoretical m/z 188.081842, Mass diff 0 (1.27 ppm), SMILES N=CC=C(OC=1C=CC=CC1)N(N)C, Annotation [C10H13N3O-3H]+, Rule of HR True", "188.09454": "Theoretical m/z 188.094407, Mass diff 0 (0.71 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O]+, Rule of HR False", "189.10245": "Theoretical m/z 189.102232, Mass diff 0 (1.15 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O+H]+, Rule of HR True", "197.0715": "Theoretical m/z 197.071488, Mass diff -0.001 (0 ppm), Formula C12H9N2O", "199.08707": "Theoretical m/z 199.086593, Mass diff 0 (2.4 ppm), SMILES N=CC(=C(OC=1C=CC=CC1)NC)CC, Annotation [C12H16N2O-5H]+, Rule of HR True", "200.08215": "Theoretical m/z 200.081836, Mass diff 0 (1.57 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O-H]+, Rule of HR True", "201.10309": "Theoretical m/z 201.102237, Mass diff 0.001 (4.24 ppm), SMILES N1=C(C(=C(OC=2C=CC=CC2)N1C)C)C, Annotation [C12H14N2O-H]+, Rule of HR True", "202.09793": "Theoretical m/z 202.097486, Mass diff 0 (2.19 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O+H]+, Rule of HR True", "214.09836": "Theoretical m/z 214.097492, Mass diff 0.001 (4.05 ppm), SMILES N=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O-H]+, Rule of HR True", "230.09335": "Theoretical m/z 230.092395, Mass diff 0.001 (4.15 ppm), SMILES ON=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O2-H]+, Rule of HR True", "366.14682": "Theoretical m/z 366.145381, Mass diff -0.002 (0 ppm), Formula C20H20N3O4"}, "num_peaks": "90", "compound_name": "Fenpyroximate", "retention_time": 7.825895, "precursor_mz": 422.2081, "collision_energy": "", "peaks_json": [[91.04206, 117996.0], [91.05465, 106024.0], [92.0498, 87696.0], [93.05774, 260654.0], [94.04169, 108699.0], [95.04953, 62385.0], [95.06073, 350683.0], [96.06861, 923552.0], [104.04984, 232471.0], [106.06546, 218843.0], [107.02439, 77423.0], [107.04966, 430579.0], [109.04004, 148437.0], [110.0716, 266167.0], [111.05566, 267693.0], [112.06348, 143921.0], [113.07121, 165810.0], [117.05774, 475621.0], [118.06553, 207059.0], [121.0638, 98676.0], [121.07632, 211577.0], [122.07175, 1015735.0], [123.05569, 588803.0], [124.05084, 136544.0], [129.05762, 234973.0], [130.06567, 646047.0], [131.06102, 64470.0], [131.07352, 162979.0], [132.04504, 124496.0], [132.06866, 204911.0], [135.04469, 1656891.0], [136.05099, 82782.0], [137.05911, 95506.0], [138.06671, 5569473.0], [139.0507, 103856.0], [141.05769, 86459.0], [142.05298, 63910.0], [142.0657, 196862.0], [143.06068, 233150.0], [143.07355, 214610.0], [144.0448, 925002.0], [144.06847, 64229.0], [144.08099, 258802.0], [145.0527, 116335.0], [145.06537, 86828.0], [145.07661, 796518.0], [146.06033, 143788.0], [146.08401, 227348.0], [155.04976, 327910.0], [155.06065, 279544.0], [156.06877, 75745.0], [157.05295, 67758.0], [157.0614, 631707.0], [157.0762, 440265.0], [158.06033, 63862.0], [158.08434, 1135306.0], [159.06828, 1092296.0], [159.09198, 191557.0], [160.07613, 68662.0], [169.07677, 248853.0], [170.06049, 475510.0], [170.0843, 65958.0], [171.05582, 124587.0], [171.09184, 186652.0], [172.07626, 63322.0], [172.08717, 90299.0], [173.07166, 613565.0], [174.07939, 186701.0], [174.10281, 124566.0], [183.0555, 60224.0], [185.0714, 282332.0], [186.05576, 83272.0], [186.10275, 837404.0], [187.08711, 307005.0], [187.11115, 179545.0], [188.08208, 68182.0], [188.09454, 56664.0], [189.10245, 172485.0], [197.0715, 161124.0], [198.07919, 265419.0], [199.07426, 148687.0], [199.08707, 368116.0], [200.08215, 638373.0], [201.10309, 239504.0], [202.09793, 790032.0], [214.09836, 4878472.0], [215.10576, 1548726.0], [230.09335, 285190.0], [231.10078, 772223.0], [366.14682, 271014.0]]}, {"scannumber": "1609", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H6N3OF3", "inchikey": "RLQJEEJISHYWON-UHFFFAOYSA-N", "inchi": "", "smiles": "N#CCN=C(c1cnccc1C(F)(F)F)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"98.04052": "Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN", "101.01998": "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2", "126.03515": "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO", "128.0309": "Theoretical m/z 128.030628, Mass diff 0 (2.13 ppm), SMILES FC(F)C=1C=CN=CC1, Annotation [C6H5F2N-H]+, Rule of HR True", "135.03584": "Theoretical m/z 135.035851, Mass diff -0.001 (0 ppm), Formula C7H4FN2", "140.03102": "Theoretical m/z 140.030633, Mass diff 0 (2.76 ppm), SMILES FC(F)C=1C=CN=CC1C, Annotation [C7H7F2N-3H]+, Rule of HR True", "144.02579": "Theoretical m/z 144.026095, Mass diff 0 (0 ppm), Formula C6H4F2NO", "146.02148": "Theoretical m/z 146.021213, Mass diff 0 (1.83 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N-H]+, Rule of HR True", "148.03722": "Theoretical m/z 148.036863, Mass diff 0 (2.41 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N+H]+, Rule of HR True", "153.04604": "Theoretical m/z 153.046416, Mass diff 0 (0 ppm), Formula C7H6FN2O", "155.04199": "Theoretical m/z 155.041538, Mass diff 0 (2.92 ppm), SMILES FC(F)C=1C=CN=CC1C=N, Annotation [C7H6F2N2-H]+, Rule of HR True", "156.02586": "Theoretical m/z 156.025552, Mass diff 0 (1.97 ppm), SMILES FC(F)C=1C=CN=CC1CO, Annotation [C7H7F2NO-3H]+, Rule of HR True", "164.03217": "Theoretical m/z 164.032323, Mass diff 0 (0 ppm), Formula C6H5F3NO", "174.01654": "Theoretical m/z 174.016673, Mass diff 0 (0 ppm), Formula C7H3F3NO", "175.0481": "Theoretical m/z 175.047758, Mass diff 0 (1.95 ppm), SMILES FC(F)(F)C=1C=CN=CC1C=N, Annotation [C7H5F3N2+H]+, Rule of HR True", "176.0318": "Theoretical m/z 176.031772, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C=1C=CN=CC1CO, Annotation [C7H6F3NO-H]+, Rule of HR True", "183.0369": "Theoretical m/z 183.036447, Mass diff 0 (2.48 ppm), SMILES FC(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H8F2N2O-3H]+, Rule of HR True", "203.04269": "Theoretical m/z 203.042667, Mass diff 0 (0.11 ppm), SMILES FC(F)(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H7F3N2O-H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Flonicamid", "retention_time": 1.603478, "precursor_mz": 230.054, "collision_energy": "", "peaks_json": [[98.04052, 1513015.0], [101.01998, 130358.0], [126.03515, 270418.0], [128.0309, 1130827.0], [129.03873, 894240.0], [134.04785, 187862.0], [135.03584, 106359.0], [136.04333, 85854.0], [140.03102, 72212.0], [144.02579, 576288.0], [146.02148, 1739781.0], [147.02966, 723489.0], [148.03722, 5717933.0], [153.04604, 178370.0], [155.04199, 750642.0], [156.02586, 62411.0], [164.03217, 431199.0], [174.01654, 1374723.0], [175.0481, 152887.0], [176.0318, 1685318.0], [183.0369, 1014810.0], [203.04269, 761411.0]]}, {"scannumber": "7721", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H16N4O5ClF", "inchikey": "UFEODZBUAFNAEU-UHFFFAOYSA-N", "inchi": "", "smiles": "CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"90.03426": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "93.0339": "Theoretical m/z 93.033489, Mass diff 0 (4.42 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "106.02911": "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO", "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "118.05279": "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2", "119.03689": "Theoretical m/z 119.036566, Mass diff 0 (2.72 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-2H]+, Rule of HR False", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "122.04026": "Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN", "129.01041": "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC=1C=CC=CC1O, Annotation [C6H5ClO+H]+, Rule of HR True", "129.04503": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "130.02905": "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES N(=C)COC=1C=CC=CC1, Annotation [C8H9NO-5H]+, Rule of HR True", "130.04021": "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3", "132.04463": "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True", "134.04034": "Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN", "138.011": "Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1OC, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00627": "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2", "144.03229": "Theoretical m/z 144.031811, Mass diff 0 (3.33 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-4H]+, Rule of HR False", "145.04005": "Theoretical m/z 145.039636, Mass diff 0 (2.85 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-3H]+, Rule of HR True", "150.03526": "Theoretical m/z 150.034967, Mass diff 0 (1.95 ppm), SMILES FCC(=N)OC=1C=CC=CC1, Annotation [C8H8FNO-3H]+, Rule of HR True", "151.00616": "Theoretical m/z 151.006301, Mass diff 0 (0 ppm), Formula C7H4ClN2", "154.04019": "Theoretical m/z 154.040522, Mass diff 0 (0 ppm), Formula C9H4N3", "157.04028": "Theoretical m/z 157.039641, Mass diff 0.001 (4.07 ppm), SMILES N=CC(=NOC)C=1C=CC=CC1, Annotation [C9H10N2O-5H]+, Rule of HR True", "159.036": "Theoretical m/z 159.035851, Mass diff -0.001 (0 ppm), Formula C9H4FN2", "160.02722": "Theoretical m/z 160.027765, Mass diff 0 (0 ppm), Formula C5H7ClN3O", "161.03488": "Theoretical m/z 161.035102, Mass diff 0 (0 ppm), Formula C8H5N2O2", "162.03548": "Theoretical m/z 162.034967, Mass diff 0.001 (3.17 ppm), SMILES FC=C(N=C)OC=1C=CC=CC1, Annotation [C9H8FNO-3H]+, Rule of HR True", "162.04268": "Theoretical m/z 162.043415, Mass diff 0 (0 ppm), Formula C5H9ClN3O", "162.0554": "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES OCC(=NOC)C=1C=CC=CC1, Annotation [C9H11NO2-3H]+, Rule of HR True", "163.00633": "Theoretical m/z 163.006301, Mass diff -0.001 (0 ppm), Formula C8H4ClN2", "163.05046": "Theoretical m/z 163.050752, Mass diff 0 (0 ppm), Formula C8H7N2O2", "164.03441": "Theoretical m/z 164.034768, Mass diff 0 (0 ppm), Formula C8H6NO3", "168.00159": "Theoretical m/z 168.00163, Mass diff -0.001 (0 ppm), Formula C8H4ClFN", "170.03549": "Theoretical m/z 170.035437, Mass diff -0.001 (0 ppm), Formula C9H4N3O", "175.03069": "Theoretical m/z 175.030211, Mass diff 0 (2.73 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-5H]+, Rule of HR True", "176.0387": "Theoretical m/z 176.038037, Mass diff 0.001 (3.77 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-4H]+, Rule of HR False", "178.02998": "Theoretical m/z 178.030432, Mass diff 0 (0 ppm), Formula C9H5FNO2", "179.00104": "Theoretical m/z 179.001215, Mass diff 0 (0 ppm), Formula C8H4ClN2O", "183.99632": "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES FC=C(OC=1C=CC=CC1Cl)N, Annotation [C8H7ClFNO-3H]+, Rule of HR True", "188.03847": "Theoretical m/z 188.038046, Mass diff 0 (2.25 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-2H]+, Rule of HR False", "189.04591": "Theoretical m/z 189.045871, Mass diff 0 (0.2 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-H]+, Rule of HR True", "191.02574": "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO", "202.04166": "Theoretical m/z 202.042352, Mass diff 0 (0 ppm), Formula C12H9ClN", "205.04123": "Theoretical m/z 205.040775, Mass diff 0 (2.22 ppm), SMILES FC=1C(O)=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O2-H]+, Rule of HR True", "205.06093": "Theoretical m/z 205.060764, Mass diff 0 (0.81 ppm), SMILES ON=C(C1=NOCCO1)C=2C=CC=CC2, Annotation [C10H10N2O3-H]+, Rule of HR True", "214.00674": "Theoretical m/z 214.006565, Mass diff 0 (0.82 ppm), SMILES FC(=COC=1C=CC=CC1Cl)C(=N)O, Annotation [C9H7ClFNO2-H]+, Rule of HR True", "214.0412": "Theoretical m/z 214.041665, Mass diff 0 (0 ppm), Formula C11H5FN3O", "216.05721": "Theoretical m/z 216.058002, Mass diff 0 (0 ppm), Formula C13H11ClN", "218.03612": "Theoretical m/z 218.03658, Mass diff 0 (0 ppm), Formula C10H5FN3O2", "223.00748": "Theoretical m/z 223.0069, Mass diff 0.001 (2.6 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2Cl, Annotation [C10H6ClFN2O-H]+, Rule of HR True", "223.9912": "Theoretical m/z 223.990905, Mass diff 0 (1.32 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)CO, Annotation [C10H9ClFNO2-5H]+, Rule of HR True", "225.05933": "Theoretical m/z 225.059479, Mass diff 0 (0 ppm), Formula C11H11ClFN2", "228.04449": "Theoretical m/z 228.044939, Mass diff 0 (0 ppm), Formula C16H6NO", "229.02827": "Theoretical m/z 229.028206, Mass diff 0 (0.28 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-8H]+, Rule of HR False", "230.03622": "Theoretical m/z 230.036031, Mass diff 0 (0.82 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-7H]+, Rule of HR True", "240.04454": "Theoretical m/z 240.044939, Mass diff 0 (0 ppm), Formula C17H6NO", "241.05283": "Theoretical m/z 241.053251, Mass diff 0 (0 ppm), Formula C14H10ClN2", "244.05261": "Theoretical m/z 244.051675, Mass diff 0.001 (3.83 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C=NOC, Annotation [C12H10FN3O2-3H]+, Rule of HR True", "246.0312": "Theoretical m/z 246.030949, Mass diff 0 (1.02 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C(=N)O, Annotation [C11H12FN3O3-7H]+, Rule of HR True", "251.06181": "Theoretical m/z 251.062066, Mass diff 0 (0 ppm), Formula C15H8FN2O", "252.06947": "Theoretical m/z 252.070378, Mass diff 0 (0 ppm), Formula C12H12ClFN3", "255.03178": "Theoretical m/z 255.032516, Mass diff 0 (0 ppm), Formula C14H8ClN2O", "257.04721": "Theoretical m/z 257.046941, Mass diff 0 (1.05 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C12H13FN4O2-7H]+, Rule of HR True", "266.01273": "Theoretical m/z 266.013257, Mass diff 0 (0 ppm), Formula C11H6ClFN3O2", "274.06223": "Theoretical m/z 274.06225, Mass diff 0 (0.07 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C(=NOC)CO, Annotation [C13H12FN3O3-3H]+, Rule of HR True", "277.06509": "Theoretical m/z 277.065627, Mass diff 0 (0 ppm), Formula C13H11ClFN4", "278.07285": "Theoretical m/z 278.073652, Mass diff 0 (0 ppm), Formula C18H13ClN", "279.05734": "Theoretical m/z 279.056421, Mass diff 0.001 (3.29 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-3H]+, Rule of HR True", "280.06467": "Theoretical m/z 280.064246, Mass diff 0 (1.52 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-2H]+, Rule of HR False", "304.0531": "Theoretical m/z 304.053516, Mass diff 0 (1.37 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2-H]+, Rule of HR True", "306.0679": "Theoretical m/z 306.069166, Mass diff 0.001 (4.14 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2+H]+, Rule of HR True", "313.04251": "Theoretical m/z 313.04316, Mass diff 0 (0 ppm), Formula C18H11ClFO2", "315.03339": "Theoretical m/z 315.0331, Mass diff 0 (0.92 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2Cl)OC=3C=CC=CC3, Annotation [C16H10ClFN2O2-H]+, Rule of HR True", "318.06851": "Theoretical m/z 318.068567, Mass diff 0 (0 ppm), Formula C20H13ClNO", "331.0636": "Theoretical m/z 331.064405, Mass diff 0.001 (2.43 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C)OC=3C=CC=CC3Cl, Annotation [C17H12ClFN2O2+H]+, Rule of HR True", "340.02972": "Theoretical m/z 340.028344, Mass diff 0.001 (4.05 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-3H]+, Rule of HR True", "342.04449": "Theoretical m/z 342.043995, Mass diff 0 (1.45 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-H]+, Rule of HR True", "367.03973": "Theoretical m/z 367.03927, Mass diff 0 (1.25 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=N)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O2-3H]+, Rule of HR True", "383.03424": "Theoretical m/z 383.034173, Mass diff 0 (0.17 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=NO)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O3-3H]+, Rule of HR True"}, "num_peaks": "85", "compound_name": "Fluoxastrobin", "retention_time": 7.061409, "precursor_mz": 459.0882, "collision_energy": "", "peaks_json": [[90.03426, 262008.0], [93.0339, 81235.0], [95.04953, 126363.0], [104.04984, 132927.0], [105.04505, 96553.0], [106.02911, 119639.0], [111.04436, 132213.0], [118.05279, 109270.0], [119.03689, 143696.0], [120.04464, 501451.0], [122.04026, 150489.0], [129.01041, 330269.0], [129.04503, 292390.0], [130.02905, 326516.0], [130.04021, 649052.0], [132.04463, 118853.0], [134.04034, 93930.0], [138.011, 2207225.0], [138.99483, 184424.0], [139.00627, 992155.0], [144.03229, 102927.0], [145.04005, 956703.0], [150.03526, 1178492.0], [151.00616, 106379.0], [154.04019, 85122.0], [157.04028, 88434.0], [159.036, 96008.0], [160.02722, 141264.0], [160.04352, 103289.0], [161.03488, 323066.0], [162.03548, 140596.0], [162.04268, 203634.0], [162.0554, 114359.0], [163.00633, 194952.0], [163.05046, 168483.0], [164.03441, 768408.0], [168.00159, 464518.0], [170.03549, 190735.0], [175.03069, 390492.0], [176.0387, 156295.0], [178.02998, 1064297.0], [179.00104, 397625.0], [183.99632, 171687.0], [188.03847, 7591765.0], [188.05785, 92062.0], [189.04591, 91704.0], [190.04181, 129380.0], [191.02574, 180590.0], [202.04166, 121581.0], [205.04123, 347646.0], [205.06093, 241613.0], [214.00674, 231209.0], [214.0412, 97985.0], [216.05721, 78878.0], [218.03612, 98376.0], [223.00748, 102872.0], [223.9912, 115573.0], [225.05933, 90781.0], [228.04449, 112509.0], [229.02827, 136264.0], [230.03622, 724472.0], [240.04454, 142077.0], [241.05283, 128789.0], [244.05261, 88750.0], [246.0312, 274116.0], [251.06181, 83031.0], [252.06947, 77596.0], [255.03178, 103007.0], [257.04721, 91609.0], [266.01273, 226670.0], [274.06223, 117152.0], [277.06509, 115503.0], [278.07285, 221625.0], [279.05734, 137186.0], [280.06467, 243149.0], [304.0531, 127719.0], [306.0679, 3047910.0], [313.04251, 87383.0], [315.03339, 303129.0], [318.06851, 266951.0], [331.0636, 304000.0], [340.02972, 444209.0], [342.04449, 118004.0], [367.03973, 216560.0], [383.03424, 104628.0]]}, {"scannumber": "3979", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H16NO2F3", "inchikey": "PTCGDEVVHUXTMP-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "130.02905": "Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO", "145.02599": "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True", "166.06538": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "173.02094": "Theoretical m/z 173.021424, Mass diff 0 (0 ppm), Formula C8H4F3O", "194.0601": "Theoretical m/z 194.060037, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC(N=CC=2C=CC=CC2)=C1, Annotation [C13H11NO-3H]+, Rule of HR True", "214.06641": "Theoretical m/z 214.066817, Mass diff 0 (0 ppm), Formula C13H9FNO", "222.05511": "Theoretical m/z 222.055503, Mass diff 0 (0 ppm), Formula C14H8NO2", "242.06139": "Theoretical m/z 242.061732, Mass diff 0 (0 ppm), Formula C14H9FNO2", "262.06796": "Theoretical m/z 262.067402, Mass diff 0.001 (2.13 ppm), SMILES FC(F)C=1C=CC=CC1C(O)=NC=2C=CC=C(O)C2, Annotation [C14H11F2NO2-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Flutolanil", "retention_time": 6.193638, "precursor_mz": 324.1214, "collision_energy": "", "peaks_json": [[111.04436, 4020810.0], [121.03985, 3392917.0], [130.02905, 2402830.0], [145.02599, 877135.0], [166.06538, 168609.0], [173.02094, 3306207.0], [194.0601, 203214.0], [214.06641, 383897.0], [222.05511, 217155.0], [242.05533, 161728.0], [242.06139, 15929322.0], [262.06796, 878870.0]]}, {"scannumber": "3970", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H19NO4", "inchikey": "CIEXPHRYOLIQQD-ZDUSSCGKSA-N", "inchi": "", "smiles": "COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.01299": "Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True"}, "num_peaks": "1", "compound_name": "Furalaxyl", "retention_time": 6.193638, "precursor_mz": 302.1392, "collision_energy": "", "peaks_json": [[95.01299, 22120298.0]]}, {"scannumber": "2732", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H14N2OCl2", "inchikey": "PZBPKYOVPCNPJY-AWEZNQCLSA-N", "inchi": "", "smiles": "C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"102.04659": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "109.0761": "Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2", "122.99966": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "141.0703": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "175.03131": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "186.97179": "Theoretical m/z 186.9712, Mass diff 0.001 (3.15 ppm), SMILES ClC1=CC=C(C(Cl)=C1)COC, Annotation [C8H8Cl2O-3H]+, Rule of HR True", "200.98682": "Theoretical m/z 200.986841, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(OC)C, Annotation [C9H10Cl2O-3H]+, Rule of HR True", "255.00883": "Theoretical m/z 255.008655, Mass diff 0 (0.69 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)CN2C=NC=C2, Annotation [C11H10Cl2N2O-H]+, Rule of HR True"}, "num_peaks": "17", "compound_name": "Imazalil", "retention_time": 3.913752, "precursor_mz": 297.0566, "collision_energy": "", "peaks_json": [[102.04659, 83349.0], [109.0761, 370634.0], [122.99966, 169161.0], [129.07021, 173674.0], [137.01562, 175055.0], [138.02319, 151710.0], [141.0703, 676682.0], [149.01559, 103927.0], [150.02344, 201572.0], [158.97626, 8128112.0], [164.03893, 173925.0], [172.99223, 1736974.0], [175.03131, 122074.0], [176.0387, 901695.0], [186.97179, 139839.0], [200.98682, 142186.0], [255.00883, 411510.0]]}, {"scannumber": "2109", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10N5O2Cl", "inchikey": "YWTYJOPNNQFBPC-UHFFFAOYSA-N", "inchi": "", "smiles": "O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"99.05553": "Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O", "105.04505": "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-3H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.06065": "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-H]+, Rule of HR True", "113.00283": "Theoretical m/z 113.002679, Mass diff 0 (1.34 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN]+, Rule of HR False", "119.06059": "Theoretical m/z 119.060373, Mass diff 0 (1.83 ppm), SMILES N=1C=CC=C(C1)CNC, Annotation [C7H10N2-3H]+, Rule of HR True", "120.05593": "Theoretical m/z 120.056172, Mass diff 0 (0 ppm), Formula C6H6N3", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True", "127.01869": "Theoretical m/z 127.018327, Mass diff 0 (2.86 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN]+, Rule of HR False", "128.02625": "Theoretical m/z 128.026152, Mass diff 0 (0.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN+H]+, Rule of HR True", "131.06062": "Theoretical m/z 131.060378, Mass diff 0 (1.85 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-5H]+, Rule of HR True", "132.05562": "Theoretical m/z 132.056172, Mass diff 0 (0 ppm), Formula C7H6N3", "133.076": "Theoretical m/z 133.076028, Mass diff 0 (0.21 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-3H]+, Rule of HR True", "134.07159": "Theoretical m/z 134.071822, Mass diff 0 (0 ppm), Formula C7H8N3", "141.02173": "Theoretical m/z 141.021396, Mass diff 0 (2.37 ppm), SMILES ClC1=NC=C(C=C1)CN, Annotation [C6H7ClN2-H]+, Rule of HR True", "146.0717": "Theoretical m/z 146.071273, Mass diff 0 (2.92 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-5H]+, Rule of HR True", "147.06651": "Theoretical m/z 147.067071, Mass diff 0 (0 ppm), Formula C7H7N4", "148.08702": "Theoretical m/z 148.086923, Mass diff 0 (0.66 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-3H]+, Rule of HR True", "158.07153": "Theoretical m/z 158.071267, Mass diff 0 (1.66 ppm), SMILES N=1C=CC=C(C1)CN2C=NCC2, Annotation [C9H11N3-3H]+, Rule of HR True", "159.06667": "Theoretical m/z 159.067071, Mass diff 0 (0 ppm), Formula C8H7N4", "166.01717": "Theoretical m/z 166.016656, Mass diff 0.001 (3.09 ppm), SMILES ClC1=NC=C(C=C1)CNC=N, Annotation [C7H8ClN3-3H]+, Rule of HR True", "167.03738": "Theoretical m/z 167.037057, Mass diff 0 (1.93 ppm), SMILES ClC1=NC=C(C=C1)CNCC, Annotation [C8H11ClN2-3H]+, Rule of HR True", "173.08266": "Theoretical m/z 173.082177, Mass diff 0 (2.79 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-3H]+, Rule of HR True", "175.09782": "Theoretical m/z 175.097828, Mass diff 0 (0.04 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-H]+, Rule of HR True", "180.03256": "Theoretical m/z 180.032297, Mass diff 0 (1.46 ppm), SMILES ClC1=NC=C(C=C1)CN(C=N)C, Annotation [C8H10ClN3-3H]+, Rule of HR True", "181.02791": "Theoretical m/z 181.027551, Mass diff 0 (1.98 ppm), SMILES ClC1=NC=C(C=C1)CNC(=N)N, Annotation [C7H9ClN4-3H]+, Rule of HR True", "191.09306": "Theoretical m/z 191.093286, Mass diff 0 (0 ppm), Formula C9H11N4O", "194.04849": "Theoretical m/z 194.047947, Mass diff 0.001 (2.8 ppm), SMILES ClC1=NC=C(C=C1)CN2C=NCC2, Annotation [C9H10ClN3-H]+, Rule of HR True", "209.05885": "Theoretical m/z 209.058857, Mass diff 0 (0.03 ppm), SMILES ClC1=NC=C(C=C1)CN2C(=NCC2)N, Annotation [C9H11ClN4-H]+, Rule of HR True"}, "num_peaks": "36", "compound_name": "Imidacloprid", "retention_time": 3.079668, "precursor_mz": 256.0602, "collision_energy": "", "peaks_json": [[99.05553, 45726.0], [105.04505, 49039.0], [106.06546, 54345.0], [107.06065, 64812.0], [113.00283, 42520.0], [119.04804, 44604.0], [119.06059, 69901.0], [120.05593, 48869.0], [126.01085, 269914.0], [127.01869, 53555.0], [128.02625, 263416.0], [131.06062, 65155.0], [132.05562, 39478.0], [133.06364, 158210.0], [133.076, 126641.0], [134.07159, 138270.0], [141.02173, 133666.0], [146.05891, 66316.0], [146.0717, 317182.0], [147.06651, 418911.0], [148.08702, 165957.0], [158.07153, 211685.0], [159.06667, 39062.0], [159.07906, 265140.0], [166.01717, 43422.0], [167.03738, 137027.0], [173.08266, 507123.0], [174.09048, 481291.0], [175.09782, 2784924.0], [180.03256, 49532.0], [181.02791, 160573.0], [191.09306, 100802.0], [194.04849, 73037.0], [208.05171, 91411.0], [209.05724, 1316587.0], [209.05885, 3531093.0]]}, {"scannumber": "7168", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22NO4Cl", "inchikey": "KWLVWJPJKJMCSH-JOCHJYFZSA-N", "inchi": "", "smiles": "C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"204.10207": "Theoretical m/z 204.101911, Mass diff 0 (0.78 ppm), SMILES C#CCOC1=CC=C(C=C1)CCN=CO, Annotation [C12H13NO2+H]+, Rule of HR True", "328.11053": "Theoretical m/z 328.109877, Mass diff 0.001 (1.99 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C=C2, Annotation [C19H18ClNO2+H]+, Rule of HR True", "356.10495": "Theoretical m/z 356.104786, Mass diff 0 (0.46 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C20H20ClNO3-H]+, Rule of HR True", "412.13226": "Theoretical m/z 412.131025, Mass diff 0.001 (3 ppm), SMILES ClC1=CC=C(C=C1)C(OCC#C)C(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C23H22ClNO4+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Mandipropamid", "retention_time": 6.964275, "precursor_mz": 412.1314, "collision_energy": "", "peaks_json": [[204.10207, 530532.0], [328.11053, 16472820.0], [356.10495, 7175862.0], [412.04471, 215694.0], [412.13226, 2828841.0]]}, {"scannumber": "7089", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H13N3", "inchikey": "CIFWZNRJIBNXRE-UHFFFAOYSA-N", "inchi": "", "smiles": "CC#Cc1nc(Nc2ccccc2)nc(c1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=C(C#CC)C=C, Annotation [C6H7N-3H]+, Rule of HR True", "91.04182": "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False", "91.05441": "Theoretical m/z 91.054223, Mass diff 0 (2.05 ppm), SMILES C(#CCC=CC)C, Annotation [C7H10-3H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-3H]+, Rule of HR True", "105.04505": "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True", "105.05748": "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-2H]+, Rule of HR False", "106.06546": "Theoretical m/z 106.065128, Mass diff 0 (3.13 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-H]+, Rule of HR True", "107.06065": "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True", "107.07314": "Theoretical m/z 107.072953, Mass diff 0 (1.75 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N]+, Rule of HR False", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.0497": "Theoretical m/z 116.049476, Mass diff 0 (1.93 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-5H]+, Rule of HR True", "117.0574": "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-4H]+, Rule of HR False", "118.05279": "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2]+, Rule of HR False", "118.06553": "Theoretical m/z 118.065126, Mass diff 0 (3.42 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-3H]+, Rule of HR True", "119.06059": "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2+H]+, Rule of HR True", "121.07632": "Theoretical m/z 121.076025, Mass diff 0 (2.44 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2+H]+, Rule of HR True", "128.04958": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.04503": "Theoretical m/z 129.044723, Mass diff 0 (2.38 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-5H]+, Rule of HR True", "129.05762": "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "130.04021": "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES C(#CC)C1=NC(=NC=C1)N, Annotation [C7H7N3-3H]+, Rule of HR True", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.06062": "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES C(#CC)C1=NC=NC(=C1)C, Annotation [C8H8N2-H]+, Rule of HR True", "139.05466": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.0497": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "142.06525": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True", "143.07307": "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N", "146.0717": "Theoretical m/z 146.071277, Mass diff 0 (2.89 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)N, Annotation [C8H9N3-H]+, Rule of HR True", "153.06992": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "154.06532": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06065": "Theoretical m/z 155.060373, Mass diff 0 (1.79 ppm), SMILES C#CC=NCNC=1C=CC=CC1, Annotation [C10H10N2-3H]+, Rule of HR True", "156.06825": "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False", "156.08081": "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N", "157.0762": "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True", "158.08434": "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False", "159.09198": "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True", "166.06538": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "167.06058": "Theoretical m/z 167.060378, Mass diff 0 (1.21 ppm), SMILES C#CC(=NCNC=1C=CC=CC1)C, Annotation [C11H12N2-5H]+, Rule of HR True", "168.06824": "Theoretical m/z 168.068203, Mass diff 0 (0.22 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-4H]+, Rule of HR False", "168.08109": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "169.07619": "Theoretical m/z 169.076028, Mass diff 0 (0.96 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-3H]+, Rule of HR True", "170.0968": "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N", "178.06569": "Theoretical m/z 178.065674, Mass diff -0.001 (0 ppm), Formula C13H8N", "179.06082": "Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2", "180.08119": "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N", "181.07629": "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2", "182.08427": "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-4H]+, Rule of HR False", "182.09682": "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N", "183.09206": "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-3H]+, Rule of HR True", "184.08746": "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True", "184.09952": "Theoretical m/z 184.099493, Mass diff 0 (0.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-2H]+, Rule of HR False", "190.06572": "Theoretical m/z 190.065674, Mass diff -0.001 (0 ppm), Formula C14H8N", "191.06046": "Theoretical m/z 191.060923, Mass diff 0 (0 ppm), Formula C13H7N2", "193.07642": "Theoretical m/z 193.076018, Mass diff 0 (2.08 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-5H]+, Rule of HR True", "194.0717": "Theoretical m/z 194.071277, Mass diff 0 (2.18 ppm), SMILES C#CC1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C12H9N3-H]+, Rule of HR True", "195.09225": "Theoretical m/z 195.091668, Mass diff 0.001 (2.98 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-3H]+, Rule of HR True", "197.10789": "Theoretical m/z 197.107319, Mass diff 0.001 (2.9 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-H]+, Rule of HR True", "205.07669": "Theoretical m/z 205.076573, Mass diff -0.001 (0 ppm), Formula C14H9N2", "207.0918": "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2", "208.08714": "Theoretical m/z 208.086918, Mass diff 0 (1.07 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C13H11N3-H]+, Rule of HR True", "222.10307": "Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3", "224.119": "Theoretical m/z 224.118223, Mass diff 0.001 (3.47 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)NC=2C=CC=CC2, Annotation [C14H13N3+H]+, Rule of HR True"}, "num_peaks": "102", "compound_name": "Mepanipyrim", "retention_time": 6.936112, "precursor_mz": 224.1185, "collision_energy": "", "peaks_json": [[89.03882, 517274.0], [90.03403, 2492239.0], [91.04182, 279822.0], [91.05441, 689902.0], [92.0498, 1156467.0], [93.0575, 1581720.0], [94.04169, 907699.0], [94.06544, 4247548.0], [95.04928, 7648441.0], [96.04461, 836099.0], [104.04984, 9863130.0], [105.04505, 4799141.0], [105.05748, 280682.0], [106.05285, 481449.0], [106.06546, 21345988.0], [107.06065, 1636304.0], [107.07314, 792818.0], [115.05464, 3041902.0], [116.0497, 1214108.0], [117.0574, 623912.0], [118.05279, 352181.0], [118.06553, 2089902.0], [119.06059, 6016274.0], [121.07632, 4716914.0], [122.06017, 546355.0], [124.07606, 570495.0], [128.04958, 351035.0], [128.06239, 268794.0], [129.04503, 342815.0], [129.05762, 223642.0], [129.07021, 809903.0], [130.04021, 505143.0], [130.05293, 226615.0], [130.06528, 631733.0], [131.06062, 6745162.0], [132.06825, 1922003.0], [139.05466, 759207.0], [139.08679, 888214.0], [140.0497, 2660486.0], [141.05769, 432867.0], [142.06525, 4535240.0], [143.06068, 6551342.0], [143.07307, 827696.0], [146.06033, 239932.0], [146.0717, 582762.0], [147.07945, 1981982.0], [149.07127, 472905.0], [152.06248, 907036.0], [153.06992, 747588.0], [154.06532, 634466.0], [155.06065, 477098.0], [156.06825, 343240.0], [156.08081, 938982.0], [157.0762, 689823.0], [157.08888, 215289.0], [158.08434, 241364.0], [159.09198, 967686.0], [160.07613, 1334605.0], [165.05745, 274138.0], [166.06538, 1659086.0], [167.06058, 783829.0], [167.07332, 1978108.0], [168.06824, 5290008.0], [168.08109, 220063.0], [169.06438, 286507.0], [169.07619, 592750.0], [170.0968, 225887.0], [178.06569, 490619.0], [179.06082, 272597.0], [179.07304, 1573880.0], [180.08119, 4503916.0], [181.07629, 4276790.0], [181.08871, 558180.0], [182.08427, 8178091.0], [182.09682, 299282.0], [183.07944, 1118528.0], [183.09206, 3652070.0], [184.08746, 3084619.0], [184.09952, 366883.0], [185.0714, 378043.0], [190.06572, 671329.0], [191.06046, 256444.0], [191.07323, 287427.0], [192.06876, 5238670.0], [193.07642, 340761.0], [194.0717, 335171.0], [194.08405, 455850.0], [195.09225, 1664615.0], [196.0995, 1003846.0], [197.09528, 319437.0], [197.10789, 734438.0], [205.07669, 7605397.0], [206.08452, 12079029.0], [207.0798, 627312.0], [207.0918, 5892684.0], [208.08714, 6327165.0], [208.09923, 895713.0], [209.09537, 7619410.0], [221.09558, 532629.0], [222.10307, 5281894.0], [223.11121, 2054946.0], [224.119, 13923746.0]]}, {"scannumber": "1471", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C7H14N4O3", "inchikey": "YKBZOVFACRVRJN-ZCFIWIBFSA-N", "inchi": "", "smiles": "CN=C(NN(=O)=O)NCC1COCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"100.0872": "Theoretical m/z 100.086925, Mass diff 0 (2.75 ppm), SMILES N(=C(N)NCC)C, Annotation [C4H11N3-H]+, Rule of HR True", "112.08705": "Theoretical m/z 112.086923, Mass diff 0 (1.13 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-3H]+, Rule of HR True", "114.10273": "Theoretical m/z 114.102573, Mass diff 0 (1.38 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-H]+, Rule of HR True", "128.11842": "Theoretical m/z 128.118229, Mass diff 0 (1.49 ppm), SMILES N(=C(N)NCCCC)C, Annotation [C6H15N3-H]+, Rule of HR True", "203.11415": "Theoretical m/z 203.113859, Mass diff 0 (1.43 ppm), SMILES O=N(=O)NC(=NC)NCC1COCC1, Annotation [C7H14N4O3+H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Dinotefuran", "retention_time": 1.502809, "precursor_mz": 203.1141, "collision_energy": "", "peaks_json": [[87.07939, 212770.0], [100.0872, 147065.0], [101.09495, 14292.0], [112.08705, 103076.0], [113.09509, 522233.0], [114.10273, 536607.0], [127.11057, 50518.0], [128.11842, 69200.0], [129.08989, 1106553.0], [129.12611, 128089.0], [157.12112, 345152.0], [173.11627, 46987.0], [203.11415, 399504.0]]}, {"scannumber": "8648", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H16N4O2F6", "inchikey": "MIFOMMKAVSCNKQ-UHFFFAOYSA-N", "inchi": "", "smiles": "N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "110.06045": "Theoretical m/z 110.060041, Mass diff 0 (3.71 ppm), SMILES OC1=CC=C(N)C=C1, Annotation [C6H7NO+H]+, Rule of HR True", "116.0497": "Theoretical m/z 116.049472, Mass diff 0 (1.96 ppm), SMILES N#CC1=CC=C(C=C1)C, Annotation [C8H7N-H]+, Rule of HR True", "128.04958": "Theoretical m/z 128.049478, Mass diff 0 (0.8 ppm), SMILES N#CC1=CC=C(C=C1)CC, Annotation [C9H9N-3H]+, Rule of HR True", "159.04192": "Theoretical m/z 159.041614, Mass diff 0 (1.92 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C, Annotation [C8H7F3-H]+, Rule of HR True", "171.04201": "Theoretical m/z 171.04162, Mass diff 0 (2.28 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)CC, Annotation [C9H9F3-3H]+, Rule of HR True", "174.05289": "Theoretical m/z 174.052504, Mass diff 0 (2.22 ppm), SMILES FC(F)(F)C=1C=CC=C(C=N)C1, Annotation [C8H6F3N+H]+, Rule of HR True", "176.03242": "Theoretical m/z 176.031772, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-H]+, Rule of HR True", "177.04025": "Theoretical m/z 177.039597, Mass diff 0.001 (3.69 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO]+, Rule of HR False", "178.04784": "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True", "190.065": "Theoretical m/z 190.065515, Mass diff 0 (0 ppm), Formula C6H9F5N", "191.07323": "Theoretical m/z 191.073299, Mass diff 0 (0 ppm), Formula C9H8FN4", "204.02695": "Theoretical m/z 204.027238, Mass diff 0 (0 ppm), Formula C8H5F3NO2", "219.09236": "Theoretical m/z 219.091678, Mass diff 0.001 (3.11 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C=2C=CC=CC2, Annotation [C15H12N2-H]+, Rule of HR True", "220.05638": "Theoretical m/z 220.057395, Mass diff 0 (0 ppm), Formula C12H8F2NO", "221.05324": "Theoretical m/z 221.053236, Mass diff 0 (0.02 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NC(=N)O, Annotation [C8H7F3N2O2+H]+, Rule of HR True", "233.05731": "Theoretical m/z 233.05781, Mass diff 0 (0 ppm), Formula C14H8F3", "238.06659": "Theoretical m/z 238.066817, Mass diff 0 (0 ppm), Formula C15H9FNO", "240.06252": "Theoretical m/z 240.063624, Mass diff 0.001 (0 ppm), Formula C12H9F3NO", "245.07082": "Theoretical m/z 245.071329, Mass diff 0 (0 ppm), Formula C8H10F5N2O", "247.06392": "Theoretical m/z 247.063129, Mass diff -0.001 (0 ppm), Formula C11H8FN4O2", "247.06705": "Theoretical m/z 247.067151, Mass diff 0 (0 ppm), Formula C16H8FN2", "260.0687": "Theoretical m/z 260.06817, Mass diff 0.001 (2.04 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)CC=2C=CC=CC2, Annotation [C15H12F3N-3H]+, Rule of HR True", "267.07318": "Theoretical m/z 267.072839, Mass diff 0 (1.28 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)F, Annotation [C16H12F2N2-3H]+, Rule of HR True", "273.06406": "Theoretical m/z 273.065101, Mass diff 0 (0 ppm), Formula C12H9F4N2O", "273.07617": "Theoretical m/z 273.077086, Mass diff 0.001 (3.36 ppm), SMILES N#CC1=CC=C(C=C1)CC=NN=CNC2=CC=C(O)C=C2, Annotation [C16H14N4O-5H]+, Rule of HR True", "287.07932": "Theoretical m/z 287.079059, Mass diff 0 (0.91 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)(F)F, Annotation [C16H11F3N2-H]+, Rule of HR True", "330.08609": "Theoretical m/z 330.084888, Mass diff 0.001 (3.64 ppm), SMILES N#CC1=CC=C(C=C1)CC(=NN=CO)C2=CC=CC(=C2)C(F)(F)F, Annotation [C17H12F3N3O-H]+, Rule of HR True"}, "num_peaks": "33", "compound_name": "Metaflumizone", "retention_time": 7.19479, "precursor_mz": 507.1251, "collision_energy": "", "peaks_json": [[89.03882, 112603.0], [92.0498, 159120.0], [93.0575, 96261.0], [110.06045, 137716.0], [116.0497, 2188022.0], [128.04958, 82526.0], [159.04192, 72170.0], [171.04201, 111513.0], [174.05289, 67561.0], [176.03242, 127986.0], [177.04025, 145377.0], [178.04784, 4081576.0], [190.065, 44917.0], [191.07323, 105042.0], [204.02695, 55744.0], [218.08452, 1276107.0], [219.09236, 53088.0], [220.05638, 42611.0], [221.05324, 329863.0], [233.05731, 59799.0], [238.06659, 64784.0], [240.06252, 447032.0], [245.07082, 222043.0], [247.06392, 273902.0], [247.06705, 1414469.0], [260.0687, 348712.0], [267.07318, 2569566.0], [273.06406, 84541.0], [273.07617, 78440.0], [286.07156, 143270.0], [287.07932, 2154516.0], [288.0871, 575359.0], [330.08609, 207585.0]]}, {"scannumber": "3592", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H21NO4", "inchikey": "ZQEIXNIJLIKNTD-LBPRGKRZSA-N", "inchi": "", "smiles": "COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.06991": "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "117.0574": "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False", "118.06519": "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.081": "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True", "121.08883": "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.0731": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "134.09659": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.08881": "Theoretical m/z 145.088604, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False", "146.09682": "Theoretical m/z 146.096429, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True", "148.11217": "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True", "150.09151": "Theoretical m/z 150.091337, Mass diff 0 (1.15 ppm), SMILES O=CNC=1C(=CC=CC1C)C, Annotation [C9H11NO+H]+, Rule of HR True", "158.0966": "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N", "160.11201": "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N", "162.12798": "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N", "164.10716": "Theoretical m/z 164.106993, Mass diff 0 (1.02 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO+H]+, Rule of HR True", "192.13879": "Theoretical m/z 192.138288, Mass diff 0 (2.61 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True", "220.13348": "Theoretical m/z 220.133213, Mass diff 0 (1.21 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True"}, "num_peaks": "24", "compound_name": "Metalaxyl", "retention_time": 5.550616, "precursor_mz": 280.1547, "collision_energy": "", "peaks_json": [[91.05441, 81742.0], [105.06991, 446715.0], [117.0574, 85397.0], [118.06519, 181419.0], [119.0857, 203031.0], [120.081, 86040.0], [121.08883, 168662.0], [130.06528, 459915.0], [131.0731, 294735.0], [132.08089, 1629425.0], [133.08878, 1053467.0], [134.09659, 2186175.0], [144.08099, 390383.0], [145.08881, 2412390.0], [146.09682, 729220.0], [147.10434, 123350.0], [148.11217, 2255058.0], [150.09151, 223495.0], [158.0966, 105904.0], [160.11201, 8036024.0], [162.12798, 1800051.0], [164.10716, 139534.0], [192.13879, 614235.0], [220.13348, 136200.0]]}, {"scannumber": "4181", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17N4Cl", "inchikey": "HZJKXKUJVSEEFU-HNNXBMFYSA-N", "inchi": "", "smiles": "CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "115.05431": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06212": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "125.01533": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "128.04958": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "150.0106": "Theoretical m/z 150.010502, Mass diff 0 (0.66 ppm), SMILES N#CCC1=CC=C(Cl)C=C1, Annotation [C8H6ClN-H]+, Rule of HR True", "151.03107": "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl", "153.06992": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "164.02652": "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN-H]+, Rule of HR True", "166.04185": "Theoretical m/z 166.041807, Mass diff 0 (0.26 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN+H]+, Rule of HR True", "175.03131": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "178.04208": "Theoretical m/z 178.041797, Mass diff 0 (1.59 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True"}, "num_peaks": "18", "compound_name": "Myclobutanil", "retention_time": 6.259462, "precursor_mz": 289.1221, "collision_energy": "", "peaks_json": [[89.03882, 46919.0], [98.99973, 29039.0], [115.05431, 84807.0], [116.06212, 93918.0], [125.01308, 47666.0], [125.01533, 2894088.0], [128.04958, 45144.0], [130.06528, 66651.0], [137.01562, 42490.0], [149.01559, 47429.0], [150.0106, 90969.0], [151.03107, 531808.0], [153.06992, 32172.0], [164.02652, 222253.0], [166.04185, 38601.0], [168.09337, 31175.0], [175.03131, 41390.0], [178.04208, 93247.0]]}, {"scannumber": "3029", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H18N2O4", "inchikey": "UWVQIROCRJWDKL-UHFFFAOYSA-N", "inchi": "", "smiles": "COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"102.05517": "Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "160.07613": "Theoretical m/z 160.075693, Mass diff 0 (2.73 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True", "192.10234": "Theoretical m/z 192.101902, Mass diff 0 (2.28 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True", "219.11325": "Theoretical m/z 219.112802, Mass diff 0 (2.05 ppm), SMILES O=C(N(NC)C=1C(=CC=CC1C)C)COC, Annotation [C12H18N2O2-3H]+, Rule of HR True", "279.13367": "Theoretical m/z 279.133924, Mass diff 0 (0.91 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC2C)C, Annotation [C14H18N2O4+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Oxadixyl", "retention_time": 4.402048, "precursor_mz": 279.1344, "collision_energy": "", "peaks_json": [[102.05517, 448694.0], [132.08089, 139055.0], [133.08878, 111093.0], [160.07613, 49235.0], [192.10234, 94587.0], [219.11325, 4470994.0], [279.13367, 216370.0]]}, {"scannumber": "7968", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H16N3O2Cl3", "inchikey": "TVLSRXXIMLFWEO-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"265.95453": "Theoretical m/z 265.953693, Mass diff 0.001 (3.15 ppm), SMILES O=CNCCOC=1C(Cl)=CC(Cl)=CC1Cl, Annotation [C9H8Cl3NO2-H]+, Rule of HR True", "308.00125": "Theoretical m/z 308.000629, Mass diff 0.001 (2.02 ppm), SMILES O=CN(CCOC=1C(Cl)=CC(Cl)=CC1Cl)CCC, Annotation [C12H14Cl3NO2-H]+, Rule of HR True", "376.03964": "Theoretical m/z 376.038099, Mass diff 0.002 (4.1 ppm), SMILES O=C(N1C=NC=C1)N(CCOC=2C(Cl)=CC(Cl)=CC2Cl)CCC, Annotation [C15H16Cl3N3O2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Prochloraz", "retention_time": 7.089308, "precursor_mz": 376.0388, "collision_energy": "", "peaks_json": [[265.95453, 2776909.0], [308.00125, 53942956.0], [376.03964, 3704219.0]]}, {"scannumber": "2214", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ISEUFVQQFVOBCY-UHFFFAOYSA-N", "inchi": "", "smiles": "COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3", "97.03974": "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Prometon_1", "retention_time": 3.185351, "precursor_mz": 226.1667, "collision_energy": "", "peaks_json": [[85.05116, 254026.0], [85.07622, 1248785.0], [86.03511, 7693232.0], [96.05572, 2045746.0], [97.03974, 2776563.0], [99.06665, 1175450.0], [100.05066, 9824308.0], [110.04619, 496522.0], [110.0716, 223643.0], [114.06643, 4195590.0], [128.08185, 3094754.0], [138.07761, 783556.0], [142.07253, 19868644.0], [168.0881, 278497.0], [170.10394, 12296676.0], [184.11964, 1858746.0]]}, {"scannumber": "2376", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ISEUFVQQFVOBCY-UHFFFAOYSA-N", "inchi": "", "smiles": "COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3", "97.03974": "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True", "113.0825": "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True", "125.0461": "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1NC(=NCN1)OC, Annotation [C4H8N4O-3H]+, Rule of HR True", "127.09787": "Theoretical m/z 127.097828, Mass diff 0 (0.33 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07755": "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True", "226.16615": "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NC(C)C)NC(=NC(C)C)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Prometon_2", "retention_time": 3.288845, "precursor_mz": 226.1663, "collision_energy": "", "peaks_json": [[85.05116, 203704.0], [85.07622, 1795800.0], [86.03511, 4360152.0], [96.05572, 3992152.0], [97.03974, 3296917.0], [99.06665, 489124.0], [100.05066, 11922340.0], [110.04619, 311190.0], [110.0716, 143123.0], [113.0825, 152844.0], [114.06643, 5615716.0], [125.0461, 170765.0], [127.09787, 169642.0], [128.08185, 4145137.0], [129.0112, 167032.0], [138.07761, 953215.0], [142.07253, 8482599.0], [153.07755, 208846.0], [168.0881, 343548.0], [170.10394, 12923365.0], [184.11964, 137608.0], [226.16615, 243943.0]]}, {"scannumber": "1328", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H11N5O", "inchikey": "QHMTXANCGGJZRX-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=NN=C(N(C1)N=Cc1cccnc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "105.04506": "Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Pymetrozine", "retention_time": 1.373368, "precursor_mz": 218.1044, "collision_energy": "", "peaks_json": [[96.04461, 383408.0], [105.04506, 15166273.0]]}, {"scannumber": "3243", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H15NO2", "inchikey": "YPCALTGLHFLNGA-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccccc1)C1=C(C)OCCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.04928": "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1C=C(C)CCC1, Annotation [C6H10O-3H]+, Rule of HR True", "97.02871": "Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True", "97.06489": "Theoretical m/z 97.064792, Mass diff 0 (1.01 ppm), SMILES O1C(=CCCC1)C, Annotation [C6H10O-H]+, Rule of HR True", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "125.05998": "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2"}, "num_peaks": "8", "compound_name": "Pyracarbolid", "retention_time": 4.72542, "precursor_mz": 218.1182, "collision_energy": "", "peaks_json": [[92.04956, 222486.0], [95.04928, 559755.0], [97.02871, 2882447.0], [97.06489, 514552.0], [105.04477, 279492.0], [107.04936, 2653095.0], [115.03907, 949155.0], [125.05998, 14590636.0]]}, {"scannumber": "3684", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H13N3", "inchikey": "ZLIBICFPKPWGIZ-UHFFFAOYSA-N", "inchi": "", "smiles": "Cc1cc(C)nc(n1)Nc1ccccc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "107.06065": "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.0497": "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N", "117.0574": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "118.05279": "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-2H]+, Rule of HR False", "118.06519": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.06059": "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-H]+, Rule of HR True", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.06062": "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "139.05466": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.0497": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "142.06525": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True", "143.07307": "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N", "154.06532": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "156.06825": "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False", "156.08081": "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N", "158.08434": "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False", "158.0966": "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N", "159.09198": "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True", "166.06538": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "168.06824": "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False", "173.10771": "Theoretical m/z 173.107319, Mass diff 0 (2.26 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-H]+, Rule of HR True", "181.07629": "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2", "182.08427": "Theoretical m/z 182.084398, Mass diff 0 (0 ppm), Formula C12H10N2", "183.09206": "Theoretical m/z 183.092223, Mass diff 0 (0 ppm), Formula C12H11N2", "184.08679": "Theoretical m/z 184.086918, Mass diff 0 (0.69 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True", "198.10313": "Theoretical m/z 198.103122, Mass diff -0.001 (0 ppm), Formula C12H12N3", "200.11862": "Theoretical m/z 200.118223, Mass diff 0 (1.98 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3+H]+, Rule of HR True"}, "num_peaks": "43", "compound_name": "Pyrimethanil", "retention_time": 5.598423, "precursor_mz": 200.1186, "collision_energy": "", "peaks_json": [[91.05441, 269141.0], [92.0498, 1006183.0], [93.0575, 798806.0], [95.04928, 864623.0], [105.04505, 538940.0], [107.06065, 6806452.0], [115.05464, 651194.0], [116.0497, 189558.0], [117.0574, 297627.0], [118.05279, 470418.0], [118.06519, 941436.0], [119.06059, 1862863.0], [125.07124, 2658422.0], [129.07021, 373721.0], [131.06062, 510426.0], [132.08089, 163131.0], [139.05466, 180641.0], [140.0497, 332716.0], [141.05769, 348146.0], [142.06525, 1271766.0], [143.06068, 2584610.0], [143.07307, 643411.0], [154.06532, 150404.0], [155.06065, 150810.0], [156.06825, 358067.0], [156.08081, 843618.0], [158.08434, 235445.0], [158.0966, 250403.0], [159.09198, 1057014.0], [166.06538, 692025.0], [167.07332, 885398.0], [168.06824, 6869380.0], [173.10771, 334158.0], [173.50755, 193551.0], [181.07629, 2021052.0], [182.08163, 471666.0], [182.08427, 7602030.0], [183.09206, 8147444.0], [184.08679, 232595.0], [185.09505, 609372.0], [198.10313, 499158.0], [199.11044, 154902.0], [200.11862, 13352280.0]]}, {"scannumber": "10159", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H19NO3", "inchikey": "NHDHVHZZCFYRSB-INIZCTEOSA-N", "inchi": "", "smiles": "CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05465": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "96.04461": "Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.06531": "Theoretical m/z 133.064798, Mass diff 0.001 (3.85 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-3H]+, Rule of HR True", "134.07285": "Theoretical m/z 134.072623, Mass diff 0 (1.69 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-2H]+, Rule of HR False", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.07043": "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9", "157.06509": "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O", "181.06517": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "185.05991": "Theoretical m/z 185.059711, Mass diff 0 (1.07 ppm), SMILES OC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C12H10O2-H]+, Rule of HR True", "194.07315": "Theoretical m/z 194.073165, Mass diff -0.001 (0 ppm), Formula C14H10O", "199.07576": "Theoretical m/z 199.075351, Mass diff 0 (2.05 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(OC)C=C2, Annotation [C13H12O2-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Pyriproxyfen", "retention_time": 7.483148, "precursor_mz": 322.1441, "collision_energy": "", "peaks_json": [[91.05465, 1995486.0], [95.04953, 2794273.0], [96.04461, 57722984.0], [105.04505, 1487815.0], [105.0702, 2138528.0], [115.05464, 2166874.0], [119.04944, 13154060.0], [128.06239, 2789226.0], [129.07021, 18069414.0], [133.06531, 2250340.0], [134.07285, 5007071.0], [141.07028, 4802710.0], [153.07043, 578116.0], [155.06065, 601649.0], [157.06509, 3489445.0], [170.07298, 834102.0], [181.06517, 682957.0], [185.05991, 13867037.0], [186.06801, 602621.0], [194.07315, 653455.0], [199.07576, 804230.0]]}, {"scannumber": "5448", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H19NO2", "inchikey": "BCTQJXQXJVLSIG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O-H]+, Rule of HR True", "108.0449": "Theoretical m/z 108.044391, Mass diff 0.001 (4.71 ppm), SMILES OC1=CC=CC(N)=C1, Annotation [C6H7NO-H]+, Rule of HR True", "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O+H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "119.04979": "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O", "136.03949": "Theoretical m/z 136.03931, Mass diff 0 (1.32 ppm), SMILES OC=NC=1C=CC=C(O)C1, Annotation [C7H7NO2-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Mepronil", "retention_time": 6.63015, "precursor_mz": 270.1492, "collision_energy": "", "peaks_json": [[91.05465, 4818532.0], [107.04936, 268915.0], [108.0449, 232011.0], [109.0651, 1528311.0], [111.04436, 177960.0], [119.04979, 16405699.0], [119.0592, 353581.0], [136.03949, 166339.0]]}, {"scannumber": "3190", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H35NO2", "inchikey": "PUYXTUJWRLOUCW-PQUAAJSLSA-N", "inchi": "", "smiles": "CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"100.11219": "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True", "102.09142": "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True", "126.12786": "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True", "144.13857": "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Spiroxamine_2", "retention_time": 4.628222, "precursor_mz": 298.2747, "collision_energy": "", "peaks_json": [[100.11219, 10585697.0], [102.09142, 415934.0], [126.12786, 286929.0], [144.13857, 10367585.0]]}, {"scannumber": "8797", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H24N3OCl", "inchikey": "ZZYSLNWGKKDOML-UHFFFAOYSA-N", "inchi": "", "smiles": "CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"90.01088": "Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08593": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "117.02172": "Theoretical m/z 117.021398, Mass diff 0 (2.75 ppm), SMILES ClC=1C=NN(C1)C, Annotation [C4H5ClN2+H]+, Rule of HR True", "117.06997": "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True", "130.02946": "Theoretical m/z 130.029221, Mass diff 0 (1.84 ppm), SMILES ClC1=CNN=C1CC, Annotation [C5H7ClN2]+, Rule of HR False", "131.08559": "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "132.09351": "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False", "145.05318": "Theoretical m/z 145.052702, Mass diff 0 (3.3 ppm), SMILES ClC1=CN(N=C1CC)C, Annotation [C6H9ClN2+H]+, Rule of HR True", "145.10149": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.11679": "Theoretical m/z 147.116825, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True", "171.03239": "Theoretical m/z 171.031971, Mass diff 0 (2.45 ppm), SMILES O=CC1=C(Cl)C(=NN1C)CC, Annotation [C7H9ClN2O-H]+, Rule of HR True", "188.05853": "Theoretical m/z 188.058515, Mass diff 0 (0.08 ppm), SMILES O=C(N)C1=C(Cl)C(=NN1C)CC, Annotation [C7H10ClN3O+H]+, Rule of HR True", "200.05861": "Theoretical m/z 200.058521, Mass diff 0 (0.45 ppm), SMILES O=C(NC)C1=C(Cl)C(=NN1C)CC, Annotation [C8H12ClN3O-H]+, Rule of HR True", "334.16821": "Theoretical m/z 334.168074, Mass diff 0 (0.41 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(Cl)C(=NN2C)CC, Annotation [C18H24ClN3O+H]+, Rule of HR True"}, "num_peaks": "17", "compound_name": "Tebufenpyrad", "retention_time": 7.223254, "precursor_mz": 334.1692, "collision_energy": "", "peaks_json": [[90.01088, 682936.0], [91.05441, 694638.0], [105.0702, 2926113.0], [107.08593, 482744.0], [117.02172, 17275010.0], [117.06997, 1213127.0], [119.0857, 4335492.0], [130.02946, 271510.0], [131.08559, 179894.0], [132.09351, 4494128.0], [145.05318, 15327344.0], [145.10149, 224176.0], [147.11679, 8812113.0], [171.03239, 1499108.0], [188.05853, 456215.0], [200.05861, 396435.0], [334.16821, 933979.0]]}, {"scannumber": "2214", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN=c1nc([nH]c(n1)OC)NC(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "114.06643": "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Terbumeton_1", "retention_time": 3.185351, "precursor_mz": 226.1667, "collision_energy": "", "peaks_json": [[85.05116, 254026.0], [85.07622, 1248785.0], [86.03511, 7693232.0], [96.05572, 2045746.0], [97.03974, 2776563.0], [99.06665, 1175450.0], [100.05066, 9824308.0], [110.04619, 496522.0], [110.0716, 223643.0], [114.06643, 4195590.0], [128.08185, 3094754.0], [138.07761, 783556.0], [142.07253, 19868644.0], [168.0881, 278497.0], [170.10394, 12296676.0], [184.11964, 1858746.0]]}, {"scannumber": "2376", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN=c1nc([nH]c(n1)OC)NC(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True", "114.06643": "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True", "125.0461": "Theoretical m/z 125.045787, Mass diff 0 (2.5 ppm), SMILES N=C1N=CNC(=N1)OC, Annotation [C4H6N4O-H]+, Rule of HR True", "127.09787": "Theoretical m/z 127.098371, Mass diff 0 (0 ppm), Formula C5H11N4", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07755": "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES N1=CNC(=NC1=NCC)OC, Annotation [C6H10N4O-H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True", "226.16615": "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(N=C(NC1OC)NC(C)(C)C)=NCC, Annotation [C10H19N5O+H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Terbumeton_2", "retention_time": 3.288845, "precursor_mz": 226.1663, "collision_energy": "", "peaks_json": [[85.05116, 203704.0], [85.07622, 1795800.0], [86.03511, 4360152.0], [96.05572, 3992152.0], [97.03974, 3296917.0], [99.06665, 489124.0], [100.05066, 11922340.0], [110.04619, 311190.0], [110.0716, 143123.0], [113.0825, 152844.0], [114.06643, 5615716.0], [125.0461, 170765.0], [127.09787, 169642.0], [128.08185, 4145137.0], [129.0112, 167032.0], [138.07761, 953215.0], [142.07253, 8482599.0], [153.07755, 208846.0], [168.0881, 343548.0], [170.10394, 12923365.0], [184.11964, 137608.0], [226.16615, 243943.0]]}, {"scannumber": "4753", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H16N3O2Cl", "inchikey": "WURBVZBTWMNKQT-ZDUSSCGKSA-N", "inchi": "", "smiles": "O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.03366": "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "94.04145": "Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "95.04928": "Theoretical m/z 95.049139, Mass diff 0 (1.48 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "103.03109": "Theoretical m/z 103.031453, Mass diff 0 (0 ppm), Formula C5H8Cl", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "109.0651": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "110.03504": "Theoretical m/z 110.034885, Mass diff 0 (1.41 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True", "110.99978": "Theoretical m/z 110.999607, Mass diff 0 (1.56 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl-H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "113.0154": "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "119.06059": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "120.05734": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "121.03985": "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O", "125.01533": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "126.99488": "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True", "127.03099": "Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl", "129.01041": "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True", "133.10155": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "139.00583": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "141.0105": "Theoretical m/z 141.010166, Mass diff 0 (2.37 ppm), SMILES ClC1=CC=C(OC)C=C1, Annotation [C7H7ClO-H]+, Rule of HR True", "146.07265": "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O", "147.08089": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "155.02592": "Theoretical m/z 155.026368, Mass diff 0 (0 ppm), Formula C8H8ClO", "159.02092": "Theoretical m/z 159.021282, Mass diff 0 (0 ppm), Formula C7H8ClO2", "161.09631": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "175.07544": "Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2", "190.09877": "Theoretical m/z 190.098837, Mass diff 0 (0.35 ppm), SMILES O=C(COC=1C=CC=CC1)C(C)(C)C, Annotation [C12H16O2-2H]+, Rule of HR False", "197.073": "Theoretical m/z 197.073318, Mass diff 0 (0 ppm), Formula C11H14ClO"}, "num_peaks": "34", "compound_name": "Triadimefon", "retention_time": 6.495691, "precursor_mz": 294.101, "collision_energy": "", "peaks_json": [[91.05441, 220380.0], [93.03366, 110759.0], [94.04145, 226678.0], [95.04928, 293143.0], [98.99973, 2161492.0], [103.03109, 47635.0], [105.04505, 158971.0], [107.04936, 77343.0], [109.0651, 56624.0], [110.03504, 91263.0], [110.99978, 78358.0], [111.04436, 239293.0], [113.0154, 1133437.0], [119.04944, 129126.0], [119.06059, 60561.0], [120.05734, 170448.0], [121.03985, 123630.0], [125.01533, 88037.0], [126.99488, 4331208.0], [127.03099, 234800.0], [129.01041, 2984985.0], [133.10155, 53571.0], [137.01562, 52817.0], [139.00583, 1903109.0], [141.0105, 4051184.0], [146.07265, 75724.0], [147.08089, 154110.0], [155.02592, 1609516.0], [159.02092, 270169.0], [161.09631, 105167.0], [173.50877, 58953.0], [175.07544, 124355.0], [190.09877, 46793.0], [197.073, 124633.0]]}, {"scannumber": "8085", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H19N2O4F3", "inchikey": "ONCZDRURRATYFI-UHFFFAOYSA-N", "inchi": "", "smiles": "CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03905": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.07049": "Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9", "116.05004": "Theoretical m/z 116.049478, Mass diff 0.001 (4.84 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-3H]+, Rule of HR True", "117.05774": "Theoretical m/z 117.057303, Mass diff 0 (3.73 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-2H]+, Rule of HR False", "118.06553": "Theoretical m/z 118.065128, Mass diff 0 (3.41 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-H]+, Rule of HR True", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "130.06567": "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N", "131.07352": "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N", "132.04504": "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True", "132.08128": "Theoretical m/z 132.081324, Mass diff -0.001 (0 ppm), Formula C9H10N", "134.06033": "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True", "145.02644": "Theoretical m/z 145.025959, Mass diff 0 (3.32 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True", "146.06033": "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-3H]+, Rule of HR True", "147.06844": "Theoretical m/z 147.067862, Mass diff 0.001 (3.93 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-2H]+, Rule of HR False", "163.03706": "Theoretical m/z 163.037074, Mass diff -0.001 (0 ppm), Formula C7H6F3O", "173.03255": "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2", "186.05302": "Theoretical m/z 186.052509, Mass diff 0.001 (2.75 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True", "206.08214": "Theoretical m/z 206.081165, Mass diff 0.001 (4.73 ppm), SMILES O=C(OC)C(=NOC)C=1C=CC=CC1C, Annotation [C11H13NO3-H]+, Rule of HR True"}, "num_peaks": "20", "compound_name": "Trifloxystrobin", "retention_time": 7.117416, "precursor_mz": 409.1378, "collision_energy": "", "peaks_json": [[89.03905, 311273.0], [91.05465, 552137.0], [105.07049, 281496.0], [116.05004, 3644672.0], [117.05774, 1059431.0], [118.06553, 996646.0], [119.04944, 261371.0], [130.06567, 752094.0], [131.07352, 3968814.0], [132.04504, 549533.0], [132.08128, 1313192.0], [134.06033, 476020.0], [145.02644, 9201794.0], [146.06033, 1786913.0], [147.06844, 435652.0], [161.0475, 625467.0], [163.03706, 449951.0], [173.03255, 3885334.0], [186.05302, 16153518.0], [206.08214, 362046.0]]}, {"scannumber": "7511", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H16Cl3NO2", "inchikey": "SOUGWDPPRBKJEX-AWEZNQCLSA-N", "inchi": "", "smiles": "CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"122.99966": "Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True", "158.97681": "Theoretical m/z 158.976276, Mass diff 0.001 (3.36 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2-H]+, Rule of HR True", "160.99211": "Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True", "176.98717": "Theoretical m/z 176.986845, Mass diff 0 (1.84 ppm), SMILES ClC=1C=C(Cl)C=C(C1)CO, Annotation [C7H6Cl2O+H]+, Rule of HR True", "186.97179": "Theoretical m/z 186.971745, Mass diff -0.001 (0 ppm), Formula C8H5Cl2O", "203.99802": "Theoretical m/z 203.99774, Mass diff 0 (1.37 ppm), SMILES ClC=1C=C(C=C(Cl)C1C)C(=N)O, Annotation [C8H7Cl2NO+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Zoxamide", "retention_time": 7.042906, "precursor_mz": 336.0327, "collision_energy": "", "peaks_json": [[122.99966, 189624.0], [158.97681, 2350836.0], [160.99211, 84080.0], [176.98717, 132424.0], [186.97179, 7551578.0], [186.98138, 1310863.0], [203.99802, 105210.0]]}, {"scannumber": "10658", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H8NOCl2F", "inchikey": "WRPIRSINYZBGPK-UHFFFAOYSA-N", "inchi": "", "smiles": "Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.04024": "Theoretical m/z 113.039717, Mass diff 0.001 (4.63 ppm), SMILES FC1=CC=C(O)C=C1, Annotation [C6H5FO+H]+, Rule of HR True", "123.00003": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "133.05254": "Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO", "150.01109": "Theoretical m/z 150.011052, Mass diff -0.001 (0 ppm), Formula C8H5ClN", "162.01112": "Theoretical m/z 162.010502, Mass diff 0.001 (3.82 ppm), SMILES ClC1=CC=C2C=CC=NC2=C1, Annotation [C9H6ClN-H]+, Rule of HR True", "168.02145": "Theoretical m/z 168.021617, Mass diff 0 (0 ppm), Formula C8H7ClNO", "183.97221": "Theoretical m/z 183.972079, Mass diff -0.001 (0 ppm), Formula C8H4Cl2N", "184.97952": "Theoretical m/z 184.979417, Mass diff -0.001 (0 ppm), Formula C11H2ClO", "196.98022": "Theoretical m/z 196.979356, Mass diff 0.001 (4.39 ppm), SMILES ClC1=CC(Cl)=C2C=CC=NC2=C1, Annotation [C9H5Cl2N]+, Rule of HR False", "210.0717": "Theoretical m/z 210.071903, Mass diff 0 (0 ppm), Formula C14H9FN", "213.98238": "Theoretical m/z 213.982099, Mass diff 0 (1.31 ppm), SMILES ClC=1C=C(Cl)C2=C(O)C=CN=C2C1, Annotation [C9H5Cl2NO+H]+, Rule of HR True", "217.02182": "Theoretical m/z 217.022031, Mass diff 0 (0 ppm), Formula C13H7ClF", "219.02536": "Theoretical m/z 219.024618, Mass diff -0.001 (0 ppm), Formula C15H4FO", "238.06659": "Theoretical m/z 238.066272, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=CC=CC32)C=C1, Annotation [C15H10FNO-H]+, Rule of HR True", "244.03317": "Theoretical m/z 244.03293, Mass diff -0.001 (0 ppm), Formula C14H8ClFN", "254.03786": "Theoretical m/z 254.036716, Mass diff 0.001 (4.5 ppm), SMILES ClC=1C=CC=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H10ClNO-H]+, Rule of HR True", "272.02798": "Theoretical m/z 272.027301, Mass diff 0.001 (2.49 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=CC32)C=C1, Annotation [C15H9ClFNO-H]+, Rule of HR True", "280.00934": "Theoretical m/z 280.009608, Mass diff 0 (0 ppm), Formula C14H9Cl2FN", "287.99789": "Theoretical m/z 287.99776, Mass diff 0 (0.45 ppm), SMILES ClC=1C=C(Cl)C=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H9Cl2NO-H]+, Rule of HR True", "308.00415": "Theoretical m/z 308.003981, Mass diff 0 (0.55 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=C(Cl)C32)C=C1, Annotation [C15H8Cl2FNO+H]+, Rule of HR True"}, "num_peaks": "28", "compound_name": "Quinoxyfen", "retention_time": 7.693292, "precursor_mz": 308.0046, "collision_energy": "", "peaks_json": [[113.04024, 951160.0], [123.00003, 519051.0], [123.03591, 2234640.0], [133.05254, 505534.0], [150.01109, 1173838.0], [162.01112, 4388227.0], [168.02145, 1536952.0], [178.01723, 957090.0], [183.97221, 586345.0], [184.97952, 1042789.0], [196.98022, 34758736.0], [209.06372, 991608.0], [210.0717, 743797.0], [212.97452, 543051.0], [213.98238, 16892596.0], [217.02182, 350576.0], [219.02536, 368183.0], [225.03487, 908834.0], [237.05934, 2476225.0], [238.06659, 390133.0], [244.03317, 3467599.0], [245.04095, 5069296.0], [253.02917, 653474.0], [254.03786, 417640.0], [272.02798, 14312807.0], [280.00934, 1380984.0], [287.99789, 1053238.0], [308.00415, 16622164.0]]}, {"scannumber": "10564", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22O6", "inchikey": "JUVIOZPCNVVQFO-NDXORKPFSA-N", "inchi": "", "smiles": "COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "94.04169": "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "96.05724": "Theoretical m/z 96.057515, Mass diff 0 (0 ppm), Formula C6H8O", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True", "108.05726": "Theoretical m/z 108.056969, Mass diff 0 (2.69 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O]+, Rule of HR False", "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O+H]+, Rule of HR True", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "118.04178": "Theoretical m/z 118.041319, Mass diff 0 (3.9 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-2H]+, Rule of HR False", "119.04944": "Theoretical m/z 119.049144, Mass diff 0 (2.48 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06523": "Theoretical m/z 121.064794, Mass diff 0 (3.6 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O+H]+, Rule of HR True", "122.03665": "Theoretical m/z 122.036231, Mass diff 0 (3.44 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False", "123.04434": "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-H]+, Rule of HR True", "124.05232": "Theoretical m/z 124.051881, Mass diff 0 (3.54 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2]+, Rule of HR False", "125.05998": "Theoretical m/z 125.059706, Mass diff 0 (2.19 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2+H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.04935": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "132.05725": "Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O", "133.02864": "Theoretical m/z 133.028411, Mass diff 0 (1.72 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-5H]+, Rule of HR True", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.04427": "Theoretical m/z 135.044061, Mass diff 0 (1.55 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-3H]+, Rule of HR True", "135.08092": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "136.05228": "Theoretical m/z 136.051886, Mass diff 0 (2.9 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-2H]+, Rule of HR False", "137.05997": "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-H]+, Rule of HR True", "139.07579": "Theoretical m/z 139.075361, Mass diff 0 (3.08 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2+H]+, Rule of HR True", "141.07028": "Theoretical m/z 141.069869, Mass diff 0 (2.91 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-5H]+, Rule of HR True", "143.08594": "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-3H]+, Rule of HR True", "145.0649": "Theoretical m/z 145.064792, Mass diff 0 (0.74 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O-H]+, Rule of HR True", "147.04451": "Theoretical m/z 147.044056, Mass diff 0 (3.09 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2-H]+, Rule of HR True", "147.08089": "Theoretical m/z 147.080442, Mass diff 0 (3.04 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O+H]+, Rule of HR True", "148.0522": "Theoretical m/z 148.051881, Mass diff 0 (2.16 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2]+, Rule of HR False", "149.02341": "Theoretical m/z 149.023315, Mass diff 0 (0.64 ppm), SMILES OC1=CC=C(OC)C=C1OC, Annotation [C8H10O3-5H]+, Rule of HR True", "149.06003": "Theoretical m/z 149.059706, Mass diff 0 (2.18 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2+H]+, Rule of HR True", "150.06783": "Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2", "151.03905": "Theoretical m/z 151.038965, Mass diff 0 (0.57 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-3H]+, Rule of HR True", "151.07541": "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2", "152.04688": "Theoretical m/z 152.04679, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-2H]+, Rule of HR False", "153.05467": "Theoretical m/z 153.054615, Mass diff 0 (0.36 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-H]+, Rule of HR True", "155.0705": "Theoretical m/z 155.070265, Mass diff 0 (1.52 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3+H]+, Rule of HR True", "155.08604": "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11", "157.06509": "Theoretical m/z 157.064798, Mass diff 0 (1.86 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O-3H]+, Rule of HR True", "157.10156": "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13", "159.0446": "Theoretical m/z 159.044061, Mass diff 0.001 (3.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-3H]+, Rule of HR True", "160.05222": "Theoretical m/z 160.051886, Mass diff 0 (2.09 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-2H]+, Rule of HR False", "161.02338": "Theoretical m/z 161.023324, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-3H]+, Rule of HR True", "161.0601": "Theoretical m/z 161.059711, Mass diff 0 (2.41 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-H]+, Rule of HR True", "161.09631": "Theoretical m/z 161.096098, Mass diff 0 (1.32 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O+H]+, Rule of HR True", "162.0676": "Theoretical m/z 162.067536, Mass diff 0 (0.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2]+, Rule of HR False", "163.03929": "Theoretical m/z 163.038974, Mass diff 0 (1.94 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-H]+, Rule of HR True", "163.07561": "Theoretical m/z 163.075361, Mass diff 0 (1.53 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2+H]+, Rule of HR True", "164.04738": "Theoretical m/z 164.046795, Mass diff 0.001 (3.57 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-4H]+, Rule of HR False", "165.05518": "Theoretical m/z 165.05462, Mass diff 0.001 (3.39 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-3H]+, Rule of HR True", "165.09103": "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C2C(OCCC2)=C1)C, Annotation [C10H12O2+H]+, Rule of HR True", "167.03391": "Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4", "167.07042": "Theoretical m/z 167.07027, Mass diff 0 (0.9 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-H]+, Rule of HR True", "169.06497": "Theoretical m/z 169.064788, Mass diff 0 (1.08 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-5H]+, Rule of HR True", "171.0444": "Theoretical m/z 171.044061, Mass diff 0 (1.98 ppm), SMILES O=CC1=CC=C2OC(C=C)CC2=C1, Annotation [C11H10O2-3H]+, Rule of HR True", "171.08104": "Theoretical m/z 171.080438, Mass diff 0.001 (3.52 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-3H]+, Rule of HR True", "173.06004": "Theoretical m/z 173.059701, Mass diff 0 (1.96 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-3H]+, Rule of HR True", "174.06767": "Theoretical m/z 174.067526, Mass diff 0 (0.83 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-2H]+, Rule of HR False", "175.03938": "Theoretical m/z 175.038975, Mass diff 0 (2.31 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-7H]+, Rule of HR True", "175.07544": "Theoretical m/z 175.075351, Mass diff 0 (0.51 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-H]+, Rule of HR True", "176.04684": "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-6H]+, Rule of HR False", "177.05479": "Theoretical m/z 177.054626, Mass diff 0 (0.93 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-5H]+, Rule of HR True", "178.0625": "Theoretical m/z 178.062451, Mass diff 0 (0.28 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-4H]+, Rule of HR False", "179.07047": "Theoretical m/z 179.070276, Mass diff 0 (1.09 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-3H]+, Rule of HR True", "181.04948": "Theoretical m/z 181.050084, Mass diff 0 (0 ppm), Formula C9H9O4", "183.08076": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "185.05991": "Theoretical m/z 185.059701, Mass diff 0 (1.13 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2-3H]+, Rule of HR True", "185.09641": "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O", "187.03905": "Theoretical m/z 187.038965, Mass diff 0 (0.46 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-3H]+, Rule of HR True", "189.05499": "Theoretical m/z 189.054615, Mass diff 0 (1.99 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-H]+, Rule of HR True", "189.09126": "Theoretical m/z 189.091001, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2+H]+, Rule of HR True", "191.07039": "Theoretical m/z 191.070276, Mass diff 0 (0.6 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-3H]+, Rule of HR True", "193.04977": "Theoretical m/z 193.049539, Mass diff 0 (1.2 ppm), SMILES OC=1C=C2C(OCC(O)C2)=CC1OC, Annotation [C10H12O4-3H]+, Rule of HR True", "193.0865": "Theoretical m/z 193.085926, Mass diff 0.001 (2.97 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-H]+, Rule of HR True", "195.08057": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "197.05963": "Theoretical m/z 197.059712, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-7H]+, Rule of HR True", "198.06796": "Theoretical m/z 198.067537, Mass diff 0 (2.13 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-6H]+, Rule of HR False", "199.07576": "Theoretical m/z 199.075362, Mass diff 0 (2 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-5H]+, Rule of HR True", "201.09085": "Theoretical m/z 201.091012, Mass diff 0 (0.81 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-3H]+, Rule of HR True", "203.07065": "Theoretical m/z 203.07027, Mass diff 0 (1.87 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1O, Annotation [C12H12O3-H]+, Rule of HR True", "205.0499": "Theoretical m/z 205.049529, Mass diff 0 (1.81 ppm), SMILES O=CC(C=1C=C(OC)C(OC)=CC1O)C, Annotation [C11H14O4-5H]+, Rule of HR True", "211.07547": "Theoretical m/z 211.075352, Mass diff 0 (0.56 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-7H]+, Rule of HR True", "213.05545": "Theoretical m/z 213.05462, Mass diff 0.001 (3.9 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OCC1, Annotation [C13H12O3-3H]+, Rule of HR True", "213.09134": "Theoretical m/z 213.091003, Mass diff 0 (1.58 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-5H]+, Rule of HR True", "219.06538": "Theoretical m/z 219.065179, Mass diff 0 (0.92 ppm), SMILES O=CC1C2=CC(OC)=C(OC)C=C2OCC1, Annotation [C12H14O4-3H]+, Rule of HR True", "223.07542": "Theoretical m/z 223.075352, Mass diff 0 (0.3 ppm), SMILES O=C(C1=CC=C2OC(C(=C)C)CC2=C1)CCC, Annotation [C15H18O2-7H]+, Rule of HR True", "226.06303": "Theoretical m/z 226.062451, Mass diff 0.001 (2.56 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-4H]+, Rule of HR False", "229.08595": "Theoretical m/z 229.085926, Mass diff 0 (0.11 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-H]+, Rule of HR True", "241.08595": "Theoretical m/z 241.085916, Mass diff 0 (0.14 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1, Annotation [C15H16O3-3H]+, Rule of HR True", "309.07611": "Theoretical m/z 309.075738, Mass diff 0 (1.2 ppm), SMILES O=C1C=2C=CC=CC2OC3COC4=CC(OC)=C(OC)C=C4C13, Annotation [C18H16O5-3H]+, Rule of HR True", "319.09708": "Theoretical m/z 319.097034, Mass diff -0.001 (0 ppm), Formula C20H15O4", "321.11215": "Theoretical m/z 321.112684, Mass diff 0 (0 ppm), Formula C20H17O4", "331.09756": "Theoretical m/z 331.09649, Mass diff 0.001 (3.23 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-3H]+, Rule of HR True", "333.11328": "Theoretical m/z 333.11214, Mass diff 0.001 (3.42 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-H]+, Rule of HR True", "335.12769": "Theoretical m/z 335.12779, Mass diff 0 (0.3 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4+H]+, Rule of HR True", "337.1073": "Theoretical m/z 337.107049, Mass diff 0 (0.74 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C20H20O5-3H]+, Rule of HR True", "347.091": "Theoretical m/z 347.091394, Mass diff 0 (1.13 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-3H]+, Rule of HR True", "349.10764": "Theoretical m/z 349.107044, Mass diff 0.001 (1.71 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-H]+, Rule of HR True", "377.13797": "Theoretical m/z 377.13836, Mass diff 0 (1.03 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C23H24O5-3H]+, Rule of HR True"}, "num_peaks": "118", "compound_name": "Rotenone", "retention_time": 7.674882, "precursor_mz": 395.1498, "collision_energy": "", "peaks_json": [[91.05441, 20240.0], [94.04169, 8976.0], [95.04953, 15733.0], [96.05724, 5644.0], [103.05439, 9409.0], [105.04505, 12948.0], [105.0702, 18947.0], [107.04936, 14407.0], [108.05726, 28276.0], [109.0651, 27746.0], [115.05464, 7748.0], [118.04178, 6690.0], [119.04944, 11358.0], [119.0857, 16350.0], [121.06523, 31422.0], [122.03665, 11422.0], [123.04434, 5563.0], [124.05232, 66924.0], [125.05998, 10770.0], [128.06239, 12472.0], [129.07021, 21798.0], [131.04935, 9618.0], [132.05725, 6374.0], [133.02864, 9569.0], [133.06488, 59218.0], [135.04427, 48791.0], [135.08092, 12734.0], [136.05228, 31669.0], [137.05997, 22461.0], [139.07579, 190263.0], [141.07028, 6275.0], [142.07797, 14608.0], [143.08594, 13615.0], [144.05733, 5067.0], [145.0649, 8486.0], [147.04451, 61525.0], [147.08089, 94625.0], [148.0522, 39063.0], [149.02341, 19610.0], [149.06003, 21143.0], [150.06783, 16274.0], [151.03905, 10391.0], [151.07541, 203001.0], [152.04688, 7942.0], [152.06248, 13044.0], [153.05467, 9160.0], [155.0705, 50109.0], [155.08604, 5247.0], [157.06509, 11481.0], [157.10156, 7250.0], [159.0446, 58047.0], [160.05222, 12860.0], [161.02338, 80194.0], [161.0601, 108267.0], [161.09631, 10911.0], [162.0676, 99660.0], [163.03929, 24087.0], [163.07561, 12092.0], [164.04738, 8000.0], [165.05518, 11042.0], [165.06599, 31937.0], [165.09103, 67666.0], [167.03391, 16070.0], [167.07042, 68033.0], [167.08607, 14650.0], [169.06497, 20549.0], [170.07298, 47466.0], [171.0444, 8000.0], [171.08104, 35499.0], [173.06004, 17137.0], [174.06767, 6932.0], [175.03938, 17059.0], [175.07544, 21766.0], [176.04684, 21189.0], [177.05479, 232262.0], [178.05867, 5911.0], [178.0625, 25475.0], [179.07047, 162479.0], [181.04948, 12121.0], [183.08076, 4979.0], [185.05991, 48654.0], [185.09641, 26209.0], [187.03905, 10827.0], [188.04747, 5292.0], [189.05499, 13091.0], [189.09126, 53174.0], [191.07039, 460509.0], [192.07661, 134602.0], [192.07805, 420800.0], [193.04977, 5384.0], [193.0865, 52606.0], [195.08057, 343831.0], [197.05963, 10859.0], [198.06796, 244073.0], [199.07576, 11375.0], [201.09085, 5454.0], [203.07065, 271508.0], [205.0499, 11121.0], [211.07547, 11767.0], [213.05545, 8031.0], [213.09134, 496635.0], [219.06538, 18652.0], [220.07301, 15899.0], [223.07542, 20667.0], [226.06303, 9493.0], [229.08595, 8069.0], [241.08595, 34858.0], [309.07611, 9652.0], [319.09708, 7916.0], [321.11215, 19786.0], [331.09756, 10399.0], [333.11328, 6140.0], [334.08463, 6723.0], [335.12769, 6532.0], [337.1073, 11225.0], [347.091, 7782.0], [349.10764, 9303.0], [377.13797, 5836.0]]}, {"scannumber": "2214", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ZJMZZNVGNSWOOM-ZETCQYMHSA-N", "inchi": "", "smiles": "CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Secbumeton_1", "retention_time": 3.185351, "precursor_mz": 226.1667, "collision_energy": "", "peaks_json": [[85.05116, 254026.0], [85.07622, 1248785.0], [86.03511, 7693232.0], [96.05572, 2045746.0], [97.03974, 2776563.0], [99.06665, 1175450.0], [100.05066, 9824308.0], [110.04619, 496522.0], [110.0716, 223643.0], [114.06643, 4195590.0], [128.08185, 3094754.0], [138.07761, 783556.0], [142.07253, 19868644.0], [168.0881, 278497.0], [170.10394, 12296676.0], [184.11964, 1858746.0]]}, {"scannumber": "2376", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ZJMZZNVGNSWOOM-ZETCQYMHSA-N", "inchi": "", "smiles": "CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=C(N)NC=NCC, Annotation [C4H10N4-H]+, Rule of HR True", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True", "125.0461": "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(OC)NCN1, Annotation [C4H8N4O-3H]+, Rule of HR True", "127.09787": "Theoretical m/z 127.097822, Mass diff 0 (0.38 ppm), SMILES N1=CNCNC1=NCC, Annotation [C5H10N4+H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07755": "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True", "226.16615": "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NCC)NC(=NC(C)CC)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Secbumeton_2", "retention_time": 3.288845, "precursor_mz": 226.1663, "collision_energy": "", "peaks_json": [[85.05116, 203704.0], [85.07622, 1795800.0], [86.03511, 4360152.0], [96.05572, 3992152.0], [97.03974, 3296917.0], [99.06665, 489124.0], [100.05066, 11922340.0], [110.04619, 311190.0], [110.0716, 143123.0], [113.0825, 152844.0], [114.06643, 5615716.0], [125.0461, 170765.0], [127.09787, 169642.0], [128.08185, 4145137.0], [129.0112, 167032.0], [138.07761, 953215.0], [142.07253, 8482599.0], [153.07755, 208846.0], [168.0881, 343548.0], [170.10394, 12923365.0], [184.11964, 137608.0], [226.16615, 243943.0]]}, {"scannumber": "3100", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H35NO2", "inchikey": "PUYXTUJWRLOUCW-PQUAAJSLSA-N", "inchi": "", "smiles": "CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"100.11219": "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True", "102.09142": "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True", "126.12786": "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True", "144.13857": "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Spiroxamine_1", "retention_time": 4.508498, "precursor_mz": 298.2746, "collision_energy": "", "peaks_json": [[100.11219, 3396827.0], [102.09142, 137060.0], [126.12786, 85740.0], [144.13857, 3215019.0]]}, {"scannumber": "6504", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H6N2OS2", "inchikey": "UELITFHSCLAHKR-UHFFFAOYSA-N", "inchi": "", "smiles": "CSC(=O)c1cccc2c1snn2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"90.96726": "Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2", "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "104.02592": "Theoretical m/z 104.025664, Mass diff 0 (2.46 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O-2H]+, Rule of HR False", "105.04505": "Theoretical m/z 105.044727, Mass diff 0 (3.08 ppm), SMILES N=NC=1C=CC=CC1, Annotation [C6H6N2-H]+, Rule of HR True", "106.99528": "Theoretical m/z 106.994996, Mass diff 0 (2.65 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-3H]+, Rule of HR True", "109.0107": "Theoretical m/z 109.010646, Mass diff 0 (0.49 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True", "111.02646": "Theoretical m/z 111.026297, Mass diff 0 (1.47 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S+H]+, Rule of HR True", "121.01091": "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S", "134.99037": "Theoretical m/z 134.989908, Mass diff 0 (3.43 ppm), SMILES O=C(S)C=1C=CC=CC1, Annotation [C7H6OS-3H]+, Rule of HR True", "152.98305": "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2", "210.99977": "Theoretical m/z 210.999433, Mass diff 0 (1.6 ppm), SMILES O=C(SC)C1=CC=CC=2N=NSC21, Annotation [C8H6N2OS2+H]+, Rule of HR True"}, "num_peaks": "19", "compound_name": "Acibenzolar-S-methyl", "retention_time": 7.209623, "precursor_mz": 210.9997, "collision_energy": "", "peaks_json": [[90.96726, 85952.0], [91.05441, 657143.0], [95.04928, 118440.0], [96.00319, 401311.0], [104.02592, 176500.0], [105.04505, 89136.0], [106.99528, 418903.0], [108.00302, 780675.0], [109.0107, 470651.0], [111.02646, 108320.0], [121.01091, 958564.0], [122.01855, 285730.0], [134.99037, 663158.0], [135.99904, 120240.0], [136.00926, 5947453.0], [139.97499, 2000969.0], [152.98305, 216362.0], [167.97003, 464522.0], [210.99977, 327401.0]]}, {"scannumber": "3267", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H24N4O3S", "inchikey": "DSKJPMWIHSOYEA-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.07153": "Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.06072": "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2", "95.08585": "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True", "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "96.08099": "Theoretical m/z 96.080774, Mass diff 0 (2.25 ppm), SMILES NC=CCCCC, Annotation [C6H13N-3H]+, Rule of HR True", "97.03999": "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True", "98.06032": "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO", "107.07314": "Theoretical m/z 107.073499, Mass diff 0 (0 ppm), Formula C7H9N", "108.01175": "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", "109.0761": "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True", "110.06014": "Theoretical m/z 110.060042, Mass diff 0 (0.89 ppm), SMILES N=C(O)CCCCC, Annotation [C6H13NO-5H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "110.09671": "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True", "120.081": "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True", "122.07138": "Theoretical m/z 122.071273, Mass diff 0 (0.88 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True", "122.09673": "Theoretical m/z 122.096422, Mass diff 0 (2.53 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055838, Mass diff 0 (0 ppm), Formula C6H7N2O", "123.09197": "Theoretical m/z 123.091676, Mass diff 0 (2.39 ppm), SMILES N(=CNC(=CC)C)CC, Annotation [C7H14N2-3H]+, Rule of HR True", "136.0872": "Theoretical m/z 136.086918, Mass diff 0 (2.08 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3-H]+, Rule of HR True", "138.06628": "Theoretical m/z 138.066192, Mass diff 0 (0.64 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-5H]+, Rule of HR True", "138.09154": "Theoretical m/z 138.091333, Mass diff 0 (1.5 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-3H]+, Rule of HR True", "138.10286": "Theoretical m/z 138.102568, Mass diff 0 (2.12 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3+H]+, Rule of HR True", "139.12334": "Theoretical m/z 139.122974, Mass diff 0 (2.63 ppm), SMILES N=CNC(=CCCCC)C, Annotation [C8H16N2-H]+, Rule of HR True", "140.10709": "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True", "148.08701": "Theoretical m/z 148.086923, Mass diff 0 (0.59 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True", "150.10286": "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "151.12326": "Theoretical m/z 151.122974, Mass diff 0 (1.89 ppm), SMILES N1=CC(=C(NC1)C)CCCC, Annotation [C9H16N2-H]+, Rule of HR True", "152.08211": "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True", "164.08234": "Theoretical m/z 164.081842, Mass diff 0 (3.04 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-3H]+, Rule of HR True", "165.10242": "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES OC1=NCNC(=C1CCCC)C, Annotation [C9H16N2O-3H]+, Rule of HR True", "166.09755": "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-H]+, Rule of HR True", "179.12965": "Theoretical m/z 179.129671, Mass diff -0.001 (0 ppm), Formula C9H15N4", "180.11362": "Theoretical m/z 180.113132, Mass diff 0 (2.71 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O-H]+, Rule of HR True", "180.14995": "Theoretical m/z 180.149519, Mass diff 0 (2.39 ppm), SMILES N1=CC(=CNC1=NCC)CCCC, Annotation [C10H17N3+H]+, Rule of HR True", "182.12912": "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True", "191.11787": "Theoretical m/z 191.117889, Mass diff 0 (0.1 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-5H]+, Rule of HR True", "192.14951": "Theoretical m/z 192.149524, Mass diff 0 (0.07 ppm), SMILES N1=CC(=C(NC1=NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True", "193.13402": "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True", "194.12903": "Theoretical m/z 194.128788, Mass diff 0 (1.25 ppm), SMILES OC1=NC(=NCC)NC=C1CCCC, Annotation [C10H17N3O-H]+, Rule of HR True", "208.14435": "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O-H]+, Rule of HR True", "209.17653": "Theoretical m/z 209.176622, Mass diff 0 (0 ppm), Formula C11H21N4", "210.15997": "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True", "224.17574": "Theoretical m/z 224.176287, Mass diff 0 (0 ppm), Formula C12H22N3O", "237.20732": "Theoretical m/z 237.207922, Mass diff 0 (0 ppm), Formula C13H25N4", "272.10626": "Theoretical m/z 272.106342, Mass diff 0 (0.3 ppm), SMILES O=S(=O)OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O3S-H]+, Rule of HR True"}, "num_peaks": "55", "compound_name": "Bupirimate", "retention_time": 6.076324, "precursor_mz": 317.1649, "collision_energy": "", "peaks_json": [[86.07153, 235598.0], [93.07003, 108137.0], [95.06072, 255743.0], [95.08585, 244503.0], [96.04461, 1438629.0], [96.08099, 127976.0], [97.03999, 368735.0], [98.06032, 1406789.0], [107.07314, 137145.0], [108.01175, 7604676.0], [109.0761, 227922.0], [110.06014, 169356.0], [110.0716, 162792.0], [110.09671, 354193.0], [120.081, 147452.0], [122.07138, 411681.0], [122.09673, 123475.0], [123.05569, 195728.0], [123.09197, 115035.0], [124.06344, 181991.0], [136.0872, 149699.0], [137.05867, 120788.0], [137.09485, 160672.0], [138.06628, 1098460.0], [138.09154, 233604.0], [138.10286, 398553.0], [139.07446, 1057776.0], [139.12334, 148466.0], [140.10709, 5071826.0], [148.08701, 244501.0], [150.10286, 2737236.0], [151.07442, 131788.0], [151.11079, 210989.0], [151.12326, 149447.0], [152.08211, 600122.0], [164.08234, 442472.0], [165.08989, 1444691.0], [165.10242, 2298446.0], [166.09755, 10809536.0], [167.10577, 1006139.0], [179.12965, 335810.0], [180.11362, 538952.0], [180.14995, 435438.0], [182.12912, 1149384.0], [191.11787, 124435.0], [192.14951, 246681.0], [193.13402, 1395706.0], [194.12903, 1925937.0], [208.14435, 1874942.0], [209.17653, 127377.0], [210.15997, 6891096.0], [224.17574, 413548.0], [237.20732, 1204267.0], [262.08615, 349666.0], [272.10626, 143082.0]]}, {"scannumber": "5627", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H23N3OS", "inchikey": "PRLVTUNWOQKEAI-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.06017": "Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "102.03746": "Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True", "102.99629": "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS", "106.06516": "Theoretical m/z 106.065128, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-H]+, Rule of HR True", "145.04333": "Theoretical m/z 145.043008, Mass diff 0 (2.22 ppm), SMILES O=C(NCS)NC(C)C, Annotation [C5H12N2OS-3H]+, Rule of HR True", "208.05412": "Theoretical m/z 208.053907, Mass diff 0 (1.02 ppm), SMILES O=C1NC(=N)SCN1C=2C=CC=CC2, Annotation [C9H9N3OS+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Buprofezin", "retention_time": 7.028851, "precursor_mz": 306.1638, "collision_energy": "", "peaks_json": [[86.06017, 3955916.0], [95.04928, 722739.0], [102.03746, 765607.0], [102.99629, 1020337.0], [106.06516, 49438552.0], [145.04333, 786651.0], [208.05412, 1036458.0]]}, {"scannumber": "2650", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H13NO2S", "inchikey": "GYSSRZJIHXQEHQ-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccccc1)C1=C(C)OCCS1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.99005": "Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True", "89.00569": "Theoretical m/z 89.005565, Mass diff 0 (1.4 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04928": "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES O(C(=CC)C)CC, Annotation [C6H12O-5H]+, Rule of HR True", "99.02643": "Theoretical m/z 99.0263, Mass diff 0 (1.31 ppm), SMILES S(C=CC)CC, Annotation [C5H10S-3H]+, Rule of HR True", "104.04956": "Theoretical m/z 104.049472, Mass diff 0 (0.84 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True", "115.02152": "Theoretical m/z 115.021213, Mass diff 0 (2.67 ppm), SMILES O1C(=CSCC1)C, Annotation [C5H8OS-H]+, Rule of HR True", "120.04463": "Theoretical m/z 120.044391, Mass diff 0 (1.99 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "124.02155": "Theoretical m/z 124.021545, Mass diff 0 (0.04 ppm), SMILES N=CC(SCC)=CC, Annotation [C6H11NS-5H]+, Rule of HR True", "128.04956": "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True", "132.04463": "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC(=NC=1C=CC=CC1)C, Annotation [C8H9NO-3H]+, Rule of HR True", "138.03711": "Theoretical m/z 138.037745, Mass diff 0 (0 ppm), Formula C7H8NS", "143.01614": "Theoretical m/z 143.016675, Mass diff 0 (0 ppm), Formula C6H7O2S", "146.06033": "Theoretical m/z 146.060047, Mass diff 0 (1.94 ppm), SMILES OC(=NC=1C=CC=CC1)C=C, Annotation [C9H9NO-H]+, Rule of HR True", "148.02174": "Theoretical m/z 148.021539, Mass diff 0 (1.36 ppm), SMILES SCC=NC=1C=CC=CC1, Annotation [C8H9NS-3H]+, Rule of HR True", "162.03714": "Theoretical m/z 162.037189, Mass diff 0 (0.3 ppm), SMILES SC(=C)C=NC=1C=CC=CC1, Annotation [C9H9NS-H]+, Rule of HR True", "166.03207": "Theoretical m/z 166.032108, Mass diff 0 (0.23 ppm), SMILES OC(=NC=1C=CC=CC1)CS, Annotation [C8H9NOS-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Carboxin", "retention_time": 5.514598, "precursor_mz": 236.0745, "collision_energy": "", "peaks_json": [[86.99005, 83162.0], [89.00569, 35962.0], [92.0498, 113299.0], [93.0575, 2928372.0], [94.06519, 52720.0], [95.04928, 67153.0], [99.02643, 59993.0], [104.04956, 151593.0], [105.04476, 45581.0], [115.02152, 31967.0], [120.04463, 57401.0], [124.02155, 960327.0], [128.04956, 63924.0], [132.04463, 580531.0], [138.03711, 35055.0], [143.01614, 2499380.0], [146.06033, 163428.0], [148.02174, 69210.0], [162.03714, 126130.0], [165.02444, 140508.0], [166.03207, 97516.0]]}, {"scannumber": "4128", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H26NO3ClS", "inchikey": "SILSDTWXNBZOGF-KUZBFYBWSA-N", "inchi": "", "smiles": "CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.0422": "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.0575": "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04928": "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True", "95.0856": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.04461": "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True", "98.06032": "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.07019": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.06516": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "107.08563": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.0446": "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True", "108.08108": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.0651": "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True", "110.06014": "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True", "110.09671": "Theoretical m/z 110.096974, Mass diff 0 (0 ppm), Formula C7H12N", "111.04435": "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True", "114.05498": "Theoretical m/z 114.054958, Mass diff 0 (0.19 ppm), SMILES O=CC=C(NO)CC, Annotation [C5H9NO2-H]+, Rule of HR True", "114.0916": "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.05739": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "117.06997": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.06519": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.04463": "Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "121.06487": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.06016": "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True", "122.09673": "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N", "123.04433": "Theoretical m/z 123.044053, Mass diff 0 (2.25 ppm), SMILES O=CC(=CCC)C(=O)C, Annotation [C7H10O2-3H]+, Rule of HR True", "124.03934": "Theoretical m/z 124.039306, Mass diff 0 (0.28 ppm), SMILES O=CC=C(NOC)CC, Annotation [C6H11NO2-5H]+, Rule of HR True", "124.07605": "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True", "127.02138": "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True", "128.06201": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.0731": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", "131.08559": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "133.10155": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.06033": "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO", "134.09659": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "135.08049": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "136.03949": "Theoretical m/z 136.039306, Mass diff 0 (1.35 ppm), SMILES O=CC(C(=O)C)=C(N)CC, Annotation [C7H11NO2-5H]+, Rule of HR True", "136.07568": "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO", "136.11234": "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N", "137.05997": "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True", "138.05496": "Theoretical m/z 138.054961, Mass diff 0 (0.01 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True", "138.09154": "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "146.06033": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "146.09634": "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N", "147.04402": "Theoretical m/z 147.044547, Mass diff 0.001 (3.58 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False", "147.08089": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "148.0759": "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO", "149.06003": "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True", "150.05499": "Theoretical m/z 150.054961, Mass diff 0 (0.19 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-5H]+, Rule of HR True", "150.09151": "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO", "150.12804": "Theoretical m/z 150.128275, Mass diff 0 (0 ppm), Formula C10H16N", "152.07053": "Theoretical m/z 152.070611, Mass diff 0 (0.53 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True", "160.07613": "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO", "160.11201": "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N", "161.0601": "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False", "161.09631": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "162.0554": "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2", "162.0914": "Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO", "163.06274": "Theoretical m/z 163.062786, Mass diff 0 (0.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False", "164.07106": "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True", "164.10716": "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO", "166.08664": "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True", "166.12283": "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO", "167.09418": "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False", "178.08673": "Theoretical m/z 178.086252, Mass diff 0 (2.69 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-3H]+, Rule of HR True", "178.12309": "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO", "180.08443": "Theoretical m/z 180.084695, Mass diff 0 (0 ppm), Formula C10H14NS", "180.10194": "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True", "190.1227": "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO", "192.10233": "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2", "206.11787": "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True", "212.11047": "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS", "240.10542": "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True"}, "num_peaks": "93", "compound_name": "Clethodim_1", "retention_time": 6.687163, "precursor_mz": 360.1401, "collision_energy": "", "peaks_json": [[89.0422, 26517.0], [91.05441, 49957.0], [92.04956, 6055.0], [93.0575, 11783.0], [93.07003, 33788.0], [94.06519, 21009.0], [95.04928, 65958.0], [95.0856, 11343.0], [96.04461, 77264.0], [98.06032, 83926.0], [103.05439, 27407.0], [105.04505, 6981.0], [105.07019, 30263.0], [106.06516, 86354.0], [107.04936, 34964.0], [107.08563, 8621.0], [108.0446, 28107.0], [108.08108, 167346.0], [109.0651, 32723.0], [110.06014, 31720.0], [110.09671, 12453.0], [111.04435, 12775.0], [111.06791, 6651.0], [114.05498, 7671.0], [114.0916, 11353.0], [115.0543, 6778.0], [117.05739, 8001.0], [117.06997, 20495.0], [118.06519, 20951.0], [119.04944, 18911.0], [119.06059, 9053.0], [119.0857, 23128.0], [120.04463, 7579.0], [120.081, 8457.0], [121.06487, 56724.0], [122.06016, 65198.0], [122.09673, 13384.0], [123.04433, 7289.0], [124.03934, 5264.0], [124.07605, 20748.0], [127.02138, 23658.0], [128.06201, 5671.0], [129.07021, 5839.0], [131.0731, 6698.0], [131.08559, 5362.0], [132.08089, 18560.0], [133.06488, 10377.0], [133.10155, 8105.0], [134.06033, 147188.0], [134.09659, 13221.0], [135.08049, 8346.0], [136.03949, 70010.0], [136.07568, 371565.0], [136.11234, 9112.0], [137.05997, 23108.0], [138.05496, 9422.0], [138.09154, 20890.0], [144.08099, 5145.0], [145.0649, 6292.0], [146.06033, 26112.0], [146.09634, 7672.0], [147.04402, 77322.0], [147.08089, 12959.0], [148.0759, 20412.0], [149.04733, 5916.0], [149.06003, 102646.0], [150.05499, 6525.0], [150.09151, 15556.0], [150.12804, 6161.0], [152.07053, 18217.0], [158.04488, 6800.0], [160.07613, 16467.0], [160.11201, 5212.0], [161.0601, 8950.0], [161.09631, 9597.0], [162.0554, 6952.0], [162.0914, 19731.0], [163.06274, 15231.0], [164.07106, 350022.0], [164.10716, 16374.0], [166.08664, 512799.0], [166.12283, 13211.0], [167.09418, 26398.0], [173.50754, 5344.0], [178.08673, 16500.0], [178.12309, 12987.0], [180.08443, 5978.0], [180.10194, 6844.0], [190.1227, 6425.0], [192.10233, 16067.0], [206.11787, 6696.0], [212.11047, 16431.0], [240.10542, 8682.0]]}, {"scannumber": "7016", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H26NO3ClS", "inchikey": "SILSDTWXNBZOGF-KUZBFYBWSA-N", "inchi": "", "smiles": "CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.0422": "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True", "91.05464": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.05774": "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N", "93.07027": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.06543": "Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N", "95.04953": "Theoretical m/z 95.049142, Mass diff 0 (4.08 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.04461": "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True", "98.06032": "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True", "103.05467": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.07019": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.06545": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "107.08593": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.0446": "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True", "108.08108": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.0651": "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True", "110.06044": "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True", "114.0916": "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True", "117.07031": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "121.06523": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.06016": "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True", "122.09673": "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N", "124.07605": "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True", "127.02138": "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True", "133.10155": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.06033": "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO", "134.09659": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "135.08092": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "136.07613": "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO", "136.11234": "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N", "137.05997": "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True", "138.05539": "Theoretical m/z 138.054961, Mass diff 0 (3.11 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True", "138.09154": "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO", "146.06033": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "146.09682": "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N", "147.04449": "Theoretical m/z 147.044547, Mass diff 0 (0.38 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False", "147.06795": "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO", "147.08089": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "148.0759": "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO", "149.06003": "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True", "150.09151": "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO", "152.07103": "Theoretical m/z 152.070611, Mass diff 0 (2.75 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True", "161.0601": "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False", "161.09631": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "162.09196": "Theoretical m/z 162.091889, Mass diff -0.001 (0 ppm), Formula C10H12NO", "163.06331": "Theoretical m/z 163.062786, Mass diff 0.001 (3.21 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False", "164.07106": "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True", "164.10716": "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO", "166.08664": "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True", "166.12283": "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO", "167.09418": "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False", "177.07883": "Theoretical m/z 177.078427, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-4H]+, Rule of HR False", "178.12309": "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO", "179.09425": "Theoretical m/z 179.094077, Mass diff 0 (0.97 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-2H]+, Rule of HR False", "180.10194": "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True", "190.1227": "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO", "192.10233": "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2", "206.11787": "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True", "208.13387": "Theoretical m/z 208.133213, Mass diff 0.001 (3.16 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-H]+, Rule of HR True", "212.11047": "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS", "240.10542": "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True"}, "num_peaks": "68", "compound_name": "Clethodim_2", "retention_time": 7.277172, "precursor_mz": 360.1401, "collision_energy": "", "peaks_json": [[89.0422, 98238.0], [91.05464, 171745.0], [93.05774, 38046.0], [93.07027, 136004.0], [94.06543, 101832.0], [95.04953, 227900.0], [95.08585, 40869.0], [96.04461, 221541.0], [98.06032, 529705.0], [103.05467, 131256.0], [105.07019, 127685.0], [106.06545, 53082.0], [107.04936, 136788.0], [107.08593, 34588.0], [108.0446, 65341.0], [108.08108, 867554.0], [109.0651, 107578.0], [110.06044, 125419.0], [111.04435, 54097.0], [111.06822, 33474.0], [114.0916, 70953.0], [117.07031, 92684.0], [118.06553, 57896.0], [119.04944, 77592.0], [119.0857, 101869.0], [120.081, 44118.0], [121.06523, 314215.0], [122.06016, 283363.0], [122.09673, 58647.0], [124.07605, 110151.0], [127.02138, 108658.0], [133.10155, 43604.0], [134.06033, 82368.0], [134.09659, 80374.0], [135.08092, 42793.0], [136.07613, 1946515.0], [136.11234, 44348.0], [137.05997, 112159.0], [138.05539, 37327.0], [138.09154, 107538.0], [146.06033, 140672.0], [146.09682, 35123.0], [147.04449, 448482.0], [147.06795, 32058.0], [147.08089, 54066.0], [148.0759, 90038.0], [149.06003, 660024.0], [150.09151, 33706.0], [152.07103, 119001.0], [161.0601, 46725.0], [161.09631, 40686.0], [162.09196, 88271.0], [163.06331, 31458.0], [164.07106, 2144695.0], [164.10716, 97593.0], [166.08664, 3133889.0], [166.12283, 98337.0], [167.09418, 133413.0], [177.07883, 31343.0], [178.12309, 80524.0], [179.09425, 38320.0], [180.10194, 39682.0], [190.1227, 42958.0], [192.10233, 115116.0], [206.11787, 45529.0], [208.13387, 37258.0], [212.11047, 103531.0], [240.10542, 87328.0]]}, {"scannumber": "1358", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H8N5O2ClS", "inchikey": "PGOOBECODWQEAB-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(NN(=O)=O)NCc1cnc(s1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.01702": "Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True", "131.96729": "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True", "146.97801": "Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True", "169.05435": "Theoretical m/z 169.054248, Mass diff 0 (0.6 ppm), SMILES N1=CSC(=C1)CNC(=NC)N, Annotation [C6H10N4S-H]+, Rule of HR True", "174.9729": "Theoretical m/z 174.973286, Mass diff 0 (0 ppm), Formula C5H4ClN2OS", "203.01552": "Theoretical m/z 203.015278, Mass diff 0 (1.19 ppm), SMILES ClC1=NC=C(S1)CNC(=NC)N, Annotation [C6H9ClN4S-H]+, Rule of HR True", "206.01546": "Theoretical m/z 206.015486, Mass diff -0.001 (0 ppm), Formula C6H9ClN3OS", "250.01668": "Theoretical m/z 250.016004, Mass diff 0.001 (2.7 ppm), SMILES O=N(=O)NC(=NC)NCC=1SC(Cl)=NC1, Annotation [C6H8ClN5O2S+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Clothianidin", "retention_time": 2.767634, "precursor_mz": 250.0162, "collision_energy": "", "peaks_json": [[113.01702, 68898.0], [131.96729, 1556136.0], [146.97801, 24619.0], [168.04659, 701063.0], [169.05435, 2394222.0], [172.98125, 33776.0], [174.9729, 46060.0], [203.01552, 30320.0], [204.02304, 121736.0], [206.01546, 199604.0], [220.01871, 34828.0], [250.01668, 782407.0]]}, {"scannumber": "4651", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H13N4O2ClS", "inchikey": "YXKMMRDKEKCERS-UHFFFAOYSA-N", "inchi": "", "smiles": "N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"108.01175": "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", "216.03249": "Theoretical m/z 216.032306, Mass diff 0 (0.85 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3-H]+, Rule of HR True", "218.0482": "Theoretical m/z 218.047956, Mass diff 0 (1.12 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3+H]+, Rule of HR True", "225.11369": "Theoretical m/z 225.114021, Mass diff 0 (0 ppm), Formula C13H13N4", "233.06017": "Theoretical m/z 233.059399, Mass diff -0.001 (0 ppm), Formula C11H10ClN4", "251.07034": "Theoretical m/z 251.069964, Mass diff -0.001 (0 ppm), Formula C11H12ClN4O", "261.09036": "Theoretical m/z 261.090699, Mass diff 0 (0 ppm), Formula C13H14ClN4", "325.052": "Theoretical m/z 325.052046, Mass diff 0 (0.14 ppm), SMILES N#CC1=NC(Cl)=C(C=2C=CC(=CC2)C)N1S(=O)(=O)N(C)C, Annotation [C13H13ClN4O2S+H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Cyazofamid", "retention_time": 6.824718, "precursor_mz": 325.0526, "collision_energy": "", "peaks_json": [[108.01175, 7160721.0], [216.03249, 215458.0], [217.0407, 634975.0], [218.0482, 106134.0], [225.11369, 156877.0], [226.12143, 91884.0], [233.06017, 429313.0], [251.07034, 448093.0], [251.10664, 310661.0], [261.09036, 1553497.0], [279.10236, 522333.0], [325.052, 1817226.0], [325.14325, 121241.0], [325.23611, 85648.0]]}, {"scannumber": "2873", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H9N4OCl2F3S", "inchikey": "FNELVJVBIYMIMC-UHFFFAOYSA-N", "inchi": "", "smiles": "N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"212.94865": "Theoretical m/z 212.948017, Mass diff 0.001 (2.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True", "227.9595": "Theoretical m/z 227.958912, Mass diff 0.001 (2.58 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True", "240.95441": "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True", "254.9706": "Theoretical m/z 254.969812, Mass diff 0.001 (3.09 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True", "263.97287": "Theoretical m/z 263.973142, Mass diff 0 (0 ppm), Formula C11H4Cl2N3O", "271.93167": "Theoretical m/z 271.931535, Mass diff -0.001 (0 ppm), Formula C8H3Cl2F3NS", "288.95517": "Theoretical m/z 288.954162, Mass diff 0.001 (3.49 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N2N=C(C=C2)C, Annotation [C11H7Cl2F3N2-5H]+, Rule of HR True", "288.96835": "Theoretical m/z 288.968391, Mass diff -0.001 (0 ppm), Formula C12H3Cl2N4O", "323.93817": "Theoretical m/z 323.937683, Mass diff -0.001 (0 ppm), Formula C10H3Cl2F3N3S", "350.94952": "Theoretical m/z 350.949363, Mass diff 0 (0.45 ppm), SMILES O=S(C(=CNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False"}, "num_peaks": "11", "compound_name": "Ethiprole", "retention_time": 5.828761, "precursor_mz": 396.991, "collision_energy": "", "peaks_json": [[212.94865, 522963.0], [227.9595, 466048.0], [240.95441, 720208.0], [254.9706, 13822754.0], [263.97287, 158454.0], [271.93167, 238242.0], [288.95517, 162603.0], [288.96835, 478467.0], [315.97946, 548987.0], [323.93817, 233169.0], [350.94952, 1933706.0]]}, {"scannumber": "3176", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H18O5S", "inchikey": "IRCMYGHHKLLGHV-GFCCVEGCSA-N", "inchi": "", "smiles": "CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"121.06523": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "149.09618": "Theoretical m/z 149.096098, Mass diff 0 (0.55 ppm), SMILES O1C=2C=CC=CC2C(C)(C)C1, Annotation [C10H12O+H]+, Rule of HR True", "161.0601": "Theoretical m/z 161.059701, Mass diff 0 (2.48 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-3H]+, Rule of HR True", "162.0676": "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-2H]+, Rule of HR False", "163.07561": "Theoretical m/z 163.075351, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-H]+, Rule of HR True", "179.07047": "Theoretical m/z 179.07027, Mass diff 0 (1.12 ppm), SMILES OC1=CC=C2OC(O)C(C2=C1)(C)C, Annotation [C10H12O3-H]+, Rule of HR True", "241.05281": "Theoretical m/z 241.052906, Mass diff 0 (0.4 ppm), SMILES O=S(=O)(OC1=CC=C2OCC(C2=C1)(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True", "259.06424": "Theoretical m/z 259.063459, Mass diff 0.001 (3.01 ppm), SMILES O=S(=O)(OC1=CC=C2OC(O)C(C2=C1)(C)C)C, Annotation [C11H14O5S+H]+, Rule of HR True", "287.09497": "Theoretical m/z 287.09477, Mass diff 0 (0.7 ppm), SMILES O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C, Annotation [C13H18O5S+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Ethofumesate", "retention_time": 6.01901, "precursor_mz": 287.0957, "collision_energy": "", "peaks_json": [[121.06523, 2086509.0], [149.09618, 158152.0], [161.0601, 278315.0], [162.0676, 51729.0], [163.07561, 321436.0], [179.07047, 102226.0], [241.05281, 803837.0], [259.06424, 3450423.0], [277.07498, 105295.0], [287.09497, 1000737.0]]}, {"scannumber": "4022", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H17N3OS", "inchikey": "LMVPQMGRYSRMIW-KRWDZBQOSA-N", "inchi": "", "smiles": "CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True", "118.05279": "Theoretical m/z 118.052548, Mass diff 0 (2.05 ppm), SMILES C=1C=CC(=CC1)NNC, Annotation [C7H10N2-4H]+, Rule of HR False", "120.081": "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC(C=1C=CC=CC1)C, Annotation [C8H11N-H]+, Rule of HR True", "124.07605": "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO", "133.07642": "Theoretical m/z 133.076573, Mass diff 0 (0 ppm), Formula C8H9N2", "134.07159": "Theoretical m/z 134.071277, Mass diff 0 (2.33 ppm), SMILES N=CNNC=1C=CC=CC1, Annotation [C7H9N3-H]+, Rule of HR True", "158.07153": "Theoretical m/z 158.071822, Mass diff 0 (0 ppm), Formula C9H8N3", "161.07108": "Theoretical m/z 161.070932, Mass diff 0 (0.92 ppm), SMILES O=C(NN)C(C=1C=CC=CC1)C, Annotation [C9H12N2O-3H]+, Rule of HR True", "165.04834": "Theoretical m/z 165.048089, Mass diff 0 (1.52 ppm), SMILES S(C)CNNC=1C=CC=CC1, Annotation [C8H12N2S-3H]+, Rule of HR True", "170.09679": "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N", "194.09637": "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N", "195.09152": "Theoretical m/z 195.092223, Mass diff 0 (0 ppm), Formula C13H11N2", "211.12321": "Theoretical m/z 211.123523, Mass diff 0 (0 ppm), Formula C14H15N2", "219.09235": "Theoretical m/z 219.092223, Mass diff -0.001 (0 ppm), Formula C15H11N2", "236.11884": "Theoretical m/z 236.118219, Mass diff 0.001 (2.63 ppm), SMILES N(=CNNC=1C=CC=CC1)C(C=2C=CC=CC2)C, Annotation [C15H17N3-3H]+, Rule of HR True", "237.04855": "Theoretical m/z 237.048644, Mass diff 0 (0 ppm), Formula C14H9N2S"}, "num_peaks": "23", "compound_name": "Fenamidone", "retention_time": 6.626915, "precursor_mz": 312.1172, "collision_energy": "", "peaks_json": [[92.0498, 32114948.0], [103.05439, 9639649.0], [104.04984, 654872.0], [118.05279, 339058.0], [120.081, 4707760.0], [124.07605, 564026.0], [133.06364, 333596.0], [133.07642, 2035568.0], [134.07159, 10042268.0], [150.02492, 4123380.0], [158.07153, 1565433.0], [161.07108, 557286.0], [165.04834, 2679578.0], [170.09679, 350930.0], [194.09637, 1767185.0], [195.09152, 465030.0], [206.08372, 504328.0], [207.06779, 429040.0], [211.12321, 535099.0], [219.09235, 850480.0], [221.0947, 1138537.0], [236.11884, 5452674.0], [237.04855, 688489.0]]}, {"scannumber": "3428", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4N4OCl2F6S", "inchikey": "ZOCSXAVNDGMNBV-UHFFFAOYSA-N", "inchi": "", "smiles": "N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.96982": "Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True", "139.99144": "Theoretical m/z 139.991306, Mass diff 0 (0.96 ppm), SMILES N#CC1=NNC=C1S=O, Annotation [C4H3N3OS-H]+, Rule of HR True", "212.94781": "Theoretical m/z 212.948017, Mass diff 0 (0.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True", "221.00912": "Theoretical m/z 221.008783, Mass diff 0 (1.53 ppm), SMILES FC(F)(F)C1=CC=C(NCN)C(Cl)=C1, Annotation [C8H8ClF3N2-3H]+, Rule of HR True", "227.95949": "Theoretical m/z 227.958912, Mass diff 0.001 (2.54 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True", "228.96689": "Theoretical m/z 228.966737, Mass diff 0 (0.67 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N]+, Rule of HR False", "229.97443": "Theoretical m/z 229.974562, Mass diff 0 (0.57 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N+H]+, Rule of HR True", "238.95135": "Theoretical m/z 238.951092, Mass diff 0 (1.08 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-4H]+, Rule of HR False", "239.95872": "Theoretical m/z 239.958917, Mass diff 0 (0.82 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-3H]+, Rule of HR True", "240.95441": "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True", "246.00426": "Theoretical m/z 246.004032, Mass diff 0 (0.93 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-H]+, Rule of HR True", "246.98785": "Theoretical m/z 246.9886, Mass diff 0 (0 ppm), Formula C9H3ClF3N2O", "249.00337": "Theoretical m/z 249.00425, Mass diff 0 (0 ppm), Formula C9H5ClF3N2O", "252.98164": "Theoretical m/z 252.981406, Mass diff -0.001 (0 ppm), Formula C8H5ClF3N2S", "253.96179": "Theoretical m/z 253.961987, Mass diff 0 (0.77 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-4H]+, Rule of HR False", "254.96948": "Theoretical m/z 254.969812, Mass diff 0 (1.3 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True", "255.97771": "Theoretical m/z 255.977637, Mass diff 0 (0.29 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-2H]+, Rule of HR False", "256.92007": "Theoretical m/z 256.920636, Mass diff 0 (0 ppm), Formula C8H2Cl2F3S", "257.96988": "Theoretical m/z 257.970427, Mass diff 0 (0 ppm), Formula C9H3ClF2N3S", "258.00436": "Theoretical m/z 258.004022, Mass diff 0 (1.31 ppm), SMILES N#CC=NN(C1=CC=C(C=C1Cl)C(F)(F)F)C, Annotation [C10H7ClF3N3-3H]+, Rule of HR True", "262.96518": "Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S", "263.94986": "Theoretical m/z 263.949772, Mass diff -0.001 (0 ppm), Formula C9H2ClF3NOS", "264.95398": "Theoretical m/z 264.954162, Mass diff 0 (0.69 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-5H]+, Rule of HR True", "265.00839": "Theoretical m/z 265.008809, Mass diff 0 (0 ppm), Formula C11H3F6O", "266.97012": "Theoretical m/z 266.969812, Mass diff 0 (1.15 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-3H]+, Rule of HR True", "270.00439": "Theoretical m/z 270.004047, Mass diff 0 (1.27 ppm), SMILES N#CC1=NN(C=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H5ClF3N3-H]+, Rule of HR True", "270.92358": "Theoretical m/z 270.924653, Mass diff 0.001 (0 ppm), Formula H2Cl2F5N4OS", "280.97632": "Theoretical m/z 280.976321, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2OS", "281.98138": "Theoretical m/z 281.980726, Mass diff 0.001 (2.32 ppm), SMILES N#CC=NNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F, Annotation [C9H4Cl2F3N3+H]+, Rule of HR True", "285.01489": "Theoretical m/z 285.014942, Mass diff 0 (0.18 ppm), SMILES N#CC1=NN(C(N)=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4-H]+, Rule of HR True", "287.96118": "Theoretical m/z 287.962148, Mass diff 0 (0 ppm), Formula C7H3ClF4N3OS", "289.97687": "Theoretical m/z 289.977798, Mass diff 0 (0 ppm), Formula C7H5ClF4N3OS", "305.97165": "Theoretical m/z 305.97157, Mass diff -0.001 (0 ppm), Formula C10H4ClF3N3OS", "314.97189": "Theoretical m/z 314.971904, Mass diff -0.001 (0 ppm), Formula C11H3ClF3N4S", "332.98279": "Theoretical m/z 332.981922, Mass diff 0.001 (2.61 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-H]+, Rule of HR True", "341.94772": "Theoretical m/z 341.947712, Mass diff 0 (0.02 ppm), SMILES O=SC=1C=NN(C1N)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C10H6Cl2F3N3OS-H]+, Rule of HR True", "350.94775": "Theoretical m/z 350.948047, Mass diff 0 (0.85 ppm), SMILES N#CC1=NN(C(N)=C1S)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True"}, "num_peaks": "44", "compound_name": "Fipronil", "retention_time": 6.367518, "precursor_mz": 436.9474, "collision_energy": "", "peaks_json": [[85.96982, 4313.0], [113.00444, 3712.0], [113.98832, 5133.0], [139.99144, 7362.0], [212.94781, 4882.0], [221.00912, 225249.0], [227.95949, 26131.0], [228.96689, 57334.0], [229.97443, 5477.0], [238.95135, 20431.0], [239.95872, 31698.0], [240.95441, 5173.0], [246.00426, 38514.0], [246.98785, 4361.0], [249.00337, 20177.0], [252.98164, 49955.0], [253.96179, 34002.0], [254.96948, 369569.0], [255.97771, 5120.0], [256.92007, 8581.0], [257.96988, 6310.0], [258.00436, 15884.0], [262.96518, 141114.0], [263.94986, 4319.0], [264.95398, 10810.0], [265.00839, 13074.0], [266.97012, 5374.0], [270.00439, 13928.0], [270.92358, 71148.0], [277.9621, 52537.0], [280.97632, 110429.0], [281.98138, 13157.0], [284.00772, 9139.0], [285.01489, 32296.0], [287.96118, 3855.0], [289.97687, 181252.0], [305.97165, 38958.0], [314.97189, 30271.0], [315.97946, 17897.0], [319.98468, 18911.0], [332.98279, 23894.0], [341.94772, 7327.0], [350.94775, 6206.0], [367.95102, 6446.0]]}, {"scannumber": "3663", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H13N3O2F4S", "inchikey": "IANUJLZYFUDJIH-UHFFFAOYSA-N", "inchi": "", "smiles": "Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"124.05603": "Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN", "152.0509": "Theoretical m/z 152.050617, Mass diff 0 (1.86 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True", "152.08713": "Theoretical m/z 152.087009, Mass diff 0 (0.8 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN-H]+, Rule of HR True", "194.09782": "Theoretical m/z 194.097568, Mass diff 0 (1.3 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True", "364.07422": "Theoretical m/z 364.073744, Mass diff 0 (1.31 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)COC2=NN=C(S2)C(F)(F)F, Annotation [C14H13F4N3O2S+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Flufenacet", "retention_time": 6.476889, "precursor_mz": 364.0744, "collision_energy": "", "peaks_json": [[124.05603, 201655.0], [152.0509, 5487354.0], [152.08713, 528888.0], [194.09782, 19271964.0], [364.07422, 2107439.0]]}, {"scannumber": "7986", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H21N2O2ClS", "inchikey": "XGWIJUOSCAQSSV-XHDPSFHLSA-N", "inchi": "", "smiles": "CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"115.0543": "Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True", "116.06212": "Theoretical m/z 116.062054, Mass diff 0 (0.57 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False", "117.05739": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "125.01533": "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "140.04968": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "143.06068": "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "153.03435": "Theoretical m/z 153.03404, Mass diff -0.001 (0 ppm), Formula C11H5O", "159.06828": "Theoretical m/z 159.068414, Mass diff 0 (0 ppm), Formula C10H9NO", "168.05769": "Theoretical m/z 168.057453, Mass diff 0 (1.41 ppm), SMILES ClC1=CC=C(C=C1)CC(N)C, Annotation [C9H12ClN-H]+, Rule of HR True", "176.02615": "Theoretical m/z 176.026158, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)CC(NC)C, Annotation [C10H14ClN-7H]+, Rule of HR True", "194.03688": "Theoretical m/z 194.036722, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)CC1=CC=C(Cl)C=C1, Annotation [C10H12ClNO-3H]+, Rule of HR True", "210.01369": "Theoretical m/z 210.013869, Mass diff 0 (0.85 ppm), SMILES ClC1=CC=C(C=C1)C(S)C(NC)C, Annotation [C10H14ClNS-5H]+, Rule of HR True", "228.02509": "Theoretical m/z 228.024443, Mass diff 0.001 (2.84 ppm), SMILES O=C1SC(C2=CC=C(Cl)C=C2)C(N1)C, Annotation [C10H10ClNOS+H]+, Rule of HR True"}, "num_peaks": "18", "compound_name": "Hexythiazox", "retention_time": 7.46046, "precursor_mz": 353.1096, "collision_energy": "", "peaks_json": [[115.0543, 1419536.0], [116.06212, 1728574.0], [117.05739, 141175.0], [125.01533, 77703.0], [132.08089, 464129.0], [133.06488, 142255.0], [133.08878, 1059309.0], [140.04968, 116606.0], [141.05769, 118308.0], [143.06068, 285902.0], [151.03107, 3098662.0], [153.03435, 252766.0], [159.06828, 444319.0], [168.05769, 6763262.0], [176.02615, 779438.0], [194.03688, 1165217.0], [210.01369, 101590.0], [228.02509, 203533.0]]}, {"scannumber": "6090", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H14N2O2S", "inchikey": "XIGAUIHYSDTJHW-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.05748": "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-2H]+, Rule of HR False", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "136.02161": "Theoretical m/z 136.021543, Mass diff 0 (0.49 ppm), SMILES N1=CSC=2C=CC=CC12, Annotation [C7H5NS+H]+, Rule of HR True", "148.0759": "Theoretical m/z 148.075687, Mass diff 0 (1.44 ppm), SMILES O=C(N(C=1C=CC=CC1)C)C, Annotation [C9H11NO-H]+, Rule of HR True", "152.01669": "Theoretical m/z 152.016462, Mass diff 0 (1.5 ppm), SMILES OC1=NC=2C=CC=CC2S1, Annotation [C7H5NOS+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Mefenacet", "retention_time": 7.143147, "precursor_mz": 299.0857, "collision_energy": "", "peaks_json": [[91.05441, 4904942.0], [93.07003, 396728.0], [95.04928, 309109.0], [103.05439, 240325.0], [105.05748, 315163.0], [118.06553, 748880.0], [120.081, 20302168.0], [136.02161, 2145909.0], [148.0759, 2833957.0], [152.01669, 272045.0]]}, {"scannumber": "1880", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H13NO7S", "inchikey": "KPUREKXXPHOJQT-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "94.02896": "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO", "95.01298": "Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True", "104.01339": "Theoretical m/z 104.013639, Mass diff 0 (0 ppm), Formula C6H2NO", "107.0131": "Theoretical m/z 107.013304, Mass diff 0 (0 ppm), Formula C6H3O2", "108.02079": "Theoretical m/z 108.020578, Mass diff 0 (1.96 ppm), SMILES O=CCC(=O)CCC, Annotation [C6H10O2-6H]+, Rule of HR False", "111.04435": "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=C1CC(=O)CCC1, Annotation [C6H8O2-H]+, Rule of HR True", "119.01284": "Theoretical m/z 119.013304, Mass diff 0 (0 ppm), Formula C7H3O2", "122.02398": "Theoretical m/z 122.023655, Mass diff 0 (2.67 ppm), SMILES O=N(=O)C=1C=CC=CC1, Annotation [C6H5NO2-H]+, Rule of HR True", "136.03949": "Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2", "154.97983": "Theoretical m/z 154.98029, Mass diff 0 (0 ppm), Formula C6H3O3S", "166.0137": "Theoretical m/z 166.014033, Mass diff 0 (0 ppm), Formula C7H4NO4", "170.00336": "Theoretical m/z 170.003074, Mass diff -0.001 (0 ppm), Formula C13N", "182.0032": "Theoretical m/z 182.003211, Mass diff 0 (0.06 ppm), SMILES O=CC1=CC=C(C=C1)S(=O)(=O)C, Annotation [C8H8O3S-2H]+, Rule of HR False", "214.06305": "Theoretical m/z 214.062445, Mass diff 0.001 (2.83 ppm), SMILES O=C(C=1C=CC=CC1)C2C(=O)CCCC2=O, Annotation [C13H12O3-2H]+, Rule of HR False", "216.00862": "Theoretical m/z 216.008553, Mass diff -0.001 (0 ppm), Formula C14H2NO2", "227.99644": "Theoretical m/z 227.996128, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C(C=C1N(=O)=O)S(=O)(=O)C, Annotation [C8H7NO5S-H]+, Rule of HR True", "260.02258": "Theoretical m/z 260.022883, Mass diff 0 (0 ppm), Formula C9H10NO6S", "275.03772": "Theoretical m/z 275.037805, Mass diff 0 (0 ppm), Formula C14H11O4S", "293.04776": "Theoretical m/z 293.047809, Mass diff 0 (0.17 ppm), SMILES O=C(C1=CC=C(C=C1)S(=O)(=O)C)C2C(=O)CCCC2=O, Annotation [C14H14O5S-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Mesotrione", "retention_time": 4.438974, "precursor_mz": 340.0492, "collision_energy": "", "peaks_json": [[92.0498, 20384.0], [94.02896, 22521.0], [95.01298, 42541.0], [104.01339, 1414098.0], [107.0131, 68271.0], [108.02079, 22960.0], [111.04435, 27776.0], [119.01284, 29585.0], [122.02398, 38301.0], [136.03949, 15704.0], [154.97983, 175640.0], [166.0137, 179306.0], [170.00336, 47194.0], [182.0032, 34021.0], [214.06305, 78325.0], [216.00862, 81842.0], [227.99644, 875193.0], [260.02258, 25724.0], [275.03772, 37760.0], [293.04776, 19676.0], [294.05606, 18376.0]]}, {"scannumber": "2365", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H21N5OS", "inchikey": "DDUIUBPJPOKOMV-UHFFFAOYSA-N", "inchi": "", "smiles": "COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "103.03277": "Theoretical m/z 103.032446, Mass diff 0 (3.15 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True", "108.05575": "Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "125.0825": "Theoretical m/z 125.082177, Mass diff 0 (2.58 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-3H]+, Rule of HR True", "150.07768": "Theoretical m/z 150.077417, Mass diff 0 (1.75 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-3H]+, Rule of HR True", "152.09319": "Theoretical m/z 152.093067, Mass diff 0 (0.81 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-H]+, Rule of HR True", "156.03424": "Theoretical m/z 156.033847, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S-H]+, Rule of HR True", "156.05936": "Theoretical m/z 156.058999, Mass diff 0 (2.31 ppm), SMILES N=C(SC)NC=NC(C)C, Annotation [C6H13N3S-3H]+, Rule of HR True", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "170.04977": "Theoretical m/z 170.049488, Mass diff 0 (1.66 ppm), SMILES N=C1NC(N=C(SC)N1)=NC, Annotation [C5H9N5S-H]+, Rule of HR True", "198.08067": "Theoretical m/z 198.080783, Mass diff 0 (0.57 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S-H]+, Rule of HR True", "212.09639": "Theoretical m/z 212.096439, Mass diff 0 (0.23 ppm), SMILES N=1C(=NC)NC(=NC(C)C)NC1SC, Annotation [C8H15N5S-H]+, Rule of HR True", "230.10741": "Theoretical m/z 230.107008, Mass diff 0 (1.75 ppm), SMILES N=C1NC(N=C(SC)N1)=NCCCOC, Annotation [C8H15N5OS+H]+, Rule of HR True", "240.1284": "Theoretical m/z 240.127735, Mass diff 0.001 (2.77 ppm), SMILES N=1C(=NCCC)NC(=NC(C)C)NC1SC, Annotation [C10H19N5S-H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Methoprotryne", "retention_time": 4.953537, "precursor_mz": 272.1545, "collision_energy": "", "peaks_json": [[91.03273, 1224280.0], [103.03277, 469421.0], [108.05575, 1098439.0], [116.0279, 2387399.0], [125.0825, 7238442.0], [150.07768, 1073510.0], [152.09319, 544524.0], [156.03424, 386143.0], [156.05936, 523005.0], [158.04967, 579874.0], [170.04977, 30639952.0], [198.08067, 12326767.0], [212.09639, 2176296.0], [230.10741, 452827.0], [240.1284, 1276547.0]]}, {"scannumber": "1932", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H14N4OS", "inchikey": "FOXFZRUHNHCZPX-UHFFFAOYSA-N", "inchi": "", "smiles": "CSc1nnc(c(=O)n1N)C(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.08886": "Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False", "87.00137": "Theoretical m/z 87.001146, Mass diff 0 (2.58 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-3H]+, Rule of HR True", "89.01718": "Theoretical m/z 89.016796, Mass diff 0 (4.32 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-H]+, Rule of HR True", "95.06072": "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2", "96.04461": "Theoretical m/z 96.044389, Mass diff 0 (2.3 ppm), SMILES O=CC(=N)C(C)C, Annotation [C5H9NO-3H]+, Rule of HR True", "97.06514": "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O=CCC(C)(C)C, Annotation [C6H12O-3H]+, Rule of HR True", "99.09205": "Theoretical m/z 99.091671, Mass diff 0 (3.83 ppm), SMILES N(N)=CC(C)(C)C, Annotation [C5H12N2-H]+, Rule of HR True", "104.02791": "Theoretical m/z 104.027691, Mass diff 0 (2.11 ppm), SMILES N=C(SC)NN, Annotation [C2H7N3S-H]+, Rule of HR True", "109.07641": "Theoretical m/z 109.076021, Mass diff 0 (3.57 ppm), SMILES N(N=CC(C)(C)C)=C, Annotation [C6H12N2-3H]+, Rule of HR True", "110.06014": "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True", "114.03733": "Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS", "114.99636": "Theoretical m/z 114.996057, Mass diff 0 (2.64 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True", "117.01186": "Theoretical m/z 117.011707, Mass diff 0 (1.31 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055282, Mass diff 0 (3.32 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-5H]+, Rule of HR True", "124.08718": "Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3", "125.07124": "Theoretical m/z 125.070932, Mass diff 0 (2.46 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-3H]+, Rule of HR True", "125.0825": "Theoretical m/z 125.082721, Mass diff 0 (0 ppm), Formula C5H9N4", "126.10277": "Theoretical m/z 126.103122, Mass diff 0 (0 ppm), Formula C6H12N3", "131.03888": "Theoretical m/z 131.038593, Mass diff 0 (2.19 ppm), SMILES N(N=C(SC)NN)=C, Annotation [C3H8N4S-H]+, Rule of HR True", "139.03265": "Theoretical m/z 139.032439, Mass diff 0 (1.52 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-5H]+, Rule of HR True", "139.09824": "Theoretical m/z 139.097818, Mass diff 0 (3.04 ppm), SMILES N(N=CC(C)(C)C)=CNN, Annotation [C6H14N4-3H]+, Rule of HR True", "141.04825": "Theoretical m/z 141.048089, Mass diff 0 (1.14 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-3H]+, Rule of HR True", "143.06389": "Theoretical m/z 143.063739, Mass diff 0 (1.05 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-H]+, Rule of HR True", "145.05458": "Theoretical m/z 145.054792, Mass diff 0 (0 ppm), Formula C4H9N4S", "153.07755": "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES O=C1C(=NN=CN1N)C(C)C, Annotation [C6H10N4O-H]+, Rule of HR True", "154.04378": "Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S", "155.06427": "Theoretical m/z 155.063745, Mass diff 0.001 (3.39 ppm), SMILES N(N=CC(C)(C)C)=CSC, Annotation [C7H14N2S-3H]+, Rule of HR True", "156.05936": "Theoretical m/z 156.059543, Mass diff 0 (0 ppm), Formula C6H10N3S", "157.04344": "Theoretical m/z 157.043559, Mass diff 0 (0 ppm), Formula C6H9N2OS", "157.05453": "Theoretical m/z 157.054792, Mass diff 0 (0 ppm), Formula C5H9N4S", "168.02261": "Theoretical m/z 168.023158, Mass diff 0 (0 ppm), Formula C6H6N3OS", "170.07477": "Theoretical m/z 170.07464, Mass diff 0 (0.77 ppm), SMILES N(N=C(SC)N)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True", "171.05882": "Theoretical m/z 171.058658, Mass diff 0 (0.95 ppm), SMILES O=CC(=NN=CS)C(C)(C)C, Annotation [C7H12N2OS-H]+, Rule of HR True", "171.07022": "Theoretical m/z 171.069894, Mass diff 0 (1.9 ppm), SMILES SC(=NN=CC(C)(C)C)NN, Annotation [C6H14N4S-3H]+, Rule of HR True", "182.03879": "Theoretical m/z 182.038263, Mass diff 0.001 (2.9 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-3H]+, Rule of HR True", "184.05394": "Theoretical m/z 184.053913, Mass diff 0 (0.15 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-H]+, Rule of HR True", "187.10153": "Theoretical m/z 187.101184, Mass diff 0 (1.85 ppm), SMILES N(N=C(SC)NN)=CC(C)(C)C, Annotation [C7H16N4S-H]+, Rule of HR True", "215.09644": "Theoretical m/z 215.096113, Mass diff 0 (1.52 ppm), SMILES O=C1C(=NN=C(SC)N1N)C(C)(C)C, Annotation [C8H14N4OS+H]+, Rule of HR True"}, "num_peaks": "62", "compound_name": "Metribuzin", "retention_time": 4.458099, "precursor_mz": 215.0965, "collision_energy": "", "peaks_json": [[85.08886, 22454.0], [87.00137, 169483.0], [88.00926, 84542.0], [89.01718, 426359.0], [95.06072, 92527.0], [96.04461, 50118.0], [97.06514, 96987.0], [98.05901, 20223.0], [99.09205, 39234.0], [104.02791, 100681.0], [108.06841, 101836.0], [109.07641, 56085.0], [110.06014, 53533.0], [110.08431, 26239.0], [114.03733, 55997.0], [114.99636, 118244.0], [115.0202, 36933.0], [116.01549, 91102.0], [117.01186, 22228.0], [123.05569, 75674.0], [123.07951, 19671.0], [124.06344, 40346.0], [124.08718, 18832.0], [125.07124, 54613.0], [125.0825, 115086.0], [126.10277, 28501.0], [129.03598, 19818.0], [130.03105, 252134.0], [131.0276, 22354.0], [131.03888, 1631897.0], [139.03265, 27241.0], [139.09824, 52072.0], [140.04034, 101100.0], [141.03566, 33429.0], [141.04825, 19469.0], [143.06389, 91872.0], [144.03552, 36694.0], [145.05458, 227341.0], [147.91982, 56049.0], [147.93188, 52360.0], [147.93575, 42677.0], [147.94106, 55028.0], [153.07755, 94895.0], [154.04378, 27710.0], [155.05132, 25496.0], [155.06427, 49916.0], [156.05936, 708006.0], [157.04344, 120558.0], [157.05453, 30768.0], [168.02261, 18988.0], [170.07477, 29338.0], [171.05882, 968992.0], [171.07022, 30976.0], [171.08282, 34546.0], [172.07808, 172693.0], [173.50877, 74710.0], [182.03879, 33707.0], [183.04619, 29308.0], [184.05394, 333698.0], [186.08231, 47791.0], [187.10153, 1851092.0], [215.09644, 112225.0]]}, {"scannumber": "2407", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5S", "inchikey": "AAEVYOVXGOFMJO-UHFFFAOYSA-N", "inchi": "", "smiles": "CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05572": "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True", "113.0825": "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CNC(=N)SC, Annotation [C3H7N3S-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True", "144.05917": "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(S)NC=NC(C)C, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04646": "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(S)NC(=NC(C)C)N1, Annotation [C6H11N5S+H]+, Rule of HR True", "200.09659": "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Prometryne", "retention_time": 4.990861, "precursor_mz": 242.1439, "collision_energy": "", "peaks_json": [[85.05116, 4457818.0], [91.03273, 8009682.0], [96.05572, 6069758.0], [102.03746, 367626.0], [110.04619, 4165152.0], [110.0716, 444450.0], [113.0825, 1093208.0], [116.0279, 11189147.0], [138.07761, 4951850.0], [144.05917, 3781341.0], [158.04646, 408855.0], [158.04967, 34215304.0], [173.50693, 425480.0], [186.08095, 16656961.0], [200.09659, 2036050.0]]}, {"scannumber": "8415", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25N2OClS", "inchikey": "DWFZBUWUXWZWKD-UHFFFAOYSA-N", "inchi": "", "smiles": "O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"147.11726": "Theoretical m/z 147.116825, Mass diff 0 (2.96 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True", "309.0834": "Theoretical m/z 309.082289, Mass diff 0.001 (3.6 ppm), SMILES O=C1NN=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C1Cl, Annotation [C15H17ClN2OS+H]+, Rule of HR True", "365.14478": "Theoretical m/z 365.14488, Mass diff 0 (0.27 ppm), SMILES O=C1C(Cl)=C(SCC2=CC=C(C=C2)C(C)(C)C)C=NN1C(C)(C)C, Annotation [C19H25ClN2OS+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Pyridaben", "retention_time": 7.556859, "precursor_mz": 365.1459, "collision_energy": "", "peaks_json": [[147.11726, 1746679.0], [309.0834, 39061400.0], [365.14478, 6893662.0]]}, {"scannumber": "1608", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H15N5S", "inchikey": "MGLWZSOBALDPEK-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN=c1nc(SC)[nH]c(=NCC)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05597": "Theoretical m/z 96.05562, Mass diff 0 (3.65 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=CNC(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "124.08718": "Theoretical m/z 124.086923, Mass diff 0 (2.07 ppm), SMILES N(=CNC=NCC)CC, Annotation [C6H13N3-3H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1N=CNC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "144.05917": "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(SC)NC=NCC, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "166.10905": "Theoretical m/z 166.108722, Mass diff 0 (1.97 ppm), SMILES N1=CNC(=NCC)NC1=NCC, Annotation [C7H13N5-H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(SC)NC(=NCC)N1, Annotation [C6H11N5S+H]+, Rule of HR True", "214.11266": "Theoretical m/z 214.112089, Mass diff 0.001 (2.67 ppm), SMILES N=1C(=NCC)NC(=NCC)NC1SC, Annotation [C8H15N5S+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Simetryn", "retention_time": 3.75983, "precursor_mz": 214.1124, "collision_energy": "", "peaks_json": [[91.03273, 299056.0], [96.05597, 10435853.0], [102.03746, 159989.0], [113.0825, 349517.0], [116.0279, 6039216.0], [124.08718, 4340512.0], [138.07761, 424357.0], [144.05917, 2698291.0], [158.04967, 123923.0], [166.10905, 576911.0], [186.08095, 411980.0], [214.11266, 506708.0]]}, {"scannumber": "2110", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H10N4O3Cl2F2S", "inchikey": "OORLZFUTLGXMEF-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.03084": "Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True", "109.9793": "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN", "111.99506": "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN", "127.99009": "Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO", "136.99023": "Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2", "139.00583": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "145.95616": "Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N", "146.00066": "Theoretical m/z 146.000881, Mass diff 0 (0 ppm), Formula C5H5ClNO2", "146.96414": "Theoretical m/z 146.964055, Mass diff -0.001 (0 ppm), Formula H2Cl2FN4", "149.04001": "Theoretical m/z 149.039521, Mass diff 0 (3.28 ppm), SMILES O=C1NN=C(N1C(F)F)C, Annotation [C4H5F2N3O]+, Rule of HR False", "155.00107": "Theoretical m/z 155.001671, Mass diff 0 (0 ppm), Formula CHF2N4O3", "157.95639": "Theoretical m/z 157.95588, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(N)C(Cl)=C1, Annotation [C6H5Cl2N-3H]+, Rule of HR True", "163.96677": "Theoretical m/z 163.96745, Mass diff 0 (0 ppm), Formula HClF2N3O3", "172.96719": "Theoretical m/z 172.966775, Mass diff 0 (2.4 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-3H]+, Rule of HR True", "173.95125": "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO", "173.97466": "Theoretical m/z 173.9746, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-2H]+, Rule of HR False", "175.96661": "Theoretical m/z 175.966994, Mass diff 0 (0 ppm), Formula C6H4Cl2NO", "178.01723": "Theoretical m/z 178.0172, Mass diff -0.001 (0 ppm), Formula C8H5ClN3", "180.03255": "Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3", "182.01176": "Theoretical m/z 182.012114, Mass diff 0 (0 ppm), Formula C7H5ClN3O", "186.98276": "Theoretical m/z 186.983434, Mass diff 0 (0 ppm), Formula C2H2ClF2N4O2", "190.97755": "Theoretical m/z 190.977893, Mass diff 0 (0 ppm), Formula C6H5Cl2N2O", "198.94617": "Theoretical m/z 198.946044, Mass diff 0 (0.63 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True", "200.96233": "Theoretical m/z 200.961694, Mass diff 0.001 (3.16 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-3H]+, Rule of HR True", "212.00275": "Theoretical m/z 212.00338, Mass diff 0 (0 ppm), Formula C10H8Cl2N", "213.9933": "Theoretical m/z 213.993326, Mass diff 0 (0.12 ppm), SMILES ClC=1C=C(Cl)C(=CC1N)NN=CC, Annotation [C8H9Cl2N3-3H]+, Rule of HR True", "218.9523": "Theoretical m/z 218.952821, Mass diff 0 (0 ppm), Formula C7H2Cl2FN2O", "221.02235": "Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O", "222.03113": "Theoretical m/z 222.031494, Mass diff 0 (0 ppm), Formula C9H5FN3O3", "223.03876": "Theoretical m/z 223.039806, Mass diff 0 (0 ppm), Formula C6H9ClFN4O2", "226.96516": "Theoretical m/z 226.965973, Mass diff 0 (0 ppm), Formula C8HClFN2O3", "232.00861": "Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O", "245.96388": "Theoretical m/z 245.964863, Mass diff 0 (0 ppm), Formula C5H4Cl2F2N3O2", "246.97118": "Theoretical m/z 246.972201, Mass diff 0 (0 ppm), Formula C8H2ClF2N2O3", "256.99966": "Theoretical m/z 256.999134, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True", "258.00772": "Theoretical m/z 258.006959, Mass diff 0.001 (2.95 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O]+, Rule of HR False", "271.01935": "Theoretical m/z 271.019281, Mass diff 0 (0.26 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True", "273.035": "Theoretical m/z 273.034931, Mass diff 0 (0.25 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-H]+, Rule of HR True", "279.98544": "Theoretical m/z 279.98506, Mass diff 0 (1.36 ppm), SMILES O=C1N(N=CN1C(F)F)C2=CC=C(Cl)C=C2Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True", "286.99054": "Theoretical m/z 286.989709, Mass diff 0.001 (2.89 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True", "287.99789": "Theoretical m/z 287.997534, Mass diff 0 (1.24 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-2H]+, Rule of HR False", "289.03033": "Theoretical m/z 289.030385, Mass diff 0 (0 ppm), Formula C10H8ClF2N4O2", "306.99692": "Theoretical m/z 306.99596, Mass diff 0.001 (3.13 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True", "336.99271": "Theoretical m/z 336.992353, Mass diff 0 (1.06 ppm), SMILES O=C1NC(=NN1C2=CC(NS(=O)(=O)C)=C(Cl)C=C2Cl)C, Annotation [C10H10Cl2N4O3S+H]+, Rule of HR True"}, "num_peaks": "48", "compound_name": "Sulfentrazone", "retention_time": 4.825635, "precursor_mz": 386.99, "collision_energy": "", "peaks_json": [[92.03084, 36986.0], [109.9793, 24541.0], [111.99506, 13105.0], [127.99009, 18850.0], [136.99023, 73690.0], [139.00583, 127950.0], [145.95616, 142592.0], [146.00066, 61013.0], [146.96414, 17631.0], [149.04001, 58665.0], [155.00107, 516575.0], [157.95639, 179021.0], [163.96677, 638082.0], [172.96719, 294246.0], [173.50693, 15383.0], [173.95125, 25670.0], [173.97466, 222766.0], [175.96661, 26415.0], [178.01723, 464585.0], [180.03255, 13838.0], [182.01176, 108423.0], [186.98276, 774653.0], [190.97755, 43534.0], [198.94617, 336099.0], [200.96233, 30494.0], [212.00275, 22753.0], [213.9933, 128858.0], [218.9523, 26640.0], [221.02235, 12118.0], [222.03113, 12834.0], [223.03876, 132014.0], [226.96516, 14865.0], [232.00861, 308335.0], [245.96388, 122236.0], [246.97118, 31675.0], [256.99966, 41655.0], [258.00772, 138182.0], [271.01935, 68960.0], [272.02798, 110904.0], [273.035, 1123625.0], [274.04276, 16257.0], [279.98544, 298347.0], [286.99054, 64325.0], [287.99789, 19349.0], [289.03033, 15241.0], [306.99692, 72556.0], [308.00412, 68794.0], [336.99271, 19232.0]]}, {"scannumber": "2407", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5S", "inchikey": "IROINLKCQGIITA-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN=c1nc([nH]c(n1)SC)NC(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CN=C(SC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True", "144.05917": "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N(C=NCC)=C(SC)N, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04646": "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N1)N, Annotation [C4H7N5S+H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=1C(N=C(N)NC1SC)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True", "200.09659": "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(S)NC(=N1)NC(C)(C)C, Annotation [C7H13N5S+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Terbutryn", "retention_time": 4.990861, "precursor_mz": 242.1439, "collision_energy": "", "peaks_json": [[85.05116, 4457818.0], [91.03273, 8009682.0], [96.05572, 6069758.0], [102.03746, 367626.0], [110.04619, 4165152.0], [110.0716, 444450.0], [113.0825, 1093208.0], [116.0279, 11189147.0], [138.07761, 4951850.0], [144.05917, 3781341.0], [158.04646, 408855.0], [158.04967, 34215304.0], [173.50693, 425480.0], [186.08095, 16656961.0], [200.09659, 2036050.0]]}, {"scannumber": "1232", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H7N3S", "inchikey": "WJCNZQLZVWNLKY-UHFFFAOYSA-N", "inchi": "", "smiles": "c1scc(n1)c1nc2c([nH]1)cccc2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "131.06062": "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True", "143.06068": "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True", "158.07153": "Theoretical m/z 158.071277, Mass diff 0 (1.6 ppm), SMILES N(=C)CC1=NC=2C=CC=CC2N1, Annotation [C9H9N3-H]+, Rule of HR True", "170.07179": "Theoretical m/z 170.071277, Mass diff 0.001 (3.01 ppm), SMILES N(=C)C(=C)C1=NC=2C=CC=CC2N1, Annotation [C10H9N3-H]+, Rule of HR True", "175.03255": "Theoretical m/z 175.032444, Mass diff 0 (0.61 ppm), SMILES SC=CC1=NC=2C=CC=CC2N1, Annotation [C9H8N2S-H]+, Rule of HR True", "202.04396": "Theoretical m/z 202.043348, Mass diff 0.001 (3.03 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3N2, Annotation [C10H7N3S+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Thiabendazole", "retention_time": 2.44406, "precursor_mz": 202.0437, "collision_energy": "", "peaks_json": [[92.0498, 482307.0], [131.06062, 3699935.0], [143.06068, 408061.0], [158.07153, 301732.0], [170.07179, 139529.0], [175.03255, 9873992.0], [202.04396, 3731232.0]]}, {"scannumber": "1685", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H9N4ClS", "inchikey": "HOKKPVIRMVDYPB-UHFFFAOYSA-N", "inchi": "", "smiles": "N#CN=C1SCCN1Cc1ccc(nc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-3H]+, Rule of HR True", "91.04182": "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-2H]+, Rule of HR False", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Thiacloprid", "retention_time": 4.159843, "precursor_mz": 253.0315, "collision_energy": "", "peaks_json": [[90.03403, 1177314.0], [91.04182, 256154.0], [98.99973, 1052050.0], [108.0446, 146293.0], [126.01085, 11655971.0], [144.02113, 633179.0]]}, {"scannumber": "1108", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H10N5O3ClS", "inchikey": "NWWZPOKUUAIXIW-UHFFFAOYSA-N", "inchi": "", "smiles": "CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"131.96729": "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True", "174.9729": "Theoretical m/z 174.972741, Mass diff 0 (0.91 ppm), SMILES ClC1=NC=C(S1)CNCO, Annotation [C5H7ClN2OS-3H]+, Rule of HR True", "181.0547": "Theoretical m/z 181.054792, Mass diff 0 (0 ppm), Formula C7H9N4S", "211.06477": "Theoretical m/z 211.064808, Mass diff 0 (0.18 ppm), SMILES N=C1N(C)COCN1CC=2SC=NC2, Annotation [C8H12N4OS-H]+, Rule of HR True", "245.02655": "Theoretical m/z 245.025837, Mass diff 0.001 (2.91 ppm), SMILES ClC1=NC=C(S1)CN2C(=N)N(C)COC2, Annotation [C8H11ClN4OS-H]+, Rule of HR True", "248.02554": "Theoretical m/z 248.02605, Mass diff 0 (0 ppm), Formula C8H11ClN3O2S", "292.02722": "Theoretical m/z 292.026564, Mass diff 0.001 (2.25 ppm), SMILES O=N(=O)N=C1N(C)COCN1CC=2SC(Cl)=NC2, Annotation [C8H10ClN5O3S+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Thiamethoxam", "retention_time": 2.35524, "precursor_mz": 292.0273, "collision_energy": "", "peaks_json": [[131.96729, 856494.0], [174.9729, 61417.0], [180.04681, 65222.0], [181.0547, 129376.0], [210.05699, 499700.0], [211.06477, 3262623.0], [245.02655, 33196.0], [246.0343, 359117.0], [248.02554, 112237.0], [292.02722, 584625.0]]}, {"scannumber": "2638", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H7N3S", "inchikey": "DQJCHOQLCLEDLL-UHFFFAOYSA-N", "inchi": "", "smiles": "Cc1cccc2c1n1cnnc1s2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "109.01101": "Theoretical m/z 109.010646, Mass diff 0 (3.33 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True", "119.06059": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "129.04501": "Theoretical m/z 129.044723, Mass diff 0 (2.23 ppm), SMILES N=CNC=1C=CC=CC1C, Annotation [C8H10N2-5H]+, Rule of HR True", "130.04021": "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3", "136.02161": "Theoretical m/z 136.021549, Mass diff 0 (0.45 ppm), SMILES S1C=2C=CC=CC2NC1, Annotation [C7H7NS-H]+, Rule of HR True", "137.01691": "Theoretical m/z 137.017344, Mass diff 0 (0 ppm), Formula C6H5N2S", "163.03258": "Theoretical m/z 163.032444, Mass diff 0 (0.84 ppm), SMILES N=C1SC2=CC=CC(=C2N1)C, Annotation [C8H8N2S-H]+, Rule of HR True", "190.04391": "Theoretical m/z 190.043348, Mass diff 0.001 (2.96 ppm), SMILES N=1N=C2SC3=CC=CC(=C3N2C1)C, Annotation [C9H7N3S+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Tricyclazole", "retention_time": 5.514598, "precursor_mz": 190.0439, "collision_energy": "", "peaks_json": [[92.0498, 1103195.0], [109.01101, 3220386.0], [119.06059, 619856.0], [127.02138, 192273.0], [129.04501, 178061.0], [130.04021, 316945.0], [136.02161, 16492967.0], [137.01691, 212259.0], [163.03258, 14491751.0], [190.04391, 4390148.0]]}, {"scannumber": "2801", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12N2OCl2", "inchikey": "NHOWDZOIZKMVAI-KRWDZBQOSA-N", "inchi": "", "smiles": "Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"129.01041": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "140.02657": "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True", "156.06877": "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2", "157.07619": "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2", "164.0265": "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True", "165.07053": "Theoretical m/z 165.070425, Mass diff -0.001 (0 ppm), Formula C13H9", "178.07843": "Theoretical m/z 178.07825, Mass diff -0.001 (0 ppm), Formula C14H10", "183.0555": "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True", "185.07138": "Theoretical m/z 185.070942, Mass diff 0 (2.37 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-H]+, Rule of HR True", "189.07033": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "192.02161": "Theoretical m/z 192.021066, Mass diff 0.001 (2.83 ppm), SMILES ClC=1C=CC=CC1C(O)C(=C)C=N, Annotation [C10H10ClNO-3H]+, Rule of HR True", "192.04518": "Theoretical m/z 192.044882, Mass diff 0 (1.55 ppm), SMILES ClC=1C=CC=CC1CCC=NC=N, Annotation [C10H11ClN2-2H]+, Rule of HR False", "199.0313": "Theoretical m/z 199.030908, Mass diff 0 (1.97 ppm), SMILES ClC=1C=CC=CC1CC=2C=CC=CC2, Annotation [C13H11Cl-3H]+, Rule of HR True", "204.08092": "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N", "205.06487": "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O", "206.07339": "Theoretical m/z 206.073652, Mass diff 0 (0 ppm), Formula C12H13ClN", "216.08105": "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N", "217.06558": "Theoretical m/z 217.06534, Mass diff -0.001 (0 ppm), Formula C16H9O", "219.0323": "Theoretical m/z 219.031971, Mass diff 0 (1.5 ppm), SMILES ClC=1C=CC=CC1C(O)C=2C=NC=NC2, Annotation [C11H9ClN2O-H]+, Rule of HR True", "223.03162": "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True", "225.04663": "Theoretical m/z 225.046548, Mass diff 0 (0.36 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-3H]+, Rule of HR True", "231.0923": "Theoretical m/z 231.092223, Mass diff -0.001 (0 ppm), Formula C16H11N2", "232.07594": "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO", "232.99239": "Theoretical m/z 232.991937, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-3H]+, Rule of HR True", "235.00783": "Theoretical m/z 235.007587, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True", "238.04195": "Theoretical m/z 238.041808, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-5H]+, Rule of HR True", "240.05751": "Theoretical m/z 240.057458, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-3H]+, Rule of HR True", "241.04176": "Theoretical m/z 241.041467, Mass diff 0 (1.22 ppm), SMILES ClC=1C=CC=CC1C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13ClO-3H]+, Rule of HR True", "243.09258": "Theoretical m/z 243.091668, Mass diff 0.001 (3.75 ppm), SMILES N=1C=NC=C(C1)C(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2-3H]+, Rule of HR True", "250.04214": "Theoretical m/z 250.041808, Mass diff 0 (1.33 ppm), SMILES ClC=1C=CC=CC1C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClN-5H]+, Rule of HR True", "251.0031": "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True", "251.02657": "Theoretical m/z 251.026368, Mass diff -0.001 (0 ppm), Formula C16H8ClO", "252.03401": "Theoretical m/z 252.033647, Mass diff 0 (1.44 ppm), SMILES ClC=1C=CC=CC1C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15ClO-6H]+, Rule of HR False", "259.00827": "Theoretical m/z 259.007593, Mass diff 0.001 (2.62 ppm), SMILES ClC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12Cl2-3H]+, Rule of HR True", "259.08661": "Theoretical m/z 259.086603, Mass diff 0 (0.03 ppm), SMILES OC(C=1C=NC=NC1)(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2O-3H]+, Rule of HR True", "266.03717": "Theoretical m/z 266.036712, Mass diff 0 (1.72 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-5H]+, Rule of HR True", "267.04504": "Theoretical m/z 267.044537, Mass diff 0 (1.88 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-4H]+, Rule of HR False", "267.06848": "Theoretical m/z 267.068353, Mass diff 0 (0.48 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15ClN2-3H]+, Rule of HR True", "268.05276": "Theoretical m/z 268.052362, Mass diff 0 (1.49 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-3H]+, Rule of HR True", "276.03445": "Theoretical m/z 276.034137, Mass diff 0 (1.13 ppm), SMILES ClC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13Cl2N-H]+, Rule of HR True", "277.0527": "Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-3H]+, Rule of HR True", "279.06857": "Theoretical m/z 279.068348, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-H]+, Rule of HR True"}, "num_peaks": "60", "compound_name": "Fenarimol", "retention_time": 6.876775, "precursor_mz": 331.0412, "collision_energy": "", "peaks_json": [[129.01041, 62692.0], [138.99483, 4713270.0], [139.00581, 348352.0], [140.02657, 87193.0], [149.01559, 101793.0], [156.06877, 160067.0], [157.07619, 145321.0], [160.97346, 447898.0], [161.97681, 363570.0], [164.0265, 120667.0], [165.07053, 109460.0], [178.07843, 118150.0], [183.0555, 74353.0], [184.06332, 56066.0], [185.07138, 63091.0], [189.07033, 2498508.0], [192.02161, 92048.0], [192.04518, 47251.0], [199.0313, 150848.0], [200.03886, 96007.0], [203.07297, 92058.0], [204.08092, 678200.0], [205.06487, 253030.0], [205.08929, 197254.0], [206.07339, 64967.0], [212.03918, 81877.0], [216.08105, 187436.0], [217.06558, 157687.0], [219.0323, 135275.0], [220.0406, 48463.0], [223.03162, 1274143.0], [224.03886, 340107.0], [225.04663, 54849.0], [231.0923, 53552.0], [232.07594, 380360.0], [232.09967, 52199.0], [232.99239, 244669.0], [233.08405, 997290.0], [235.00783, 124586.0], [238.04195, 729158.0], [240.05751, 690775.0], [241.04176, 517674.0], [241.06586, 115853.0], [242.08463, 143951.0], [243.09258, 198185.0], [250.04214, 378960.0], [251.0031, 434485.0], [251.02657, 76166.0], [251.05006, 585923.0], [252.03401, 1565574.0], [259.00827, 2379846.0], [259.08661, 47950.0], [266.03717, 318342.0], [267.04504, 216878.0], [267.06848, 215642.0], [268.05276, 3869425.0], [276.03445, 91579.0], [277.0527, 143152.0], [278.06161, 515869.0], [279.06857, 114232.0]]}, {"scannumber": "3202", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H17N4Cl", "inchikey": "RQDJADAKIFFEKQ-IBGZPJMESA-N", "inchi": "", "smiles": "N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060378, Mass diff 0 (1.69 ppm), SMILES N#CC(C=1C=CC=CC1)(C)CN, Annotation [C10H12N2-5H]+, Rule of HR True", "163.0309": "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"}, "num_peaks": "9", "compound_name": "Fenbuconazole", "retention_time": 7.045859, "precursor_mz": 337.1223, "collision_energy": "", "peaks_json": [[89.03882, 491858.0], [91.05441, 1708709.0], [103.05439, 763259.0], [125.01532, 31583906.0], [128.062, 614101.0], [129.07021, 1018109.0], [139.0309, 716816.0], [155.06064, 335216.0], [163.0309, 736285.0]]}, {"scannumber": "3422", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H8N5OCl2F", "inchikey": "IJJVMEJXYNJXOJ-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"108.02471": "Theoretical m/z 108.0244, Mass diff 0 (2.87 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-3H]+, Rule of HR True", "123.99523": "Theoretical m/z 123.994851, Mass diff 0 (3.05 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "126.03514": "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO", "158.97679": "Theoretical m/z 158.976831, Mass diff -0.001 (0 ppm), Formula C7H5Cl2", "163.03033": "Theoretical m/z 163.030216, Mass diff 0 (0.7 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC12, Annotation [C8H5FN2O-H]+, Rule of HR True", "181.04097": "Theoretical m/z 181.040188, Mass diff -0.001 (0 ppm), Formula C11H5N2O", "243.01224": "Theoretical m/z 243.012529, Mass diff 0 (0 ppm), Formula C13H5ClFN2", "244.01985": "Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO", "251.97818": "Theoretical m/z 251.978308, Mass diff 0 (0 ppm), Formula C12H5Cl2FN", "272.01474": "Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3, Annotation [C14H8ClFN2O-2H]+, Rule of HR False", "278.98978": "Theoretical m/z 278.988672, Mass diff 0.001 (3.97 ppm), SMILES FC1=CC=C(N=CNC2=CC=C(Cl)C=C2Cl)C=C1, Annotation [C13H9Cl2FN2-3H]+, Rule of HR True", "279.97287": "Theoretical m/z 279.97268, Mass diff 0 (0.68 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1Cl)C=2C=CC=C(F)C2, Annotation [C13H8Cl2FNO-3H]+, Rule of HR True", "306.98392": "Theoretical m/z 306.98357, Mass diff 0 (1.14 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3Cl, Annotation [C14H7Cl2FN2O-H]+, Rule of HR True", "313.02911": "Theoretical m/z 313.02868, Mass diff 0 (1.37 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3, Annotation [C15H10ClFN4O-3H]+, Rule of HR True", "331.97888": "Theoretical m/z 331.978825, Mass diff 0 (0.16 ppm), SMILES O=C(C=1C=CC=C(F)C1)N(C2=CC=C(Cl)C=C2Cl)CNC=N, Annotation [C15H12Cl2FN3O-7H]+, Rule of HR True", "349.00613": "Theoretical m/z 349.005359, Mass diff 0.001 (2.21 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3Cl, Annotation [C15H9Cl2FN4O-H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Fluquinconazole", "retention_time": 7.093534, "precursor_mz": 376.0173, "collision_energy": "", "peaks_json": [[108.02471, 848273.0], [123.99523, 983397.0], [126.03514, 85852.0], [158.97679, 294325.0], [163.03033, 1264696.0], [181.04097, 120423.0], [195.05714, 105799.0], [243.01224, 134077.0], [244.01985, 783328.0], [251.97818, 94741.0], [272.01474, 3792436.0], [278.98978, 1325774.0], [279.97287, 100928.0], [287.02576, 171499.0], [306.98392, 7738432.0], [313.02911, 148350.0], [314.03632, 96754.0], [324.99539, 291864.0], [331.97888, 91552.0], [339.01056, 449848.0], [349.00613, 731296.0], [349.98984, 271485.0]]}, {"scannumber": "1408", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H13N3OF2", "inchikey": "JWUCHKBSVLQQCO-INIZCTEOSA-N", "inchi": "", "smiles": "Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"109.04492": "Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True", "113.03991": "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO", "123.02419": "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC=1C=CC=CC1CO, Annotation [C7H7FO-3H]+, Rule of HR True", "137.03973": "Theoretical m/z 137.039728, Mass diff 0 (0.02 ppm), SMILES FC=1C=CC=CC1C(O)C, Annotation [C8H9FO-3H]+, Rule of HR True", "165.06996": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "194.05283": "Theoretical m/z 194.052629, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-6H]+, Rule of HR False", "195.06081": "Theoretical m/z 195.060454, Mass diff 0 (1.82 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-5H]+, Rule of HR True", "215.0668": "Theoretical m/z 215.06669, Mass diff 0 (0.51 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2F)C, Annotation [C14H12F2-3H]+, Rule of HR True"}, "num_peaks": "11", "compound_name": "Flutriafol", "retention_time": 5.240544, "precursor_mz": 302.1111, "collision_energy": "", "peaks_json": [[109.04492, 5549990.0], [113.03991, 603136.0], [123.02199, 197823.0], [123.02419, 14667272.0], [123.03517, 2231147.0], [137.03973, 187845.0], [165.06996, 216662.0], [194.05283, 196543.0], [195.06081, 577107.0], [214.05884, 311976.0], [215.0668, 353163.0]]}, {"scannumber": "1202", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H8N2O", "inchikey": "UYJUZNLFJAWNEZ-UHFFFAOYSA-N", "inchi": "", "smiles": "c1coc(c1)c1nc2c([nH]1)cccc2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "118.05279": "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False", "119.06059": "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2+H]+, Rule of HR True", "128.04956": "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True", "129.04501": "Theoretical m/z 129.044717, Mass diff 0 (2.27 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-3H]+, Rule of HR True", "129.05762": "Theoretical m/z 129.057303, Mass diff 0 (2.46 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-2H]+, Rule of HR False", "130.06528": "Theoretical m/z 130.065128, Mass diff 0 (1.17 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-H]+, Rule of HR True", "131.06062": "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True", "143.06068": "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060373, Mass diff 0 (1.72 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-3H]+, Rule of HR True", "156.06877": "Theoretical m/z 156.068198, Mass diff 0.001 (3.67 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-2H]+, Rule of HR False", "157.07619": "Theoretical m/z 157.076023, Mass diff 0 (1.06 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-H]+, Rule of HR True", "185.0714": "Theoretical m/z 185.070936, Mass diff 0 (2.51 ppm), SMILES N=1C=2C=CC=CC2NC1C=3OC=CC3, Annotation [C11H8N2O+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Fuberidazole", "retention_time": 2.456748, "precursor_mz": 185.0715, "collision_energy": "", "peaks_json": [[92.0498, 2714348.0], [103.05439, 924742.0], [118.05279, 1356359.0], [119.06059, 1561269.0], [128.04956, 416024.0], [129.04501, 934098.0], [129.05762, 1711080.0], [130.06528, 5627980.0], [131.06062, 2006719.0], [142.05298, 1703655.0], [143.06068, 769483.0], [155.06064, 2222038.0], [156.06877, 35950644.0], [157.07619, 39653584.0], [185.0714, 6790632.0]]}, {"scannumber": "1619", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H18N3OCl", "inchikey": "UFNOUKDBUJZYDE-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"}, "num_peaks": "4", "compound_name": "Cyproconazole_1", "retention_time": 6.138374, "precursor_mz": 292.122, "collision_energy": "", "peaks_json": [[89.03882, 111896.0], [125.01532, 6537308.0], [138.99483, 329090.0], [139.00581, 166501.0]]}, {"scannumber": "1786", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H18N3OCl", "inchikey": "UFNOUKDBUJZYDE-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"}, "num_peaks": "4", "compound_name": "Cyproconazole_2", "retention_time": 6.36811, "precursor_mz": 292.1225, "collision_energy": "", "peaks_json": [[89.03882, 144933.0], [125.01532, 8553550.0], [138.99483, 403028.0], [139.00581, 198856.0]]}, {"scannumber": "2657", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H19N3OCl2", "inchikey": "URDNHJIVMYZFRT-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"122.99965": "Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.9556": "Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "174.97104": "Theoretical m/z 174.971745, Mass diff 0 (0 ppm), Formula C7H5Cl2O", "186.97108": "Theoretical m/z 186.971745, Mass diff 0 (0 ppm), Formula C8H5Cl2O", "199.00793": "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"}, "num_peaks": "11", "compound_name": "Diclobutrazol", "retention_time": 6.830443, "precursor_mz": 328.0983, "collision_energy": "", "peaks_json": [[122.99965, 485826.0], [125.01532, 529574.0], [137.01562, 496542.0], [158.97626, 45675696.0], [164.03891, 599051.0], [172.9556, 1689517.0], [172.99223, 1044544.0], [174.97104, 486149.0], [186.97108, 498843.0], [190.96622, 746907.0], [199.00793, 579087.0]]}, {"scannumber": "4342", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H17N3O3Cl2", "inchikey": "BQYJATMQXGBDHF-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "139.00626": "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2", "141.01048": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "153.07042": "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9", "181.06517": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "187.03149": "Theoretical m/z 187.031453, Mass diff -0.001 (0 ppm), Formula C12H8Cl", "215.02702": "Theoretical m/z 215.026368, Mass diff -0.001 (0 ppm), Formula C13H8ClO", "216.03418": "Theoretical m/z 216.03468, Mass diff 0 (0 ppm), Formula C10H12Cl2N", "223.00838": "Theoretical m/z 223.008131, Mass diff -0.001 (0 ppm), Formula C12H9Cl2", "251.0031": "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C)C=C1, Annotation [C13H10Cl2O-H]+, Rule of HR True", "264.98291": "Theoretical m/z 264.981775, Mass diff 0.001 (4.28 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)CO)C=C1, Annotation [C13H10Cl2O2-3H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Difenoconazole", "retention_time": 7.351549, "precursor_mz": 406.0727, "collision_energy": "", "peaks_json": [[129.07021, 341601.0], [139.00626, 338485.0], [141.01048, 334473.0], [152.06247, 924840.0], [153.07042, 500230.0], [181.06517, 598188.0], [187.03149, 1315167.0], [188.03915, 3752594.0], [215.02702, 454036.0], [216.03418, 363614.0], [223.00838, 2665156.0], [251.0031, 32513990.0], [264.98291, 3756956.0]]}, {"scannumber": "3119", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17N3OCl2", "inchikey": "FBOUIAKEJMZPQG-CQSZACIVSA-N", "inchi": "", "smiles": "Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.0807": "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=1C=NN(C1)C(=C)C, Annotation [C5H7N3+H]+, Rule of HR True", "123.00002": "Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.08594": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "148.08749": "Theoretical m/z 148.086923, Mass diff 0.001 (3.83 ppm), SMILES N=1C=NN(C1)C(=C)CC(C)C, Annotation [C8H13N3-3H]+, Rule of HR True", "153.07042": "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9", "158.97679": "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "165.01022": "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO", "166.0183": "Theoretical m/z 166.01903, Mass diff 0 (0 ppm), Formula C6H10Cl2N", "169.10155": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "170.97658": "Theoretical m/z 170.976276, Mass diff 0 (1.78 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2-H]+, Rule of HR True", "172.95621": "Theoretical m/z 172.956095, Mass diff -0.001 (0 ppm), Formula C7H3Cl2O", "172.96719": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "172.99223": "Theoretical m/z 172.991926, Mass diff 0 (1.76 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2+H]+, Rule of HR True", "175.0313": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "179.02609": "Theoretical m/z 179.026368, Mass diff 0 (0 ppm), Formula C10H8ClO", "180.03384": "Theoretical m/z 180.03468, Mass diff 0 (0 ppm), Formula C7H12Cl2N", "182.07175": "Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3", "182.97643": "Theoretical m/z 182.976281, Mass diff 0 (0.81 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-3H]+, Rule of HR True", "184.99236": "Theoretical m/z 184.991932, Mass diff 0 (2.32 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-H]+, Rule of HR True", "185.98766": "Theoretical m/z 185.987186, Mass diff 0 (2.55 ppm), SMILES ClC1=CC=C(C=CN)C(Cl)=C1, Annotation [C8H7Cl2N-H]+, Rule of HR True", "189.0215": "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2", "189.04662": "Theoretical m/z 189.047103, Mass diff 0 (0 ppm), Formula C12H10Cl", "190.02985": "Theoretical m/z 190.029289, Mass diff -0.001 (0 ppm), Formula C13H4NO", "191.02502": "Theoretical m/z 191.024538, Mass diff -0.001 (0 ppm), Formula C12H3N2O", "193.04185": "Theoretical m/z 193.042018, Mass diff 0 (0 ppm), Formula C11H10ClO", "196.99208": "Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2", "203.03725": "Theoretical m/z 203.037601, Mass diff 0 (0 ppm), Formula C11H8ClN2", "203.06287": "Theoretical m/z 203.062209, Mass diff 0.001 (3.25 ppm), SMILES ClC=1C=CC=CC1C=CCC(C)(C)C, Annotation [C13H17Cl-5H]+, Rule of HR True", "205.01678": "Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O", "207.0574": "Theoretical m/z 207.057668, Mass diff 0 (0 ppm), Formula C12H12ClO", "216.03247": "Theoretical m/z 216.032297, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-3H]+, Rule of HR True", "217.0407": "Theoretical m/z 217.040122, Mass diff 0.001 (2.67 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-2H]+, Rule of HR False", "230.04839": "Theoretical m/z 230.0485, Mass diff 0 (0 ppm), Formula C12H9ClN3", "234.04297": "Theoretical m/z 234.042865, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)CO, Annotation [C11H10ClN3O-H]+, Rule of HR True", "240.0096": "Theoretical m/z 240.008985, Mass diff 0.001 (2.56 ppm), SMILES ClC1=CC=C(C=CN2N=CN=C2)C(Cl)=C1, Annotation [C10H7Cl2N3+H]+, Rule of HR True", "252.00932": "Theoretical m/z 252.008976, Mass diff 0 (1.37 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)C)C(Cl)=C1, Annotation [C11H9Cl2N3-H]+, Rule of HR True", "264.0097": "Theoretical m/z 264.009528, Mass diff -0.001 (0 ppm), Formula C12H8Cl2N3", "270.01987": "Theoretical m/z 270.019545, Mass diff 0 (1.21 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CO)C(Cl)=C1, Annotation [C11H9Cl2N3O+H]+, Rule of HR True", "278.02554": "Theoretical m/z 278.024621, Mass diff 0.001 (3.3 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CCC)C(Cl)=C1, Annotation [C13H13Cl2N3-3H]+, Rule of HR True"}, "num_peaks": "52", "compound_name": "Diniconazole", "retention_time": 6.999194, "precursor_mz": 326.0832, "collision_energy": "", "peaks_json": [[87.0807, 115189.0], [110.0716, 52760.0], [123.00002, 65949.0], [136.00755, 116731.0], [137.01562, 125799.0], [141.07028, 87788.0], [143.08594, 53581.0], [145.0649, 52799.0], [148.08749, 54447.0], [150.02344, 61653.0], [153.07042, 57255.0], [154.07816, 75541.0], [158.97679, 4013011.0], [162.0233, 223821.0], [164.03891, 43958.0], [165.01022, 141964.0], [166.0183, 79777.0], [169.10155, 324107.0], [170.97658, 348553.0], [172.95621, 929271.0], [172.96719, 160833.0], [172.99223, 196389.0], [175.0313, 83110.0], [176.03931, 389366.0], [179.02609, 125863.0], [180.03384, 98155.0], [182.07175, 55824.0], [182.97643, 126111.0], [184.99236, 46623.0], [185.98766, 43685.0], [189.0215, 81465.0], [189.04662, 463062.0], [190.02985, 105876.0], [191.02502, 124599.0], [193.04185, 237565.0], [196.99208, 133380.0], [203.03725, 47288.0], [203.06287, 40626.0], [204.07076, 337511.0], [205.01678, 42726.0], [207.0574, 131489.0], [209.9998, 62865.0], [216.03247, 187324.0], [217.0407, 287524.0], [224.01547, 69804.0], [230.04839, 54464.0], [234.04297, 67828.0], [240.0096, 86885.0], [252.00932, 126391.0], [264.0097, 43206.0], [270.01987, 48934.0], [278.02554, 102202.0]]}, {"scannumber": "3124", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H13N3OClF", "inchikey": "ZMYFCFLJBGAQRS-IAGOWNOFSA-N", "inchi": "", "smiles": "Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05464": "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "101.03878": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.01572": "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "113.04023": "Theoretical m/z 113.040268, Mass diff -0.001 (0 ppm), Formula C6H6FO", "119.04978": "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O", "121.04521": "Theoretical m/z 121.044809, Mass diff 0 (3.32 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True", "123.02455": "Theoretical m/z 123.024072, Mass diff 0 (3.89 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True", "129.04501": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "141.01048": "Theoretical m/z 141.010166, Mass diff 0 (2.23 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Epoxiconazole", "retention_time": 6.999194, "precursor_mz": 330.0806, "collision_energy": "", "peaks_json": [[91.05464, 783917.0], [101.03878, 454726.0], [113.01572, 623551.0], [113.04023, 604178.0], [119.04978, 1591248.0], [121.04307, 362239.0], [121.04521, 27069946.0], [123.02455, 5942544.0], [123.03517, 2030362.0], [129.04501, 7068444.0], [138.99483, 468356.0], [141.01048, 1219612.0]]}, {"scannumber": "2581", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H15N3O2Cl2", "inchikey": "DWRKFAJEBUWTQM-UHFFFAOYSA-N", "inchi": "", "smiles": "CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"122.99965": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.01532": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.9556": "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "174.97166": "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True", "190.96622": "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True", "199.00793": "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"}, "num_peaks": "10", "compound_name": "Etaconazole", "retention_time": 6.802904, "precursor_mz": 328.0626, "collision_energy": "", "peaks_json": [[122.99965, 480348.0], [125.01532, 599928.0], [137.01562, 455760.0], [158.97626, 39434140.0], [164.03891, 610435.0], [172.9556, 1469728.0], [172.99223, 970218.0], [174.97166, 597883.0], [190.96622, 527039.0], [199.00793, 567443.0]]}, {"scannumber": "1043", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H19N3O", "inchikey": "BBXXLROWFHWFQY-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCc1c(O)nc(=NCC)[nH]c1C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"93.07027": "Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True", "95.06072": "Theoretical m/z 95.060375, Mass diff 0 (3.63 ppm), SMILES N1=CC=C(NC1)C, Annotation [C5H8N2-H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True", "96.0446": "Theoretical m/z 96.044389, Mass diff 0 (2.2 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True", "97.03999": "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True", "98.06031": "Theoretical m/z 98.060039, Mass diff 0 (2.76 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-H]+, Rule of HR True", "105.07019": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.07314": "Theoretical m/z 107.072949, Mass diff 0 (1.79 ppm), SMILES N=CC(=C)CCCC, Annotation [C7H13N-4H]+, Rule of HR False", "109.0761": "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True", "110.06044": "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES N=C(O)C(=CC)CC, Annotation [C6H11NO-3H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=C1N=CC=C(N1)C, Annotation [C5H7N3+H]+, Rule of HR True", "110.09671": "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True", "112.11221": "Theoretical m/z 112.112072, Mass diff 0 (1.23 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-H]+, Rule of HR True", "114.06642": "Theoretical m/z 114.066188, Mass diff 0 (2.03 ppm), SMILES OC=NC(=NCC)N, Annotation [C4H9N3O-H]+, Rule of HR True", "120.081": "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True", "122.07138": "Theoretical m/z 122.07127, Mass diff 0 (0.9 ppm), SMILES N1=CC=C(NC1=NC)C, Annotation [C6H9N3-H]+, Rule of HR True", "122.09672": "Theoretical m/z 122.096422, Mass diff 0 (2.44 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=NCNC(=C1C)C, Annotation [C6H10N2O-3H]+, Rule of HR True", "138.06627": "Theoretical m/z 138.066181, Mass diff 0 (0.65 ppm), SMILES OC1=NC(=NC)NC(=C1)C, Annotation [C6H9N3O-H]+, Rule of HR True", "140.10709": "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True", "150.10286": "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N=C1N=CC(=CN1)CCCC, Annotation [C8H13N3-H]+, Rule of HR True", "152.08211": "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True", "165.10242": "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES N=CN=C(O)C(=CC)CCCC, Annotation [C9H16N2O-3H]+, Rule of HR True", "166.09755": "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES N=C1N=C(O)C(=CN1)CCCC, Annotation [C8H13N3O-H]+, Rule of HR True", "182.12912": "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True", "193.13402": "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True", "210.15997": "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True"}, "num_peaks": "32", "compound_name": "Ethirimol", "retention_time": 2.246086, "precursor_mz": 210.1608, "collision_energy": "", "peaks_json": [[93.07027, 325229.0], [95.06072, 869968.0], [95.08585, 891568.0], [96.0446, 781962.0], [97.03999, 1008744.0], [98.06031, 16588468.0], [105.07019, 215544.0], [107.07314, 1858556.0], [109.0761, 345145.0], [110.06044, 242964.0], [110.0716, 341679.0], [110.09671, 170712.0], [111.07922, 353713.0], [112.11221, 261603.0], [114.06642, 269861.0], [120.081, 391118.0], [122.07138, 761007.0], [122.08405, 230087.0], [122.09672, 693029.0], [123.05569, 456004.0], [124.06344, 347297.0], [138.06627, 3057256.0], [139.07446, 2046408.0], [140.10709, 14705233.0], [150.10286, 1256237.0], [152.08211, 570565.0], [165.10242, 2897067.0], [166.09755, 407251.0], [167.10577, 1091732.0], [182.12912, 2661313.0], [193.13402, 1554662.0], [210.15997, 2414378.0]]}, {"scannumber": "2543", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H17N3OCl2", "inchikey": "STMIIPIFODONDC-AWEZNQCLSA-N", "inchi": "", "smiles": "CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"115.05463": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "123.00002": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.0157": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "129.01041": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "139.00626": "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2", "146.97656": "Theoretical m/z 146.976286, Mass diff 0 (1.87 ppm), SMILES ClC1=CC=CC(Cl)=C1, Annotation [C6H4Cl2+H]+, Rule of HR True", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "153.01047": "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO", "158.97679": "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "170.97658": "Theoretical m/z 170.976281, Mass diff 0 (1.75 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-3H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "174.97166": "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True", "184.99236": "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True", "188.98734": "Theoretical m/z 188.98685, Mass diff 0 (2.59 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Hexaconazole", "retention_time": 6.793731, "precursor_mz": 314.0833, "collision_energy": "", "peaks_json": [[115.05463, 149487.0], [123.00002, 104704.0], [125.0157, 1580755.0], [129.01041, 156034.0], [136.00755, 162737.0], [139.00626, 458884.0], [146.97656, 554008.0], [149.01559, 424582.0], [150.02344, 1003022.0], [153.01047, 351412.0], [158.97679, 7629371.0], [170.97658, 545468.0], [172.99223, 112377.0], [174.97166, 740773.0], [184.99236, 690533.0], [188.98734, 151249.0]]}, {"scannumber": "3476", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H24N3OCl", "inchikey": "QTYCMDBMOLSEAM-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True", "109.10148": "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True", "115.05463": "Theoretical m/z 115.054229, Mass diff 0 (3.49 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True", "116.06245": "Theoretical m/z 116.062054, Mass diff 0 (3.41 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False", "139.03134": "Theoretical m/z 139.030903, Mass diff 0 (3.15 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "149.01559": "Theoretical m/z 149.015258, Mass diff 0 (2.23 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-5H]+, Rule of HR True", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "163.0309": "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True", "177.04655": "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CCCCC, Annotation [C11H15Cl-5H]+, Rule of HR True", "191.06258": "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)CC2CCCC2, Annotation [C12H15Cl-3H]+, Rule of HR True"}, "num_peaks": "18", "compound_name": "Ipconazole", "retention_time": 7.112235, "precursor_mz": 334.1694, "collision_energy": "", "peaks_json": [[89.03882, 79221.0], [95.08585, 152078.0], [109.10148, 351087.0], [115.05463, 110112.0], [116.06245, 125067.0], [125.01532, 7756546.0], [128.06239, 168573.0], [130.078, 83461.0], [139.03134, 219182.0], [142.07797, 176298.0], [149.01559, 120448.0], [151.03107, 544953.0], [155.06064, 99629.0], [156.09335, 164234.0], [163.0309, 672001.0], [165.04663, 173374.0], [177.04655, 269267.0], [191.06258, 291856.0]]}, {"scannumber": "3161", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H22N3OCl", "inchikey": "XWPZUHJBOLQNMN-UHFFFAOYSA-N", "inchi": "", "smiles": "OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.08585": "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True", "107.08563": "Theoretical m/z 107.085525, Mass diff 0 (0.98 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-5H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "163.0309": "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True", "177.04655": "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC(C)CC, Annotation [C11H15Cl-5H]+, Rule of HR True", "191.06258": "Theoretical m/z 191.062209, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CCCCCC, Annotation [C12H17Cl-5H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Metconazole", "retention_time": 7.017605, "precursor_mz": 320.1538, "collision_energy": "", "peaks_json": [[95.08585, 468079.0], [107.08563, 155599.0], [125.01532, 7873925.0], [128.06239, 109318.0], [139.0309, 414801.0], [141.07028, 83342.0], [142.07797, 413140.0], [151.03107, 437268.0], [156.09335, 90865.0], [163.0309, 398692.0], [165.04663, 82686.0], [177.04655, 645875.0], [191.06258, 194319.0]]}, {"scannumber": "1883", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12N2OClF", "inchikey": "SAPGTCDSBGMXCD-KRWDZBQOSA-N", "inchi": "", "smiles": "Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.03991": "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO", "123.02419": "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True", "123.03554": "Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2", "128.04956": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "129.01041": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "133.0451": "Theoretical m/z 133.044809, Mass diff 0 (2.19 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "140.02657": "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN", "146.06032": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "148.05606": "Theoretical m/z 148.055703, Mass diff 0 (2.41 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "156.06824": "Theoretical m/z 156.068748, Mass diff 0 (0 ppm), Formula C10H8N2", "157.07619": "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2", "164.0265": "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True", "175.06673": "Theoretical m/z 175.066598, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True", "176.05058": "Theoretical m/z 176.050622, Mass diff 0 (0.24 ppm), SMILES FC1=CC=C(C=C1)C(O)C(=C)C=N, Annotation [C10H10FNO-3H]+, Rule of HR True", "177.06996": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "183.0555": "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True", "183.06081": "Theoretical m/z 183.060449, Mass diff 0 (1.97 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2, Annotation [C13H11F-3H]+, Rule of HR True", "197.07671": "Theoretical m/z 197.076104, Mass diff 0.001 (3.07 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)C, Annotation [C14H13F-3H]+, Rule of HR True", "203.0621": "Theoretical m/z 203.061512, Mass diff 0.001 (2.9 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=NC=NC2, Annotation [C11H9FN2O-H]+, Rule of HR True", "204.08092": "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N", "205.06487": "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O", "207.06059": "Theoretical m/z 207.060454, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-5H]+, Rule of HR True", "209.07669": "Theoretical m/z 209.076104, Mass diff 0.001 (2.8 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-3H]+, Rule of HR True", "217.0218": "Theoretical m/z 217.021478, Mass diff 0 (1.48 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True", "219.03754": "Theoretical m/z 219.037128, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-H]+, Rule of HR True", "222.07198": "Theoretical m/z 222.071349, Mass diff 0.001 (2.84 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True", "223.03162": "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True", "224.08748": "Theoretical m/z 224.086999, Mass diff 0 (2.15 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-3H]+, Rule of HR True", "225.07111": "Theoretical m/z 225.071023, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13FO-3H]+, Rule of HR True", "231.03761": "Theoretical m/z 231.037134, Mass diff 0 (2.06 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)C, Annotation [C14H12ClF-3H]+, Rule of HR True", "232.07594": "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO", "234.07179": "Theoretical m/z 234.071349, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FN-5H]+, Rule of HR True", "235.032": "Theoretical m/z 235.032047, Mass diff 0 (0.2 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True", "235.05521": "Theoretical m/z 235.055918, Mass diff 0 (0 ppm), Formula C16H8FO", "236.06332": "Theoretical m/z 236.063188, Mass diff 0 (0.56 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15FO-6H]+, Rule of HR False", "243.03766": "Theoretical m/z 243.037134, Mass diff 0.001 (2.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12ClF-3H]+, Rule of HR True", "250.06654": "Theoretical m/z 250.066268, Mass diff 0 (1.09 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-5H]+, Rule of HR True", "251.07462": "Theoretical m/z 251.074093, Mass diff 0.001 (2.1 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-4H]+, Rule of HR False", "251.0981": "Theoretical m/z 251.097909, Mass diff 0 (0.76 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15FN2-3H]+, Rule of HR True", "252.08234": "Theoretical m/z 252.081918, Mass diff 0 (1.67 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-3H]+, Rule of HR True", "260.06421": "Theoretical m/z 260.063678, Mass diff 0.001 (2.04 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13ClFN-H]+, Rule of HR True", "261.08243": "Theoretical m/z 261.082239, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-3H]+, Rule of HR True", "263.09796": "Theoretical m/z 263.097889, Mass diff 0 (0.27 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-H]+, Rule of HR True", "270.04846": "Theoretical m/z 270.048028, Mass diff 0 (1.6 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2Cl, Annotation [C16H13ClFN-3H]+, Rule of HR True"}, "num_peaks": "59", "compound_name": "Nuarimol", "retention_time": 6.452959, "precursor_mz": 315.0705, "collision_energy": "", "peaks_json": [[113.03991, 15277.0], [123.02419, 689099.0], [123.03554, 68936.0], [128.04956, 14564.0], [129.01041, 14843.0], [133.0451, 22041.0], [138.99483, 1332636.0], [139.00581, 94456.0], [140.02657, 19300.0], [146.06032, 14189.0], [148.05606, 39683.0], [149.01559, 14981.0], [155.06064, 19858.0], [156.06824, 55221.0], [157.07619, 36997.0], [164.0265, 18608.0], [175.06673, 21221.0], [176.05058, 19072.0], [177.06996, 49682.0], [183.0555, 30209.0], [183.06081, 88118.0], [184.06332, 19768.0], [184.06868, 59202.0], [196.06854, 97299.0], [197.07671, 61139.0], [203.0621, 35166.0], [204.06998, 19803.0], [204.08092, 49291.0], [205.06487, 29754.0], [207.06059, 882384.0], [208.0686, 634275.0], [209.07669, 25592.0], [217.0218, 165488.0], [219.03754, 41019.0], [222.07198, 384808.0], [223.03162, 30017.0], [223.0799, 43854.0], [224.08748, 416242.0], [225.07111, 247098.0], [225.09467, 22048.0], [231.03761, 14704.0], [232.07594, 99246.0], [234.07179, 197210.0], [235.032, 192527.0], [235.05521, 28642.0], [235.07939, 264307.0], [236.06332, 486776.0], [242.08463, 14147.0], [243.03766, 1030291.0], [250.06654, 105369.0], [251.07462, 143926.0], [251.0981, 73184.0], [252.08234, 1413294.0], [260.06421, 35847.0], [261.08243, 111553.0], [262.0907, 121243.0], [263.09796, 32958.0], [269.04013, 16405.0], [270.04846, 16960.0]]}, {"scannumber": "1764", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H20N3OCl", "inchikey": "RMOGWMIKYWRTKW-UONOGXRCSA-N", "inchi": "", "smiles": "OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.0807": "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True", "89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "102.04659": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "113.0154": "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06211": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "137.01562": "Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-3H]+, Rule of HR True", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "141.01048": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.047103, Mass diff 0 (0 ppm), Formula C10H10Cl"}, "num_peaks": "22", "compound_name": "Paclobutrazol", "retention_time": 6.358851, "precursor_mz": 294.1362, "collision_energy": "", "peaks_json": [[87.0807, 394679.0], [89.03882, 144548.0], [91.05441, 100589.0], [95.04928, 72012.0], [102.04659, 60868.0], [103.05439, 512214.0], [113.0154, 191248.0], [115.0543, 61507.0], [116.06211, 61856.0], [125.01532, 6037114.0], [126.01882, 85997.0], [127.01254, 4019573.0], [129.07021, 226797.0], [130.078, 602958.0], [137.01562, 331896.0], [139.0309, 780894.0], [140.99162, 137268.0], [141.00285, 65567.0], [141.01048, 108664.0], [151.03107, 202825.0], [165.04663, 986782.0], [173.50876, 86407.0]]}, {"scannumber": "2459", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H15N3Cl2", "inchikey": "WKBPZYKAUNRMKP-JTQLQIEISA-N", "inchi": "", "smiles": "CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"102.04659": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "122.99965": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Penconazole", "retention_time": 6.747501, "precursor_mz": 284.0724, "collision_energy": "", "peaks_json": [[102.04659, 746383.0], [122.99965, 1405085.0], [137.01562, 2859486.0], [158.97626, 62049868.0], [172.99223, 3885430.0]]}, {"scannumber": "3131", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17N3O2Cl2", "inchikey": "STJLVHWMYQXCPB-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"122.99965": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.9556": "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True", "186.97108": "Theoretical m/z 186.9712, Mass diff 0 (0.64 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-3H]+, Rule of HR True", "190.96622": "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Propiconazole", "retention_time": 6.999194, "precursor_mz": 342.0777, "collision_energy": "", "peaks_json": [[122.99965, 303053.0], [158.97626, 24240670.0], [172.9556, 1323126.0], [186.97108, 391981.0], [190.96622, 431621.0]]}, {"scannumber": "2993", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H22N3OCl", "inchikey": "PXMNMQRDXWABCY-INIZCTEOSA-N", "inchi": "", "smiles": "Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06211": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "143.06068": "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2", "144.09352": "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True", "179.0621": "Theoretical m/z 179.062753, Mass diff 0 (0 ppm), Formula C11H12Cl"}, "num_peaks": "15", "compound_name": "Tebuconazole", "retention_time": 6.933391, "precursor_mz": 308.1532, "collision_energy": "", "peaks_json": [[89.03882, 78455.0], [103.05439, 150981.0], [115.0543, 806550.0], [116.06211, 1104744.0], [125.01532, 7312966.0], [129.07021, 192428.0], [130.078, 394675.0], [133.06488, 89665.0], [137.01562, 81241.0], [139.0309, 552019.0], [143.06068, 143813.0], [144.09352, 109186.0], [151.03107, 2225088.0], [165.04663, 474739.0], [179.0621, 93619.0]]}, {"scannumber": "1845", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H11N3OCl2F4", "inchikey": "LQDARGUHUSPFNL-QMMMGPOBSA-N", "inchi": "", "smiles": "Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"115.05463": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "150.02344": "Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3", "158.97679": "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "176.96693": "Theoretical m/z 176.967409, Mass diff 0 (0 ppm), Formula C7H4Cl2F", "184.99236": "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Tetraconazole", "retention_time": 6.434036, "precursor_mz": 372.0302, "collision_energy": "", "peaks_json": [[115.05463, 210733.0], [149.01559, 493803.0], [150.02344, 1143618.0], [158.97679, 15780315.0], [176.96693, 301907.0], [184.99236, 249943.0]]}, {"scannumber": "2640", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H15N3OClF3", "inchikey": "HSMVPDGQOIQYSR-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"278.05542": "Theoretical m/z 278.055408, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=CCOCCC, Annotation [C12H13ClF3NO-H]+, Rule of HR True", "346.09351": "Theoretical m/z 346.092848, Mass diff 0.001 (1.91 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=C(N2C=NC=C2)COCCC, Annotation [C15H15ClF3N3O+H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Triflumizole", "retention_time": 6.821252, "precursor_mz": 346.094, "collision_energy": "", "peaks_json": [[278.05542, 29552484.0], [346.09351, 955540.0]]}, {"scannumber": "2549", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H20N3OCl", "inchikey": "PPDBOQMNKNNODG-QGZVFWFLSA-N", "inchi": "", "smiles": "OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05464": "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04953": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "95.08585": "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "105.07019": "Theoretical m/z 105.069876, Mass diff 0 (2.99 ppm), SMILES C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True", "109.06509": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "109.10148": "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-3H]+, Rule of HR True", "113.01572": "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "115.05463": "Theoretical m/z 115.054223, Mass diff 0 (3.53 ppm), SMILES C=1C=CC(=CC1)C=CC, Annotation [C9H10-3H]+, Rule of HR True", "123.0806": "Theoretical m/z 123.080438, Mass diff 0 (1.32 ppm), SMILES OC1C(=C)CCC1(C)C, Annotation [C8H14O-3H]+, Rule of HR True", "124.08866": "Theoretical m/z 124.088268, Mass diff 0 (3.16 ppm), SMILES OC1(C)CCCC1(C)C, Annotation [C8H16O-4H]+, Rule of HR False", "125.0157": "Theoretical m/z 125.015255, Mass diff 0 (3.56 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.062054, Mass diff 0 (2.62 ppm), SMILES C=1C=CC(=CC1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False", "138.99483": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "139.03134": "Theoretical m/z 139.030897, Mass diff 0 (3.19 ppm), SMILES ClC1=CC=C(C=C)C=C1, Annotation [C8H7Cl+H]+, Rule of HR True", "141.01048": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-3H]+, Rule of HR True", "151.03107": "Theoretical m/z 151.030903, Mass diff 0 (1.11 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-H]+, Rule of HR True", "153.06992": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06064": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "155.07307": "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N", "155.08603": "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11", "162.97058": "Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O", "163.0309": "Theoretical m/z 163.030908, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-3H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046558, Mass diff 0 (0.44 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-H]+, Rule of HR True", "165.06996": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.08606": "Theoretical m/z 167.086075, Mass diff -0.001 (0 ppm), Formula C13H11", "174.97041": "Theoretical m/z 174.969915, Mass diff -0.001 (0 ppm), Formula C8ClN2O", "175.0313": "Theoretical m/z 175.030898, Mass diff 0 (2.3 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-5H]+, Rule of HR True", "177.04655": "Theoretical m/z 177.046548, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-3H]+, Rule of HR True", "181.10179": "Theoretical m/z 181.10118, Mass diff 0.001 (3.37 ppm), SMILES C=1C=CC(=CC1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True", "189.04662": "Theoretical m/z 189.046554, Mass diff 0 (0.35 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-5H]+, Rule of HR True", "190.04179": "Theoretical m/z 190.041808, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CCN, Annotation [C11H14ClN-5H]+, Rule of HR True", "191.06258": "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-3H]+, Rule of HR True"}, "num_peaks": "59", "compound_name": "Triticonazole", "retention_time": 6.793731, "precursor_mz": 318.1369, "collision_energy": "", "peaks_json": [[89.03882, 57349.0], [91.05464, 43853.0], [95.04953, 68354.0], [95.08585, 78735.0], [105.04505, 52373.0], [105.07019, 44975.0], [109.06509, 75668.0], [109.10148, 51915.0], [113.01572, 53023.0], [115.05463, 68376.0], [123.0806, 45319.0], [124.08866, 67815.0], [125.0157, 4347652.0], [127.01254, 310325.0], [128.06239, 303332.0], [130.078, 46406.0], [138.99483, 44710.0], [139.03134, 105057.0], [141.0033, 76537.0], [141.01048, 71845.0], [141.07028, 162099.0], [142.07797, 64263.0], [145.0649, 84426.0], [149.01559, 164192.0], [150.97079, 108504.0], [151.01263, 78052.0], [151.03107, 81877.0], [152.0202, 168874.0], [152.06247, 59642.0], [153.06992, 138585.0], [154.07816, 168480.0], [155.00728, 52088.0], [155.06064, 174636.0], [155.07307, 63253.0], [155.08603, 105852.0], [156.09389, 497246.0], [160.97346, 52002.0], [161.97681, 59631.0], [162.0233, 93274.0], [162.97058, 1449389.0], [163.0309, 743940.0], [165.04663, 51233.0], [165.06996, 567265.0], [166.07343, 191274.0], [167.0768, 126513.0], [167.08606, 45824.0], [174.97041, 93433.0], [175.0313, 553302.0], [176.03931, 76155.0], [177.04655, 73758.0], [178.96568, 128779.0], [181.10179, 157033.0], [185.07611, 76498.0], [188.98663, 142622.0], [189.04662, 686868.0], [189.05568, 66741.0], [190.04179, 48399.0], [191.06258, 581232.0], [196.12456, 74697.0]]}, {"scannumber": "3229", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C43H69NO10", "inchikey": "KWVYSEWJJXXTEZ-GDMNSMANSA-N", "inchi": "", "smiles": "CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.06505": "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True", "87.04429": "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True", "97.06514": "Theoretical m/z 97.064788, Mass diff 0 (3.63 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True", "99.04415": "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True", "99.08067": "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True", "101.06004": "Theoretical m/z 101.059709, Mass diff 0 (3.28 ppm), SMILES O(C)CCOCC, Annotation [C5H12O2-3H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True", "115.0755": "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True", "124.11241": "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N", "125.05997": "Theoretical m/z 125.059703, Mass diff 0 (2.13 ppm), SMILES O=C(O)CC1C=CCC1, Annotation [C7H10O2-H]+, Rule of HR True", "127.07556": "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True", "142.12299": "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True", "157.08623": "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True", "160.13321": "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True", "169.10155": "Theoretical m/z 169.10118, Mass diff 0 (2.19 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1, Annotation [C13H18-5H]+, Rule of HR True", "183.11732": "Theoretical m/z 183.11682, Mass diff 0 (2.73 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C14H20-5H]+, Rule of HR True", "211.11166": "Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C15H20O-5H]+, Rule of HR True", "213.09132": "Theoretical m/z 213.091003, Mass diff 0 (1.49 ppm), SMILES O=CC1=CC2C(C=C(C)C3CC(O)CC23)C1, Annotation [C14H18O2-5H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Spinetoram L", "retention_time": 6.970665, "precursor_mz": 760.5021, "collision_energy": "", "peaks_json": [[85.06505, 76410.0], [87.04429, 159491.0], [95.04928, 101292.0], [97.06514, 990457.0], [98.09655, 3217928.0], [99.04415, 293676.0], [99.08067, 604833.0], [101.06004, 88798.0], [111.04435, 94328.0], [115.0755, 369305.0], [124.11241, 164399.0], [125.05997, 306356.0], [127.07556, 185334.0], [142.12299, 6861919.0], [157.08623, 113064.0], [160.13321, 150610.0], [169.10155, 133452.0], [173.50752, 93996.0], [183.11732, 117521.0], [211.11166, 121662.0], [213.09132, 89441.0]]}, {"scannumber": "3373", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C49H75NO13", "inchikey": "GCKZANITAMOIAR-XWVCPFKXSA-N", "inchi": "", "smiles": "CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.04928": "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True", "98.06031": "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO", "108.08107": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.10148": "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES C=CCCC(C)CC, Annotation [C8H16-3H]+, Rule of HR True", "114.0916": "Theoretical m/z 114.09134, Mass diff 0 (2.28 ppm), SMILES O(C)CC(NC)CC, Annotation [C6H15NO-3H]+, Rule of HR True", "119.08569": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.11689": "Theoretical m/z 123.11683, Mass diff 0 (0.49 ppm), SMILES C=CC(C)CC(C)CC, Annotation [C9H18-3H]+, Rule of HR True", "126.09174": "Theoretical m/z 126.091889, Mass diff 0 (0 ppm), Formula C7H12NO", "140.10709": "Theoretical m/z 140.107539, Mass diff 0 (0 ppm), Formula C8H14NO", "158.11794": "Theoretical m/z 158.117557, Mass diff 0 (2.42 ppm), SMILES O(C)C1CCOC(C)C1NC, Annotation [C8H17NO2-H]+, Rule of HR True"}, "num_peaks": "11", "compound_name": "Emamectin benzoate", "retention_time": 6.999389, "precursor_mz": 886.5328, "collision_energy": "", "peaks_json": [[95.04928, 292923.0], [98.06031, 268499.0], [108.08107, 688810.0], [109.10148, 229513.0], [114.0916, 233366.0], [119.08569, 201386.0], [123.11689, 375128.0], [126.09174, 1876739.0], [140.10709, 213152.0], [158.11794, 18414448.0], [173.50876, 230972.0]]}, {"scannumber": "1283", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H33NO", "inchikey": "RYAUSSKQMZRMAI-ALOPSCKCSA-N", "inchi": "", "smiles": "CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True", "102.09142": "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True", "105.0699": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08563": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "116.10709": "Theoretical m/z 116.106993, Mass diff 0 (0.84 ppm), SMILES O1CCN(C)CC1C, Annotation [C6H13NO+H]+, Rule of HR True", "117.06997": "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-3H]+, Rule of HR True", "119.08569": "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-H]+, Rule of HR True", "130.1226": "Theoretical m/z 130.122633, Mass diff 0 (0.25 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO+H]+, Rule of HR True", "132.09351": "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False", "145.10147": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.11678": "Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True", "161.13254": "Theoretical m/z 161.13248, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True", "304.26379": "Theoretical m/z 304.263502, Mass diff 0 (0.95 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO+H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Fenpropimorph", "retention_time": 4.613603, "precursor_mz": 304.2642, "collision_energy": "", "peaks_json": [[91.05441, 1025363.0], [98.09655, 5764430.0], [102.09142, 427096.0], [105.0699, 3838997.0], [107.08563, 608609.0], [116.10709, 2962134.0], [117.06997, 1187727.0], [119.08569, 5923314.0], [130.1226, 4460902.0], [132.09351, 5501752.0], [145.10147, 350602.0], [147.11678, 29169826.0], [161.13254, 881881.0], [304.26379, 2555976.0]]}, {"scannumber": "4501", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H24O4Cl2", "inchikey": "DTDSAWVUFPGDMX-UHFFFAOYSA-N", "inchi": "", "smiles": "CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"313.03952": "Theoretical m/z 313.039289, Mass diff 0 (0.74 ppm), SMILES O=C1OC2(C(O)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C15H14Cl2O3+H]+, Rule of HR True", "411.11246": "Theoretical m/z 411.11244, Mass diff 0 (0.05 ppm), SMILES O=C1OC2(C(OC(=O)C(C)(C)CC)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C21H24Cl2O4+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Spirodiclofen", "retention_time": 7.279784, "precursor_mz": 411.1127, "collision_energy": "", "peaks_json": [[313.03357, 548684.0], [313.03952, 12618725.0], [411.11246, 2380661.0]]}, {"scannumber": "2899", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C41H65NO10", "inchikey": "SRJQTHAZUNRMPR-SFGMUSMWSA-N", "inchi": "", "smiles": "CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.06505": "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True", "97.06514": "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True", "99.04415": "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True", "99.08067": "Theoretical m/z 99.08044, Mass diff 0 (2.32 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-H]+, Rule of HR True", "101.05976": "Theoretical m/z 101.059703, Mass diff 0 (0.56 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-H]+, Rule of HR True", "113.05991": "Theoretical m/z 113.059709, Mass diff 0 (1.78 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-3H]+, Rule of HR True", "115.0755": "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-H]+, Rule of HR True", "124.11241": "Theoretical m/z 124.112075, Mass diff 0 (2.7 ppm), SMILES N(C)(C)C(CC)CCC, Annotation [C8H19N-5H]+, Rule of HR True", "125.05997": "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES O(C)C1OC(C)CCC1, Annotation [C7H14O2-5H]+, Rule of HR True", "129.09106": "Theoretical m/z 129.091007, Mass diff 0 (0.41 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-H]+, Rule of HR True", "142.12299": "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True", "145.08598": "Theoretical m/z 145.085926, Mass diff 0 (0.37 ppm), SMILES O=CC(C)COCOCC, Annotation [C7H14O3-H]+, Rule of HR True", "155.08551": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.08623": "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O=COC(CC)CCCCO, Annotation [C8H16O3-3H]+, Rule of HR True", "160.13321": "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True", "169.10155": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "183.08075": "Theoretical m/z 183.080449, Mass diff 0 (1.64 ppm), SMILES O=C(C1=CC2CC(C=CC2C1)C)CC, Annotation [C13H18O-7H]+, Rule of HR True", "197.09599": "Theoretical m/z 197.096089, Mass diff 0 (0.5 ppm), SMILES O=C(C1=CC2C(C=CC(C)C2C)C1)CC, Annotation [C14H20O-7H]+, Rule of HR True", "199.07574": "Theoretical m/z 199.075905, Mass diff 0 (0 ppm), Formula C13H11O2", "201.0916": "Theoretical m/z 201.091008, Mass diff 0.001 (2.94 ppm), SMILES O=C(OC(C)CC)CC1C=CCC1C=C, Annotation [C13H20O2-7H]+, Rule of HR True", "225.09103": "Theoretical m/z 225.091008, Mass diff 0 (0.1 ppm), SMILES O=CCC1C(=CC2CC(C=CC21)C)C(=O)CC, Annotation [C15H20O2-7H]+, Rule of HR True"}, "num_peaks": "24", "compound_name": "Spinosad", "retention_time": 6.884336, "precursor_mz": 732.4695, "collision_energy": "", "peaks_json": [[85.06505, 290872.0], [95.08585, 281431.0], [97.06514, 4107321.0], [98.09655, 11811636.0], [99.04415, 1980639.0], [99.08067, 1702591.0], [101.05976, 1777858.0], [113.05991, 355791.0], [115.0755, 428942.0], [124.11241, 549097.0], [125.05997, 1372437.0], [129.09106, 504378.0], [142.12299, 24420248.0], [145.08598, 799808.0], [155.08551, 1085827.0], [157.08623, 650576.0], [160.13321, 457492.0], [169.10155, 538427.0], [173.50937, 310025.0], [183.08075, 246373.0], [197.09599, 753984.0], [199.07574, 416158.0], [201.0916, 354498.0], [225.09103, 339682.0]]}, {"scannumber": "1978", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H27NO5", "inchikey": "CLSVJBIHYWPGQY-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"117.07031": "Theoretical m/z 117.069879, Mass diff 0 (3.68 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.08569": "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-H]+, Rule of HR True", "131.08598": "Theoretical m/z 131.085529, Mass diff 0 (3.44 ppm), SMILES C=CC1=CC(=CC=C1C)C, Annotation [C10H12-H]+, Rule of HR True", "143.08594": "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True", "145.06535": "Theoretical m/z 145.064798, Mass diff 0.001 (3.81 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True", "145.10147": "Theoretical m/z 145.101169, Mass diff 0 (2.07 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-H]+, Rule of HR True", "147.08087": "Theoretical m/z 147.080448, Mass diff 0 (2.87 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True", "155.08603": "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11", "157.10155": "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13", "160.11253": "Theoretical m/z 160.112074, Mass diff 0 (2.85 ppm), SMILES N=CC(=C)C1=CC(=CC=C1C)C, Annotation [C11H13N+H]+, Rule of HR True", "169.10155": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "173.06003": "Theoretical m/z 173.059701, Mass diff 0 (1.9 ppm), SMILES O=COC=CC1=CC(=CC=C1C)C, Annotation [C11H12O2-3H]+, Rule of HR True", "173.09608": "Theoretical m/z 173.09664, Mass diff 0 (0 ppm), Formula C12H13O", "183.11732": "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15", "188.10699": "Theoretical m/z 188.106993, Mass diff 0 (0.01 ppm), SMILES OC1=NCC=C1C=2C=C(C=CC2C)C, Annotation [C12H13NO+H]+, Rule of HR True", "197.13313": "Theoretical m/z 197.133026, Mass diff -0.001 (0 ppm), Formula C15H17", "207.11739": "Theoretical m/z 207.117375, Mass diff -0.001 (0 ppm), Formula C16H15", "216.10236": "Theoretical m/z 216.101902, Mass diff 0 (2.12 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True", "225.12729": "Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O", "244.13345": "Theoretical m/z 244.133213, Mass diff 0 (0.97 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True", "253.12317": "Theoretical m/z 253.122855, Mass diff -0.001 (0 ppm), Formula C17H17O2", "270.14972": "Theoretical m/z 270.148858, Mass diff 0.001 (3.19 ppm), SMILES OC1=NC(C=C1C=2C=C(C=CC2C)C)CCC(OC)C, Annotation [C17H23NO2-3H]+, Rule of HR True", "302.17508": "Theoretical m/z 302.175062, Mass diff 0 (0.06 ppm), SMILES OC1=NC2(C(O)=C1C3=CC(=CC=C3C)C)CCC(OC)CC2, Annotation [C18H23NO3+H]+, Rule of HR True"}, "num_peaks": "25", "compound_name": "Spirotetramat", "retention_time": 6.637813, "precursor_mz": 374.1972, "collision_energy": "", "peaks_json": [[117.07031, 3145654.0], [119.08569, 1788706.0], [131.08598, 559926.0], [143.08594, 1443391.0], [145.06535, 755443.0], [145.10147, 3741174.0], [147.08087, 660014.0], [155.08603, 1939864.0], [157.10155, 488130.0], [160.11253, 518572.0], [169.10155, 615151.0], [173.06003, 2045691.0], [173.09608, 1047769.0], [182.10933, 614118.0], [183.11732, 922964.0], [188.10699, 1101991.0], [192.09375, 469162.0], [197.13313, 1231311.0], [207.11739, 667038.0], [216.10236, 45921764.0], [225.12729, 615992.0], [244.13345, 5845476.0], [253.12317, 483222.0], [270.14972, 5260680.0], [302.17508, 467268.0]]}, {"scannumber": "2785", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C42H69NO10", "inchikey": "GOENIMGKWNZVDA-RWGFPKGXSA-N", "inchi": "", "smiles": "CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.04429": "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES OC1CCC(C)C1, Annotation [C6H12O-5H]+, Rule of HR True", "97.06488": "Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True", "99.04415": "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True", "99.08067": "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True", "115.0755": "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True", "124.11241": "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N", "125.05997": "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES OCOC1CCC(C)C1, Annotation [C7H14O2-5H]+, Rule of HR True", "127.07556": "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True", "142.12299": "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True", "157.08623": "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True", "157.10155": "Theoretical m/z 157.10118, Mass diff 0 (2.35 ppm), SMILES C1=CC2C(C1)CCC3CCCC32, Annotation [C12H18-5H]+, Rule of HR True", "160.13321": "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True", "171.11707": "Theoretical m/z 171.11682, Mass diff 0 (1.46 ppm), SMILES C1=CC2C(CCC3CCCC23)C1C, Annotation [C13H20-5H]+, Rule of HR True", "199.11194": "Theoretical m/z 199.111739, Mass diff 0 (1.01 ppm), SMILES O=CC1=CC2C(CCC3CCCC23)C1C, Annotation [C14H20O-5H]+, Rule of HR True", "203.10715": "Theoretical m/z 203.106653, Mass diff 0 (2.45 ppm), SMILES O=CC1=CC2C(C1)CCC3CC(O)CC23, Annotation [C13H18O2-3H]+, Rule of HR True", "217.12222": "Theoretical m/z 217.122308, Mass diff 0 (0.41 ppm), SMILES O=CC1=CC2C(CCC3CC(O)CC23)C1C, Annotation [C14H20O2-3H]+, Rule of HR True"}, "num_peaks": "19", "compound_name": "Spinetoram J", "retention_time": 6.875065, "precursor_mz": 748.4996, "collision_energy": "", "peaks_json": [[87.04429, 367892.0], [95.04928, 288081.0], [97.06488, 2777411.0], [98.09655, 8992013.0], [99.04415, 801171.0], [99.08067, 1598443.0], [111.04435, 203657.0], [115.0755, 975367.0], [124.11241, 446241.0], [125.05997, 894301.0], [127.07556, 507677.0], [142.12299, 18851726.0], [157.08623, 430463.0], [157.10155, 1058798.0], [160.13321, 524113.0], [171.11707, 230127.0], [199.11194, 246050.0], [203.10715, 581698.0], [217.12222, 236328.0]]}, {"scannumber": "1646", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H24N4F6", "inchikey": "IQVNEKKDSLOHHK-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.09703": "Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N", "97.07668": "Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2", "102.04713": "Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6", "109.07671": "Theoretical m/z 109.076573, Mass diff -0.001 (0 ppm), Formula C6H9N2", "111.09241": "Theoretical m/z 111.092223, Mass diff -0.001 (0 ppm), Formula C6H11N2", "112.08799": "Theoretical m/z 112.087472, Mass diff -0.001 (0 ppm), Formula C5H10N3", "113.10799": "Theoretical m/z 113.107873, Mass diff -0.001 (0 ppm), Formula C6H13N2", "126.10352": "Theoretical m/z 126.103122, Mass diff -0.001 (0 ppm), Formula C6H12N3", "128.1188": "Theoretical m/z 128.118223, Mass diff 0.001 (4.5 ppm), SMILES N1=C(N)NCC(C)(C)C1, Annotation [C6H13N3+H]+, Rule of HR True", "151.03604": "Theoretical m/z 151.035379, Mass diff 0.001 (4.38 ppm), SMILES FC(F)C1=CC=C(C=C)C=C1, Annotation [C9H8F2-3H]+, Rule of HR True", "153.11414": "Theoretical m/z 153.113468, Mass diff 0.001 (4.39 ppm), SMILES N(=C)NC1=NCC(C)(C)CN1, Annotation [C7H14N4-H]+, Rule of HR True", "159.04243": "Theoretical m/z 159.04216, Mass diff -0.001 (0 ppm), Formula C8H6F3", "163.12367": "Theoretical m/z 163.123523, Mass diff -0.001 (0 ppm), Formula C10H15N2", "171.04259": "Theoretical m/z 171.04216, Mass diff -0.001 (0 ppm), Formula C9H6F3", "178.04718": "Theoretical m/z 178.046831, Mass diff -0.001 (0 ppm), Formula C10H6F2N", "183.04219": "Theoretical m/z 183.04162, Mass diff 0.001 (3.12 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CC, Annotation [C10H9F3-3H]+, Rule of HR True", "196.0376": "Theoretical m/z 196.036859, Mass diff 0.001 (3.78 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=N)C=C1, Annotation [C10H8F3N-3H]+, Rule of HR True", "198.05374": "Theoretical m/z 198.053059, Mass diff -0.001 (0 ppm), Formula C10H7F3N", "209.05803": "Theoretical m/z 209.05726, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CCC=C, Annotation [C12H11F3-3H]+, Rule of HR True", "213.06461": "Theoretical m/z 213.063958, Mass diff -0.001 (0 ppm), Formula C10H8F3N2", "218.05339": "Theoretical m/z 218.052979, Mass diff -0.001 (0 ppm), Formula C11H6F2N3", "223.04858": "Theoretical m/z 223.047759, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC)C=C1, Annotation [C11H11F3N2-5H]+, Rule of HR True", "225.06474": "Theoretical m/z 225.063958, Mass diff -0.001 (0 ppm), Formula C11H8F3N2", "238.05968": "Theoretical m/z 238.058664, Mass diff 0.001 (4.27 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC=N)C=C1, Annotation [C11H10F3N3-3H]+, Rule of HR True", "239.08025": "Theoretical m/z 239.079059, Mass diff 0.001 (4.98 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NN)C=C)C=C1, Annotation [C12H11F3N2-H]+, Rule of HR True", "247.08057": "Theoretical m/z 247.079528, Mass diff -0.002 (0 ppm), Formula C12H9F2N4", "253.14586": "Theoretical m/z 253.144769, Mass diff 0.001 (4.31 ppm), SMILES N(=CC=CC=1C=CC=CC1)NC2=NCC(C)(C)CN2, Annotation [C15H20N4-3H]+, Rule of HR True", "255.08643": "Theoretical m/z 255.085193, Mass diff 0.001 (4.85 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)N)C=C1, Annotation [C11H11F3N4-H]+, Rule of HR True", "267.08603": "Theoretical m/z 267.085199, Mass diff 0.001 (3.11 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)NC)C=C1, Annotation [C12H13F3N4-3H]+, Rule of HR True", "281.12677": "Theoretical m/z 281.126558, Mass diff -0.001 (0 ppm), Formula C15H16F3N2", "295.14307": "Theoretical m/z 295.142208, Mass diff -0.001 (0 ppm), Formula C16H18F3N2", "298.08517": "Theoretical m/z 298.083825, Mass diff 0.001 (4.51 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=N)C=CC=2C=CC=CC2)C=C1, Annotation [C18H14F3N-3H]+, Rule of HR True", "298.15424": "Theoretical m/z 298.153107, Mass diff -0.002 (0 ppm), Formula C15H19F3N3", "299.09323": "Theoretical m/z 299.091984, Mass diff -0.002 (0 ppm), Formula C13H11F4N4", "307.14276": "Theoretical m/z 307.142208, Mass diff -0.001 (0 ppm), Formula C17H18F3N2", "323.14941": "Theoretical m/z 323.147815, Mass diff 0.002 (4.93 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC2=NCC(C)(C)CN2)C=C1, Annotation [C16H19F3N4-H]+, Rule of HR True", "328.07541": "Theoretical m/z 328.074937, Mass diff -0.001 (0 ppm), Formula C19H10F4N", "334.15344": "Theoretical m/z 334.152551, Mass diff 0.001 (2.66 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NNC=NCC(C)(C)C)C=C)C=C1, Annotation [C18H22F3N3-3H]+, Rule of HR True", "348.08228": "Theoretical m/z 348.080621, Mass diff 0.002 (4.77 ppm), SMILES FC(F)C1=CC=C(C=CC(=N)C=CC2=CC=C(C=C2)C(F)(F)F)C=C1, Annotation [C19H14F5N-3H]+, Rule of HR True", "366.07346": "Theoretical m/z 366.071744, Mass diff -0.002 (0 ppm), Formula C19H10F6N", "495.20059": "Theoretical m/z 495.198341, Mass diff -0.003 (0 ppm), Formula C25H25F6N4"}, "num_peaks": "48", "compound_name": "Hydramethylnon", "retention_time": 6.67979, "precursor_mz": 495.1986, "collision_energy": "", "peaks_json": [[86.09703, 592073.0], [97.07668, 1102254.0], [102.04713, 162761.0], [109.07671, 152336.0], [111.09241, 210434.0], [112.08799, 1438576.0], [112.1001, 1334338.0], [113.10799, 1043525.0], [126.10352, 2018271.0], [127.11132, 687935.0], [128.1188, 2868988.0], [151.03604, 3123530.0], [153.11414, 318101.0], [159.04243, 1900688.0], [163.12367, 266550.0], [169.04726, 264978.0], [171.04259, 9972201.0], [178.04718, 949330.0], [183.04219, 978938.0], [196.0376, 218268.0], [198.05374, 693364.0], [209.05803, 231723.0], [213.06461, 1076938.0], [214.04874, 274804.0], [218.05339, 138241.0], [223.04858, 173264.0], [225.06474, 1428863.0], [238.05968, 4320120.0], [239.08025, 155000.0], [247.08057, 319312.0], [253.14586, 318558.0], [255.08643, 272181.0], [267.08603, 1563035.0], [270.13541, 250539.0], [281.12677, 392614.0], [295.14307, 440522.0], [298.08517, 500719.0], [298.15424, 170519.0], [299.09323, 317366.0], [307.14276, 192450.0], [323.14941, 13337730.0], [328.07541, 186287.0], [334.15344, 701456.0], [348.08228, 404641.0], [353.0658, 262110.0], [366.07346, 193709.0], [368.08932, 5815862.0], [495.20059, 2433116.0]]}, {"scannumber": "742", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H16N2O2", "inchikey": "IMIDOCRTMDIQIJ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1ccc(c(c1)C)N(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"120.05733": "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False", "122.06016": "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO", "136.07611": "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True", "137.08363": "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False", "152.10725": "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Aminocarb_1", "retention_time": 0.8035756, "precursor_mz": 209.129, "collision_energy": "", "peaks_json": [[120.05733, 176701.0], [122.06016, 1917070.0], [136.07611, 928093.0], [137.08363, 8823033.0], [152.10725, 186336.0]]}, {"scannumber": "1198", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H16N2O2", "inchikey": "IMIDOCRTMDIQIJ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1ccc(c(c1)C)N(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"120.05733": "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False", "122.06016": "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO", "136.07611": "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True", "137.08363": "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False", "152.10725": "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Aminocarb_2", "retention_time": 1.13997, "precursor_mz": 209.129, "collision_energy": "", "peaks_json": [[120.05733, 247123.0], [122.06016, 2666029.0], [136.07611, 1253139.0], [137.08363, 12201258.0], [152.10725, 242082.0]]}, {"scannumber": "687", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H20N2O2", "inchikey": "WZZLDXDUQPOXNW-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCOC(=NCCCN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.0966": "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True", "102.05516": "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Propamocarb_1", "retention_time": 0.7535679, "precursor_mz": 189.1603, "collision_energy": "", "peaks_json": [[86.0966, 201548.0], [102.05516, 5038638.0]]}, {"scannumber": "1108", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H20N2O2", "inchikey": "WZZLDXDUQPOXNW-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCOC(=NCCCN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.0966": "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True", "102.05516": "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Propamocarb_2", "retention_time": 1.081971, "precursor_mz": 189.1603, "collision_energy": "", "peaks_json": [[86.0966, 107829.0], [102.05516, 2507023.0]]}, {"scannumber": "711", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15N3O2", "inchikey": "MYPKGPZHHQEODQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cccc(c1)N=CN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"93.03365": "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "107.04935": "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "118.04142": "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O", "120.04462": "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True", "121.03984": "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O", "122.06016": "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True", "165.1024": "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Formetanate_1", "retention_time": 0.7730471, "precursor_mz": 222.1239, "collision_energy": "", "peaks_json": [[93.03365, 1796.0], [107.04935, 1981.0], [111.04435, 82262.0], [118.04142, 1927.0], [120.04462, 150907.0], [121.03984, 67610.0], [122.06016, 5909.0], [122.75254, 1678.0], [150.98424, 1930.0], [165.1024, 143887.0], [173.50876, 2616.0], [200.05632, 2056.0], [208.52768, 2170.0]]}, {"scannumber": "1161", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15N3O2", "inchikey": "MYPKGPZHHQEODQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cccc(c1)N=CN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.03365": "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "107.04935": "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "115.05429": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06996": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.04177": "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O", "120.04462": "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True", "121.03984": "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O", "122.06016": "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True", "124.07605": "Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True", "135.04427": "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2", "145.06488": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "165.1024": "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Formetanate_2", "retention_time": 1.13043, "precursor_mz": 222.1239, "collision_energy": "", "peaks_json": [[91.05441, 6330.0], [93.03365, 27201.0], [107.04935, 4024.0], [111.04435, 131558.0], [115.05429, 3711.0], [117.06996, 5571.0], [118.04177, 4476.0], [120.04462, 274740.0], [121.03984, 113412.0], [122.06016, 7843.0], [124.07605, 4049.0], [135.04427, 4178.0], [145.06488, 3067.0], [164.95049, 3848.0], [165.1024, 263802.0]]}, {"scannumber": "1328", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H18N2O2", "inchikey": "YNEVBPNZHBAYOA-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"134.07283": "Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False", "136.07611": "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO", "150.092": "Theoretical m/z 150.091343, Mass diff 0.001 (4.38 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True", "151.09932": "Theoretical m/z 151.099168, Mass diff 0 (1.01 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False", "166.12282": "Theoretical m/z 166.122633, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=C(C1)C)N(C)C)C, Annotation [C10H15NO+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Mexacarbate", "retention_time": 1.682191, "precursor_mz": 223.1443, "collision_energy": "", "peaks_json": [[134.07283, 2632951.0], [136.07611, 26036728.0], [150.092, 1572118.0], [151.09932, 54847764.0], [166.12282, 1541928.0]]}, {"scannumber": "3999", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H21N2OCl", "inchikey": "OGYFATSSENRIKG-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03881": "Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "94.06543": "Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "106.06545": "Theoretical m/z 106.065123, Mass diff 0 (3.09 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N+H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Monceren", "retention_time": 7.14553, "precursor_mz": 329.1426, "collision_energy": "", "peaks_json": [[89.03881, 550831.0], [94.06543, 635265.0], [106.06545, 446416.0], [125.01307, 512150.0], [125.01532, 37442116.0]]}, {"scannumber": "2271", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H16N2O4", "inchikey": "WZJZMXBKUWKXTQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"136.03947": "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True", "154.04993": "Theoretical m/z 154.049864, Mass diff 0 (0.43 ppm), SMILES OC(O)=NC=1C=CC=C(O)C1, 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RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "num_peaks": "16", "compound_name": "Acephate", "retention_time": 1.232997, "precursor_mz": 184.0194, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.09368, 1128.0], [93.11512, 1241.0], [95.10279, 1118.0], [101.31465, 1152.0], [102.90688, 1322.0], [103.98039, 1201.0], [112.01607, 12289.0], [112.99994, 38027.0], [115.00399, 1634.0], [124.98121, 922.0], [128.97701, 9208.0], [132.57193, 1350.0], [135.84808, 1428.0], [142.99275, 16419.0], [147.94205, 1750.0], [173.5094, 2353.0]]}, {"scannumber": "2257", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H11NO2", "inchikey": "CVXBEEMKQHEXEN-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cccc2c1cccc2)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"145.06491": "Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True"}, "num_peaks": "1", "compound_name": "Carbaryl", "retention_time": 5.259445, "precursor_mz": 202.0863, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[145.06491, 1326147.0]]}, {"scannumber": "1516", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H16NO5P", "inchikey": "VEENJGZXVHKXNB-UHFFFAOYSA-N", "smiles": "COP(=O)(OC(=CC(=O)N(C)C)C)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"112.07591": "Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True", "193.02605": "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True", "238.08437": "Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Dicrotophos", "retention_time": 2.025499, "precursor_mz": 238.0844, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[112.074, 102027.0], [112.07591, 9070987.0], [127.01563, 3230337.0], [193.02605, 7897744.0], [238.08437, 2973124.0]]}, {"scannumber": "1865", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C5H12NO3PS2", "inchikey": "MCWXGJITAZMZEV-UHFFFAOYSA-N", "smiles": "CN=C(CSP(=S)(OC)OC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"88.0219": "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True", "124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True", "142.99275": "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS", "156.95422": "Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True", "170.97": "Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True", "197.98123": "Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True", "198.96501": "Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2", "230.00722": "Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Dimethoate", "retention_time": 2.866696, "precursor_mz": 230.0072, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[88.0219, 548446.0], [124.98233, 183861.0], [142.99275, 722053.0], [156.95422, 80792.0], [170.97, 1426256.0], [197.98123, 240915.0], [198.96501, 5415933.0], [230.00722, 497851.0]]}, {"scannumber": "3852", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H22NO4Cl", "inchikey": "QNBTYORWCCMPQP-UHFFFAOYSA-N", "smiles": "COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"114.05532": "Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True", "125.01571": "Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "138.99484": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "155.0705": "Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3", "165.05519": "Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3", "195.08057": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "215.0262": "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO", "223.07544": "Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False", "227.02576": "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO", "229.04225": "Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True", "235.07555": "Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False", "238.09914": "Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True", "243.02142": "Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2", "257.03726": "Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True", "266.0943": "Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False", "273.06772": "Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True", "301.06311": "Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Dimethomorph", "retention_time": 7.060486, "precursor_mz": 388.1316, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[114.05532, 468862.0], [125.01571, 886745.0], [138.99484, 4138370.0], [155.0705, 425164.0], [165.05519, 15513399.0], [165.06543, 350695.0], [195.08057, 386226.0], [215.0262, 490061.0], [223.07544, 702025.0], [227.02576, 230514.0], [229.04225, 216308.0], [235.07555, 241142.0], [238.09914, 1323577.0], [242.04929, 2449236.0], [243.02142, 891584.0], [257.03726, 578874.0], [258.04443, 3232295.0], [266.0943, 358273.0], [270.04492, 608851.0], [273.06772, 3866006.0], [286.03912, 483547.0], [301.06311, 4060551.0]]}, {"scannumber": "1009", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C2H8NO2PS", "inchikey": "NNKVPIKMPCQWCG-ZCFIWIBFSA-N", "smiles": "COP(=O)(SC)N", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"109.98272": "Theoretical m/z 109.982395, Mass diff 0 (2.96 ppm), SMILES O=P(SC)N, Annotation [CH6NOPS-H]+, Rule of HR True", "127.99321": "Theoretical m/z 127.992964, Mass diff 0 (1.92 ppm), SMILES O=P(S)(OC)N, Annotation [CH6NO2PS+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Methamidophos", "retention_time": 1.153307, "precursor_mz": 142.0089, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[98.00042, 37721.0], [109.98272, 71172.0], [112.01607, 2867923.0], [127.99321, 75837.0]]}, {"scannumber": "1924", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C7H13O6P", "inchikey": "GEPDYQSQVLXLEU-UHFFFAOYSA-N", "smiles": "COC(=O)C=C(OP(=O)(OC)OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"99.04416": "Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True", "193.02605": "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True", "225.05209": "Theoretical m/z 225.052259, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C=C(OP(=O)(OC)OC)C, Annotation [C7H13O6P+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Mevinphos", "retention_time": 2.876307, "precursor_mz": 225.0525, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[99.04416, 295529.0], [127.01563, 1960973.0], [193.02605, 1150190.0], [225.05209, 101872.0]]}, {"scannumber": "1246", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C5H12NO4PS", "inchikey": "PZXOQEXFMJCDPG-UHFFFAOYSA-N", "smiles": "CN=C(CSP(=O)(OC)OC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"104.01654": "Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True", "124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P", "128.97701": "Theoretical m/z 128.97698, Mass diff 0 (0.23 ppm), SMILES O=P(O)(S)OC, Annotation [CH5O3PS+H]+, Rule of HR True", "142.99275": "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES O=P(S)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Omethoate", "retention_time": 1.33423, "precursor_mz": 214.0303, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[104.01654, 86844.0], [124.98233, 194375.0], [127.01563, 4696021.0], [128.97701, 47970.0], [142.99275, 4310988.0]]}, {"scannumber": "5447", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H20O6P2S3", "inchikey": "WWJZWCUNLNYYAU-UHFFFAOYSA-N", "smiles": "COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True", "125.00596": "Theoretical m/z 125.005565, Mass diff 0 (3.16 ppm), SMILES OC1=CC=C(S)C=C1, Annotation [C6H6OS-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P", "139.02167": "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS", "139.05467": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.95975": "Theoretical m/z 140.959768, Mass diff -0.001 (0 ppm), Formula C2H6OPS2", "142.99275": "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES S=P(O)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True", "154.99849": "Theoretical m/z 154.998917, Mass diff 0 (0 ppm), Formula C7H7S2", "157.00861": "Theoretical m/z 157.008827, Mass diff 0 (0 ppm), Formula C3H10O3PS", "171.02641": "Theoretical m/z 171.026846, Mass diff 0 (0 ppm), Formula C11H7S", "183.02695": "Theoretical m/z 183.0263, Mass diff 0.001 (3.55 ppm), SMILES S(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C12H10S-3H]+, Rule of HR True", "187.02121": "Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS", "199.02151": "Theoretical m/z 199.021219, Mass diff 0 (1.46 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-3H]+, Rule of HR True", "201.03729": "Theoretical m/z 201.036869, Mass diff 0 (2.1 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-H]+, Rule of HR True", "211.03268": "Theoretical m/z 211.032278, Mass diff -0.001 (0 ppm), Formula C3H17O4P2S", "215.01689": "Theoretical m/z 215.016122, Mass diff 0.001 (3.57 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-3H]+, Rule of HR True", "217.03214": "Theoretical m/z 217.031772, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-H]+, Rule of HR True", "218.98798": "Theoretical m/z 218.988091, Mass diff 0 (0 ppm), Formula C7H8O4PS", "219.02972": "Theoretical m/z 219.029348, Mass diff -0.001 (0 ppm), Formula C11H7O5", "230.99336": "Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2", "233.00958": "Theoretical m/z 233.010484, Mass diff 0 (0 ppm), Formula C2H18O4PS3", "247.02538": "Theoretical m/z 247.026134, Mass diff 0 (0 ppm), Formula C3H20O4PS3", "262.99268": "Theoretical m/z 262.993177, Mass diff 0 (0 ppm), Formula C12H8O3PS", "278.98856": "Theoretical m/z 278.988091, Mass diff -0.001 (0 ppm), Formula C12H8O4PS", "293.00336": "Theoretical m/z 293.003741, Mass diff 0 (0 ppm), Formula C13H10O4PS", "294.96494": "Theoretical m/z 294.965248, Mass diff 0 (0 ppm), Formula C12H8O3PS2", "296.99844": "Theoretical m/z 296.998656, Mass diff 0 (0 ppm), Formula C12H10O5PS", "311.01453": "Theoretical m/z 311.015175, Mass diff 0 (0 ppm), Formula C14H16PS3", "313.01282": "Theoretical m/z 313.01164, Mass diff 0.001 (3.77 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)OC, Annotation [C13H13O3PS2+H]+, Rule of HR True", "341.00787": "Theoretical m/z 341.00658, Mass diff 0.001 (3.78 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)(OC)OC, Annotation [C14H15O4PS2-H]+, Rule of HR True", "357.03922": "Theoretical m/z 357.038413, Mass diff -0.001 (0 ppm), Formula C15H18O4PS2"}, "num_peaks": "44", "compound_name": "Temephos", "retention_time": 7.736881, "precursor_mz": 466.9978, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[124.98233, 218400.0], [125.00596, 124192.0], [127.01563, 590561.0], [139.02167, 79978.0], [139.05467, 105470.0], [140.95975, 428071.0], [142.99275, 7482486.0], [154.99849, 619650.0], [157.00861, 365474.0], [171.02641, 502869.0], [172.03448, 151150.0], [183.02695, 176056.0], [184.03453, 206568.0], [187.02121, 240339.0], [199.02151, 245544.0], [200.02902, 385101.0], [201.03729, 198527.0], [211.03268, 88063.0], [215.01689, 538632.0], [217.03214, 259530.0], [218.98798, 87371.0], [219.02972, 94609.0], [230.99336, 108101.0], [232.03233, 244260.0], [233.00958, 88058.0], [247.02538, 224924.0], [248.03291, 127038.0], [261.98486, 132283.0], [262.99268, 185876.0], [264.00052, 186556.0], [278.98856, 208891.0], [293.00336, 81563.0], [293.99384, 84250.0], [294.96494, 87413.0], [296.99844, 481380.0], [298.0065, 151600.0], [311.01453, 119733.0], [313.01282, 181581.0], [327.99893, 299098.0], [341.00787, 2218540.0], [342.01566, 293721.0], [356.03104, 227870.0], [357.03922, 75786.0], [387.9765, 125383.0]]}, {"scannumber": "1625", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C4H8O4Cl3P", "inchikey": "NFACJZMKEDPNKN-VKHMYHEASA-N", "smiles": "COP(=O)(C(C(Cl)(Cl)Cl)O)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"97.00512": "Theoretical m/z 97.004911, Mass diff 0 (2.15 ppm), SMILES O=P(O)OC, Annotation [CH5O3P+H]+, Rule of HR True", "112.99994": "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P", "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)CO, Annotation [C2H7O4P+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Trichlorfon", "retention_time": 2.242985, "precursor_mz": 256.9308, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[93.01007, 104589.0], [97.00512, 72293.0], [112.99994, 32292.0], [127.01563, 3150219.0]]}, {"scannumber": "2002", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H18NO4PS2", "inchikey": "LESVOLZBIFDZGS-ZETCQYMHSA-N", "smiles": "CN=C(C(SCCSP(=O)(OC)OC)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"118.03215": "Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True", "146.06366": "Theoretical m/z 146.063404, Mass diff 0 (1.75 ppm), SMILES OC(=NC)C(SCC)C, Annotation [C6H13NOS-H]+, Rule of HR True", "288.04907": "Theoretical m/z 288.04875, Mass diff 0 (1.11 ppm), SMILES O=P(OC)(OC)SCCSC(C(O)=NC)C, Annotation [C8H18NO4PS2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Vamidothion", "retention_time": 2.914602, "precursor_mz": 288.0491, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[118.03215, 464396.0], [146.06366, 10321336.0], [288.04907, 1456244.0]]}, {"scannumber": "1209", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C7H14N2O4S", "inchikey": "YRRKLBAKDXSTNC-UHFFFAOYSA-N", "smiles": "CN=C(ON=CC(S(=O)(=O)C)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.06018": "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True", "106.03234": "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS", "120.04782": "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS", "148.04301": "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C=N)(C)C, Annotation [C5H11NO2S-H]+, Rule of HR True", "166.05334": "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C=NO)(C)C, Annotation [C5H11NO3S+H]+, Rule of HR True", "223.07454": "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C=NOC(O)=NC)(C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Aldicarb sulfone", "retention_time": 1.483623, "precursor_mz": 223.075, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.06018, 763151.0], [106.03234, 330646.0], [120.04782, 16624.0], [148.03964, 11931.0], [148.04301, 1170924.0], [166.05334, 738329.0], [208.9567, 12192.0], [223.06381, 99297.0], [223.07454, 90546.0]]}, {"scannumber": "4766", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H30N2O5S", "inchikey": "FYZBOYWSHKHDMT-UHFFFAOYSA-N", "smiles": "CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"90.03748": "Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True", "102.00096": "Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS", "109.02874": "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True", "111.08049": "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O", "112.07591": "Theoretical m/z 112.075693, Mass diff 0 (1.94 ppm), SMILES O=CCCNC(C)C, Annotation [C6H13NO-3H]+, Rule of HR True", "115.05431": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.07085": "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES O=C(OCC)CCN, Annotation [C5H11NO2-H]+, Rule of HR True", "125.00558": "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS", "133.0649": "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True", "137.05998": "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True", "143.04921": "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O", "149.04198": "Theoretical m/z 149.042496, Mass diff 0 (0 ppm), Formula C9H9S", "153.0369": "Theoretical m/z 153.037411, Mass diff 0 (0 ppm), Formula C8H9OS", "158.11797": "Theoretical m/z 158.117557, Mass diff 0 (2.61 ppm), SMILES O=C(OCC)CCNC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True", "161.06012": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", "162.0676": "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False", "167.01654": "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S", "167.05246": "Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS", "171.0114": "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S", "177.03709": "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS", "195.04765": "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"}, "num_peaks": "22", "compound_name": "Benfuracarb", "retention_time": 7.163228, "precursor_mz": 411.1956, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.03748, 30498.0], [102.00096, 69259.0], [109.02874, 31641.0], [111.08049, 29319.0], [112.07591, 44046.0], [115.05431, 43630.0], [116.07085, 30236.0], [125.00558, 53990.0], [133.0649, 58728.0], [137.05998, 23811.0], [143.04921, 51685.0], [144.05734, 107852.0], [149.04198, 61180.0], [153.0369, 175741.0], [158.11797, 70456.0], [161.06012, 99721.0], [162.0676, 971826.0], [167.01654, 45521.0], [167.05246, 131346.0], [171.0114, 23364.0], [177.03709, 172641.0], [195.04765, 2265269.0]]}, {"scannumber": "1209", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C7H14N2O4S", "inchikey": "CTJBHIROCMPUKL-HOITVRGQSA-N", "smiles": "CN=C(ON=C(C(S(=O)(=O)C)C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.06018": "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True", "106.03234": "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS", "120.04782": "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS", "148.04301": "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C(=N)C)C, Annotation [C5H11NO2S-H]+, Rule of HR True", "166.05334": "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C(=NO)C)C, Annotation [C5H11NO3S+H]+, Rule of HR True", "223.07454": "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C(=NOC(O)=NC)C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Butoxycarboxim", "retention_time": 1.483623, "precursor_mz": 223.075, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.06018, 763151.0], [106.03234, 330646.0], [120.04782, 16624.0], [148.03964, 11931.0], [148.04301, 1170924.0], [166.05334, 738329.0], [208.9567, 12192.0], [223.06381, 99297.0], [223.07454, 90546.0]]}, {"scannumber": "4928", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H26N2O5S", "inchikey": "HAWJXYBZNNRMNO-UHFFFAOYSA-N", "smiles": "CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"87.02665": "Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S", "90.03748": "Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS", "91.05442": "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04954": "Theoretical m/z 95.049139, Mass diff 0 (4.22 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "97.01102": "Theoretical m/z 97.011196, Mass diff 0 (0 ppm), Formula C5H5S", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-H]+, Rule of HR True", "107.08593": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "109.02874": "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True", "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True", "111.0808": "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06246": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.07032": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06524": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.03665": "Theoretical m/z 122.036233, Mass diff 0 (3.42 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2]+, Rule of HR False", "123.04434": "Theoretical m/z 123.044058, Mass diff 0 (2.29 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2+H]+, Rule of HR True", "125.00596": "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS", "131.04935": "Theoretical m/z 131.049142, Mass diff 0 (1.59 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-3H]+, Rule of HR True", "133.0649": "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True", "134.07285": "Theoretical m/z 134.072617, Mass diff 0 (1.74 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O]+, Rule of HR False", "135.08093": "Theoretical m/z 135.080442, Mass diff 0 (3.61 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O+H]+, Rule of HR True", "137.05998": "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True", "139.02167": "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS", "139.05775": "Theoretical m/z 139.058146, Mass diff 0 (0 ppm), Formula C8H11S", "143.04967": "Theoretical m/z 143.04969, Mass diff -0.001 (0 ppm), Formula C10H7O", "145.0649": "Theoretical m/z 145.064788, Mass diff 0 (0.77 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True", "146.07314": "Theoretical m/z 146.072623, Mass diff 0.001 (3.54 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-2H]+, Rule of HR False", "147.04451": "Theoretical m/z 147.044061, Mass diff 0 (3.05 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-3H]+, Rule of HR True", "147.08089": "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True", "149.00584": "Theoretical m/z 149.006111, Mass diff 0 (0 ppm), Formula C8H5OS", "149.04247": "Theoretical m/z 149.042496, Mass diff -0.001 (0 ppm), Formula C9H9S", "149.06004": "Theoretical m/z 149.059711, Mass diff 0 (2.21 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-H]+, Rule of HR True", "153.00082": "Theoretical m/z 153.001025, Mass diff 0 (0 ppm), Formula C7H5O2S", "153.0374": "Theoretical m/z 153.037411, Mass diff -0.001 (0 ppm), Formula C8H9OS", "161.06012": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", "162.0676": "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False", "163.07562": "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-H]+, Rule of HR True", "164.08348": "Theoretical m/z 164.083176, Mass diff 0 (1.85 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2]+, Rule of HR False", "165.09103": "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2+H]+, Rule of HR True", "167.01654": "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S", "167.05304": "Theoretical m/z 167.053061, Mass diff -0.001 (0 ppm), Formula C9H11OS", "171.0114": "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S", "177.03709": "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS", "195.04765": "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"}, "num_peaks": "49", "compound_name": "Furathiocarb", "retention_time": 7.19165, "precursor_mz": 383.1642, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.02665, 170322.0], [90.03748, 426298.0], [91.05442, 232061.0], [95.04954, 175219.0], [97.01102, 504855.0], [105.0702, 848188.0], [107.04936, 404555.0], [107.08593, 329012.0], [109.02874, 370826.0], [109.0651, 289619.0], [111.0808, 200502.0], [115.05464, 651489.0], [116.06246, 367386.0], [117.07032, 300497.0], [118.07793, 135317.0], [121.06524, 216247.0], [122.03665, 593314.0], [123.04434, 862460.0], [125.00596, 4842440.0], [131.04935, 572523.0], [133.0649, 1461373.0], [134.01871, 277355.0], [134.07285, 254631.0], [135.08093, 991426.0], [137.05998, 186090.0], [139.02167, 356706.0], [139.05775, 475631.0], [143.04967, 427124.0], [144.05734, 1163702.0], [145.0649, 273080.0], [146.07314, 822073.0], [147.04451, 460929.0], [147.08089, 234097.0], [149.00584, 154496.0], [149.04247, 1446405.0], [149.06004, 3536863.0], [153.00082, 192002.0], [153.0374, 1282857.0], [161.06012, 1492726.0], [162.0676, 9461931.0], [163.07562, 216378.0], [164.08348, 6924294.0], [165.09103, 228313.0], [167.01654, 354658.0], [167.05304, 10929155.0], [171.0114, 128914.0], [177.03709, 3978125.0], [180.02414, 213051.0], [195.04765, 11849349.0]]}, {"scannumber": "3333", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H11N3OS", "inchikey": "RRVIAQKBTUQODI-UHFFFAOYSA-N", "smiles": "CN=C(N(c1nc2c(s1)cccc2)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "109.01102": "Theoretical m/z 109.010646, Mass diff 0 (3.43 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True", "124.02193": "Theoretical m/z 124.021549, Mass diff 0 (3.07 ppm), SMILES SC=1C=CC=CC1N, Annotation [C6H7NS-H]+, Rule of HR True", "163.03316": "Theoretical m/z 163.032444, Mass diff 0.001 (4.39 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S-H]+, Rule of HR True", "165.04836": "Theoretical m/z 165.048094, Mass diff 0 (1.61 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Methabenzthiazuron", "retention_time": 6.711947, "precursor_mz": 222.0702, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 456372.0], [109.01102, 367319.0], [123.01394, 375280.0], [124.02193, 2568680.0], [132.06825, 123566.0], [150.02492, 9399192.0], [163.03316, 152108.0], [165.04836, 9598566.0]]}, {"scannumber": "1984", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H16N4OS", "inchikey": "HBPDKDSFLXWOAE-UHFFFAOYSA-N", "smiles": "CN=C(N(c1nnc(s1)C(C)(C)C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"88.0219": "Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True", "89.01719": "Theoretical m/z 89.016796, Mass diff 0 (4.43 ppm), SMILES N=C(S)NC, Annotation [C2H6N2S-H]+, Rule of HR True", "101.04233": "Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027693, Mass diff 0 (1.79 ppm), SMILES N=1N=C(SC1)NC, Annotation [C3H5N3S+H]+, Rule of HR True", "141.04826": "Theoretical m/z 141.048099, Mass diff 0 (1.14 ppm), SMILES N=1N=C(SC1)C(C)(C)C, Annotation [C6H10N2S-H]+, Rule of HR True", "142.04346": "Theoretical m/z 142.043344, Mass diff 0 (0.82 ppm), SMILES N=CSCN(C=NC)C, Annotation [C5H11N3S-3H]+, Rule of HR True", "156.05936": "Theoretical m/z 156.058994, Mass diff 0 (2.35 ppm), SMILES N=1N=C(SC1N)C(C)(C)C, Annotation [C6H11N3S-H]+, Rule of HR True", "172.09081": "Theoretical m/z 172.0903, Mass diff 0.001 (2.97 ppm), SMILES N=1N=C(SC1NC)C(C)(C)C, Annotation [C7H13N3S+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Tebuthiuron", "retention_time": 4.241355, "precursor_mz": 229.1121, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[88.0219, 230604.0], [89.01719, 2030070.0], [101.04233, 435137.0], [116.0279, 20609154.0], [141.04826, 319289.0], [142.04346, 1851694.0], [156.05936, 1133851.0], [157.06721, 6762498.0], [172.09081, 12592908.0]]}, {"scannumber": "2185", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H8N4OS", "inchikey": "HFCYZXMHUIHAQI-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccccc1)Nc1cnns1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "102.0123": "Theoretical m/z 102.012045, Mass diff 0 (2.5 ppm), SMILES N1=NC=C(S1)N, Annotation [C2H3N3S+H]+, Rule of HR True", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "127.99126": "Theoretical m/z 127.991302, Mass diff 0 (0.32 ppm), SMILES N=C(O)NC(SN)=C, Annotation [C3H7N3OS-5H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Thidiazuron", "retention_time": 4.909884, "precursor_mz": 221.0497, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.04957, 154355.0], [94.0652, 188105.0], [95.04929, 172328.0], [102.0123, 2547264.0], [105.04477, 127605.0], [120.04464, 76344.0], [127.99126, 615346.0]]}, {"scannumber": "2307", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2S", "inchikey": "HEZNVIYQEUHLNI-UHFFFAOYSA-N", "smiles": "CCSCc1ccccc1OC(=NC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC=1C=CC=CC1C, Annotation [C7H8O-H]+, Rule of HR True", "120.08101": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "134.0966": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"}, "num_peaks": "6", "compound_name": "Ethiofencarb", "retention_time": 5.074083, "precursor_mz": 226.09, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.04929, 42106.0], [105.04477, 32913.0], [107.04936, 243964.0], [120.08101, 4266.0], [134.0966, 5759.0], [147.93529, 2678.0]]}, {"scannumber": "2724", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2S", "inchikey": "YFBPRJGDJKVWAH-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cc(C)c(c(c1)C)SC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"121.06488": "Theoretical m/z 121.064792, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O-H]+, Rule of HR True", "122.07284": "Theoretical m/z 122.072617, Mass diff 0 (1.82 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O]+, Rule of HR False", "169.06853": "Theoretical m/z 169.068159, Mass diff 0 (2.19 ppm), SMILES OC=1C=C(C(SC)=C(C1)C)C, Annotation [C9H12OS+H]+, Rule of HR True", "226.08951": "Theoretical m/z 226.089628, Mass diff 0 (0.52 ppm), SMILES OC(=NC)OC=1C=C(C(SC)=C(C1)C)C, Annotation [C11H15NO2S+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Methiocarb", "retention_time": 6.352629, "precursor_mz": 226.0899, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[121.06488, 799606.0], [122.07284, 96691.0], [169.06853, 4882474.0], [226.08951, 145633.0]]}, {"scannumber": "1753", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H15NO3", "inchikey": "DUEPRVBVGDRKAG-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cccc2c1OC(C2)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05442": "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "105.03379": "Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True", "119.04944": "Theoretical m/z 119.049142, Mass diff 0 (2.5 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.04434": "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OCOC=1C=CC=CC1, Annotation [C7H8O2-H]+, Rule of HR True", "137.05997": "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES OCOC1=CC=CC(=C1)C, Annotation [C8H10O2-H]+, Rule of HR True", "147.08089": "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Carbofuran", "retention_time": 4.14677, "precursor_mz": 222.1128, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05442, 804154.0], [95.04929, 737907.0], [105.03379, 225770.0], [105.04506, 153330.0], [111.04436, 105844.0], [119.04944, 164758.0], [119.0857, 227890.0], [123.04434, 10121862.0], [137.05997, 448261.0], [147.08089, 104307.0]]}, {"scannumber": "4866", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H15N2O2Cl", "inchikey": "IVUXTESCPZUGJC-UHFFFAOYSA-N", "smiles": "Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"94.04169": "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "118.06519": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.07315": "Theoretical m/z 119.073499, Mass diff 0 (0 ppm), Formula C8H9N", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "126.99488": "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.01042": "Theoretical m/z 129.010176, Mass diff 0 (1.89 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True", "139.00583": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "146.06033": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "147.06796": "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "154.06534": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "155.07309": "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N", "163.03091": "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl", "163.08679": "Theoretical m/z 163.086582, Mass diff 0 (1.28 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O-H]+, Rule of HR True", "175.03131": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "182.05989": "Theoretical m/z 182.060037, Mass diff 0 (0.81 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-3H]+, Rule of HR True", "183.06813": "Theoretical m/z 183.067862, Mass diff 0 (1.46 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-2H]+, Rule of HR False", "190.04181": "Theoretical m/z 190.042352, Mass diff 0 (0 ppm), Formula C11H9ClN", "191.02574": "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO", "211.06313": "Theoretical m/z 211.062781, Mass diff 0 (1.65 ppm), SMILES O=CNC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C13H11NO2-2H]+, Rule of HR False", "218.03699": "Theoretical m/z 218.036716, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO-H]+, Rule of HR True", "219.04449": "Theoretical m/z 219.044541, Mass diff 0 (0.23 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO]+, Rule of HR False", "246.03224": "Theoretical m/z 246.031635, Mass diff 0.001 (2.46 ppm), SMILES O=CNC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1, Annotation [C13H10ClNO2-H]+, Rule of HR True"}, "num_peaks": "34", "compound_name": "Chloroxuron", "retention_time": 6.824893, "precursor_mz": 291.09, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[94.04169, 27706.0], [98.99973, 58512.0], [106.06546, 243512.0], [118.06519, 562204.0], [119.07315, 45536.0], [120.081, 78773.0], [126.99488, 83528.0], [128.06239, 310868.0], [129.01042, 87060.0], [139.00583, 288886.0], [145.0649, 99810.0], [146.06033, 24021.0], [147.06796, 35662.0], [149.01559, 36207.0], [152.00261, 21619.0], [154.06534, 101982.0], [155.06065, 198243.0], [155.07309, 108829.0], [163.03091, 1196885.0], [163.08679, 138657.0], [164.09476, 19883.0], [168.05711, 61850.0], [173.50755, 33783.0], [175.03131, 42262.0], [182.05989, 34322.0], [183.06813, 160230.0], [190.04181, 279261.0], [191.02574, 49125.0], [211.06313, 28451.0], [218.03699, 1977628.0], [219.04449, 20961.0], [233.15379, 75598.0], [246.03224, 40845.0], [249.18484, 96150.0]]}, {"scannumber": "2586", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H13N2OCl", "inchikey": "JXCGFZXSOMJFOA-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccc(c(c1)Cl)C)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03883": "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "104.04956": "Theoretical m/z 104.049478, Mass diff 0 (0.79 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-3H]+, Rule of HR True", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "105.05748": "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-2H]+, Rule of HR False", "113.01541": "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "125.01533": "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True", "132.04463": "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True", "133.05254": "Theoretical m/z 133.052222, Mass diff 0 (2.39 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-2H]+, Rule of HR False", "140.02612": "Theoretical m/z 140.026157, Mass diff 0 (0.26 ppm), SMILES ClC1=CC(N)=CC=C1C, Annotation [C7H8ClN-H]+, Rule of HR True", "153.02165": "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2", "168.02145": "Theoretical m/z 168.021076, Mass diff 0 (2.23 ppm), SMILES ClC1=CC(N=CO)=CC=C1C, Annotation [C8H8ClNO-H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Chlortoluron", "retention_time": 5.193264, "precursor_mz": 213.0795, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03883, 57032.0], [95.04929, 125786.0], [96.04461, 17062.0], [98.99973, 31149.0], [104.04956, 355337.0], [105.04477, 72262.0], [105.05748, 49060.0], [113.01541, 282031.0], [125.01533, 380427.0], [132.04463, 44913.0], [133.05254, 86668.0], [140.02612, 1662428.0], [153.02165, 91587.0], [168.02145, 83345.0]]}, {"scannumber": "2273", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H22N2O", "inchikey": "DQZCVNGCTZLGAQ-UHFFFAOYSA-N", "smiles": "CN(C(=NC1CCCCCCC1)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.07108": "Theoretical m/z 89.070936, Mass diff 0 (1.62 ppm), SMILES N=C(O)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True", "111.11694": "Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Cycluron", "retention_time": 5.00998, "precursor_mz": 199.1809, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.07108, 1303776.0], [111.11694, 18709.0], [147.92079, 14411.0], [147.93768, 15209.0]]}, {"scannumber": "3582", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H21NO4", "inchikey": "LNJNFVJKDJYTEU-UHFFFAOYSA-N", "smiles": "CCOc1cc(ccc1OCC)N=C(OC(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"152.07103": "Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True", "180.06563": "Theoretical m/z 180.065525, Mass diff 0 (0.58 ppm), SMILES OC(O)=NC1=CC=C(OCC)C=C1, Annotation [C9H11NO3-H]+, Rule of HR True", "180.10194": "Theoretical m/z 180.101911, Mass diff 0 (0.16 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C)C, Annotation [C10H13NO2+H]+, Rule of HR True", "198.0762": "Theoretical m/z 198.076078, Mass diff 0 (0.61 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(O)=C1, Annotation [C9H11NO4+H]+, Rule of HR True", "208.09682": "Theoretical m/z 208.09682, Mass diff 0 (0 ppm), SMILES OC=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO3-H]+, Rule of HR True", "226.10776": "Theoretical m/z 226.107389, Mass diff 0 (1.64 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO4+H]+, Rule of HR True", "268.15411": "Theoretical m/z 268.154341, Mass diff 0 (0.86 ppm), SMILES OC(=NC1=CC=C(OCC)C(OCC)=C1)OC(C)C, Annotation [C14H21NO4+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Diethofencarb", "retention_time": 6.124817, "precursor_mz": 268.1547, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[152.07103, 98482.0], [180.06563, 117586.0], [180.10194, 441784.0], [198.0762, 507187.0], [208.09682, 172166.0], [226.10776, 6612320.0], [268.15411, 115526.0]]}, {"scannumber": "5619", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9N2O2ClF2", "inchikey": "QQQYTWIFVNKMRW-UHFFFAOYSA-N", "smiles": "O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"141.01498": "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O", "158.04167": "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True", "311.03952": "Theoretical m/z 311.03935, Mass diff 0 (0.55 ppm), SMILES O=C(N=C(O)C=1C(F)=CC=CC1F)NC2=CC=C(Cl)C=C2, Annotation [C14H9ClF2N2O2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Diflubenzuron", "retention_time": 6.959446, "precursor_mz": 311.0396, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[141.01498, 340685.0], [158.04167, 9035608.0], [311.03952, 2283440.0]]}, {"scannumber": "3192", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10N2OCl2", "inchikey": "XMTQQYYKAHVGBJ-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"123.99487": "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00295": "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False", "132.96072": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "159.97182": "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "172.96721": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "187.96654": "Theoretical m/z 187.966449, Mass diff 0 (0.48 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Diuron", "retention_time": 5.711479, "precursor_mz": 233.0248, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[123.99487, 30141.0], [125.00295, 82231.0], [132.96072, 233186.0], [151.03258, 25890.0], [152.99777, 66942.0], [159.97182, 940217.0], [172.96721, 73012.0], [187.96654, 38425.0]]}, {"scannumber": "1320", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H13NO4", "inchikey": "SDKQRNRRDYRQKY-UHFFFAOYSA-N", "smiles": "CN=C(Oc1ccccc1C1OCCO1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "123.04434": "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC=1C=CC=CC1CO, Annotation [C7H8O2-H]+, Rule of HR True", "162.05486": "Theoretical m/z 162.054956, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True", "167.07042": "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC=1C=CC=CC1C2OCCO2, Annotation [C9H10O3+H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Dioxacarb", "retention_time": 2.808769, "precursor_mz": 224.092, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.04929, 26554.0], [123.04434, 805609.0], [162.05486, 264649.0], [167.07042, 1519113.0], [208.95668, 21966.0], [224.12801, 18664.0]]}, {"scannumber": "1667", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H13NO4", "inchikey": "XEGGRYVFLWGFHI-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cccc2c1OC(O2)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"109.02843": "Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True", "167.07042": "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC1=CC=CC=2OC(OC12)(C)C, Annotation [C9H10O3+H]+, Rule of HR True", "224.092": "Theoretical m/z 224.091734, Mass diff 0 (1.19 ppm), SMILES OC(=NC)OC1=CC=CC=2OC(OC12)(C)C, Annotation [C11H13NO4+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Bendiocarb", "retention_time": 4.036841, "precursor_mz": 224.092, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[109.02843, 576717.0], [167.07042, 2075283.0], [224.092, 50305.0], [224.12801, 22894.0]]}, {"scannumber": "2735", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H17NO2", "inchikey": "DIRFUJHNVNOBMY-VIFPVBQESA-N", "smiles": "CCC(c1ccccc1OC(=NC)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "151.1118": "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC=CC1C(C)CC, Annotation [C10H14O+H]+, Rule of HR True", "152.07103": "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True", "208.13309": "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)CC, Annotation [C12H17NO2+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Fenobucarb", "retention_time": 5.279047, "precursor_mz": 208.1339, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.04929, 2304002.0], [151.1118, 339052.0], [152.07103, 1283617.0], [208.13309, 261671.0], [208.15242, 67196.0]]}, {"scannumber": "7794", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H11N2O3ClF6", "inchikey": "RYLHNOVXKPXDIP-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"140.03102": "Theoretical m/z 140.030628, Mass diff 0 (2.8 ppm), SMILES FC1=CC=CC(F)=C1C=N, Annotation [C7H5F2N-H]+, Rule of HR True", "141.01498": "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O", "158.04167": "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True", "306.03055": "Theoretical m/z 306.030348, Mass diff 0 (0.66 ppm), SMILES FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N, Annotation [C13H8ClF4NO+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Flufenoxuron", "retention_time": 7.258582, "precursor_mz": 489.044, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[140.03102, 198040.0], [141.01498, 8731300.0], [141.02489, 125031.0], [158.04167, 5469943.0], [306.03055, 226666.0], [326.76685, 460767.0], [328.76389, 301405.0], [407.68225, 401379.0], [409.68002, 103253.0]]}, {"scannumber": "1879", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H11N2OF3", "inchikey": "RZILCCPWPBTYDO-UHFFFAOYSA-N", "smiles": "OC(=Nc1cccc(c1)C(F)(F)F)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"133.02617": "Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3", "140.03056": "Theoretical m/z 140.030633, Mass diff 0 (0.52 ppm), SMILES FC(F)C=1C=CC=C(N)C1, Annotation [C7H7F2N-3H]+, Rule of HR True", "141.02579": "Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2", "145.02599": "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True", "160.037": "Theoretical m/z 160.036853, Mass diff 0 (0.92 ppm), SMILES FC(F)(F)C=1C=CC=C(N)C1, Annotation [C7H6F3N-H]+, Rule of HR True", "163.0365": "Theoretical m/z 163.037074, Mass diff 0 (0 ppm), Formula C7H6F3O", "168.02554": "Theoretical m/z 168.025552, Mass diff 0 (0.07 ppm), SMILES FC(F)C=1C=CC=C(N=CO)C1, Annotation [C8H7F2NO-3H]+, Rule of HR True", "173.03194": "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2", "178.04784": "Theoretical m/z 178.047974, Mass diff 0 (0 ppm), Formula C7H7F3NO", "188.03226": "Theoretical m/z 188.031772, Mass diff 0 (2.59 ppm), SMILES FC(F)(F)C=1C=CC=C(N=CO)C1, Annotation [C8H6F3NO-H]+, Rule of HR True", "192.06305": "Theoretical m/z 192.063624, Mass diff 0 (0 ppm), Formula C8H9F3NO"}, "num_peaks": "14", "compound_name": "Fluometuron", "retention_time": 4.295248, "precursor_mz": 233.0903, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[133.02617, 72647.0], [140.03056, 412576.0], [141.02579, 30382.0], [145.02599, 1001995.0], [148.03093, 43335.0], [160.03375, 16242.0], [160.037, 1435798.0], [163.0365, 19807.0], [168.02554, 576288.0], [173.03194, 272722.0], [173.50755, 34131.0], [178.04784, 113811.0], [188.03226, 109696.0], [192.06305, 82452.0]]}, {"scannumber": "3521", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H10N3OCl", "inchikey": "GPXLRLUVLMHHIK-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccccc1)Nc1ccnc(c1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"93.04498": "Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "111.05567": "Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O", "129.02182": "Theoretical m/z 129.021406, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC(N)=C1, Annotation [C5H5ClN2+H]+, Rule of HR True", "155.00107": "Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O"}, "num_peaks": "6", "compound_name": "Forchlorfenuron", "retention_time": 6.068144, "precursor_mz": 248.0593, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[93.04498, 1144138.0], [94.06544, 222850.0], [111.05567, 15214406.0], [129.02182, 20609304.0], [137.03458, 1954463.0], [155.00107, 2962225.0]]}, {"scannumber": "1109", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H15NO4", "inchikey": "RHSUJRQZTQNSLL-JTQLQIEISA-N", "smiles": "CN=C(Oc1cccc2c1OC(C2O)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"135.08051": "Theoretical m/z 135.080448, Mass diff 0 (0.46 ppm), SMILES O(C=1C=CC=CC1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True", "163.07562": "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1C=2C=CC=CC2OC1(C)C, Annotation [C10H12O2-H]+, Rule of HR True", "181.08611": "Theoretical m/z 181.08592, Mass diff 0 (1.05 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C10H12O3+H]+, Rule of HR True", "207.06541": "Theoretical m/z 207.065734, Mass diff 0 (0 ppm), Formula C11H11O4", "220.09669": "Theoretical m/z 220.09682, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C12H15NO3-H]+, Rule of HR True", "238.10802": "Theoretical m/z 238.107389, Mass diff 0.001 (2.65 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C12H15NO4+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "3-Hydroxycarbofuran", "retention_time": 2.534817, "precursor_mz": 238.1075, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[135.08051, 61121.0], [163.07562, 1270756.0], [181.08611, 3459316.0], [207.06541, 67306.0], [208.95668, 38515.0], [220.09669, 446913.0], [238.10802, 398788.0]]}, {"scannumber": "7519", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H17N3O7ClF3", "inchikey": "VBCVPMMZEGZULK-NRFANRHFSA-N", "smiles": "COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"104.04956": "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N", "127.04175": "Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N", "128.06201": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "132.04463": "Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO", "134.0237": "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2", "137.0152": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "142.06526": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C2C(=C1)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True", "150.0106": "Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "160.05058": "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O", "162.01057": "Theoretical m/z 162.010507, Mass diff 0 (0.39 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-3H]+, Rule of HR True", "163.01862": "Theoretical m/z 163.018332, Mass diff 0 (1.77 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-2H]+, Rule of HR False", "163.03091": "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl", "164.02652": "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-H]+, Rule of HR True", "165.03412": "Theoretical m/z 165.033982, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN]+, Rule of HR False", "167.0258": "Theoretical m/z 167.025821, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C2C(=C1)CC(O)C2, Annotation [C9H9ClO-H]+, Rule of HR True", "168.02145": "Theoretical m/z 168.022072, Mass diff 0 (0 ppm), Formula C3H4F2N3O3", "174.99464": "Theoretical m/z 174.994521, Mass diff 0 (0.68 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-5H]+, Rule of HR True", "177.01054": "Theoretical m/z 177.010171, Mass diff 0 (2.08 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-3H]+, Rule of HR True", "177.03394": "Theoretical m/z 177.03404, Mass diff 0 (0 ppm), Formula C13H5O", "179.02611": "Theoretical m/z 179.025821, Mass diff 0 (1.61 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-H]+, Rule of HR True", "180.02089": "Theoretical m/z 180.021076, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO-H]+, Rule of HR True", "182.03682": "Theoretical m/z 182.036726, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO+H]+, Rule of HR True", "189.02151": "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2", "190.00526": "Theoretical m/z 190.005416, Mass diff 0 (0.82 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-5H]+, Rule of HR True", "190.04744": "Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6", "194.03688": "Theoretical m/z 194.036716, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-H]+, Rule of HR True", "195.02061": "Theoretical m/z 195.02074, Mass diff 0 (0.67 ppm), SMILES O=CC1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO2-H]+, Rule of HR True", "203.01863": "Theoretical m/z 203.018866, Mass diff 0 (1.16 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False", "204.00897": "Theoretical m/z 204.008496, Mass diff 0 (2.33 ppm), SMILES ClC=1C=CC=2C3=NNCOC3CC2C1, Annotation [C10H9ClN2O-4H]+, Rule of HR False", "207.02065": "Theoretical m/z 207.02073, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C1CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO2-3H]+, Rule of HR True", "208.01628": "Theoretical m/z 208.015979, Mass diff 0 (1.44 ppm), SMILES O=CC1(O)C(=N)C2=CC=C(Cl)C=C2C1, Annotation [C10H8ClNO2-H]+, Rule of HR True", "215.04312": "Theoretical m/z 215.043474, Mass diff 0 (0 ppm), Formula C5H12ClN2O5", "217.01668": "Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O", "218.04218": "Theoretical m/z 218.042337, Mass diff 0 (0.72 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True", "219.03232": "Theoretical m/z 219.032516, Mass diff 0 (0 ppm), Formula C11H8ClN2O", "223.01553": "Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO3-3H]+, Rule of HR True"}, "num_peaks": "38", "compound_name": "Indoxacarb", "retention_time": 7.23968, "precursor_mz": 528.0795, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[104.04956, 303700.0], [127.04175, 99545.0], [128.06201, 117126.0], [132.04463, 290691.0], [134.0237, 264912.0], [137.0152, 94534.0], [142.06526, 75186.0], [149.01559, 214826.0], [150.0106, 1405054.0], [155.06065, 232073.0], [160.05058, 254333.0], [162.01057, 1521152.0], [163.01862, 86648.0], [163.03091, 132653.0], [164.02652, 208730.0], [165.03412, 90438.0], [167.0258, 357529.0], [168.02145, 1690027.0], [174.99464, 101678.0], [177.01054, 92638.0], [177.03394, 231314.0], [179.02611, 358184.0], [180.02089, 413839.0], [182.03682, 119810.0], [189.02151, 643960.0], [190.00526, 1446936.0], [190.04744, 486518.0], [194.03688, 93119.0], [195.02061, 551503.0], [203.01863, 7362278.0], [204.00897, 308332.0], [207.02065, 269934.0], [208.01628, 221573.0], [215.04312, 81774.0], [217.01668, 489943.0], [218.04218, 536326.0], [219.03232, 457473.0], [223.01553, 87858.0]]}, {"scannumber": "3798", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H28N2O3", "inchikey": "NWUWYYSKZYIQAE-WMCAAGNKSA-N", "smiles": "CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"116.07085": "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True", "117.10262": "Theoretical m/z 117.10224, Mass diff 0 (3.25 ppm), SMILES N=C(O)C(N)C(C)C, Annotation [C5H12N2O+H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=C(C=CC1C)CC, Annotation [C9H12-H]+, Rule of HR True", "144.06569": "Theoretical m/z 144.065515, Mass diff 0 (1.22 ppm), SMILES OC(=NCCO)OC(C)C, Annotation [C6H13NO3-3H]+, Rule of HR True", "158.11795": "Theoretical m/z 158.117557, Mass diff 0 (2.48 ppm), SMILES OC(=NCC(C)C)OC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True", "161.09248": "Theoretical m/z 161.09207, Mass diff 0 (2.55 ppm), SMILES N=C(O)CN=C(O)OC(C)C, Annotation [C6H12N2O3+H]+, Rule of HR True", "186.11298": "Theoretical m/z 186.113018, Mass diff -0.001 (0 ppm), Formula C9H16NO3", "203.13902": "Theoretical m/z 203.139021, Mass diff 0 (0 ppm), SMILES N=C(O)C(N=C(O)OC(C)C)C(C)C, Annotation [C9H18N2O3+H]+, Rule of HR True", "321.21719": "Theoretical m/z 321.217268, Mass diff 0 (0.24 ppm), SMILES OC(=NC(C(O)=NC(C1=CC=C(C=C1)C)C)C(C)C)OC(C)C, Annotation [C18H28N2O3+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Iprovalicarb", "retention_time": 6.291288, "precursor_mz": 321.218, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[116.07085, 2061421.0], [117.10262, 213026.0], [119.0857, 8088768.0], [144.06569, 976637.0], [158.11795, 349762.0], [161.09248, 110448.0], [186.11298, 1809182.0], [203.13902, 3619220.0], [321.21719, 658523.0]]}, {"scannumber": "2221", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H18N2O", "inchikey": "PUIYMUZLKQOUOZ-UHFFFAOYSA-N", "smiles": "O=C(N(C)C)Nc1ccc(cc1)C(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05442": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.0621": "Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-2H]+, Rule of HR False", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "105.06991": "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True", "106.06517": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.08563": "Theoretical m/z 107.085524, Mass diff 0 (0.99 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10+H]+, Rule of HR True", "108.08108": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.0651": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "115.05431": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06998": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.06519": "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-3H]+, Rule of HR True", "119.0606": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "119.07315": "Theoretical m/z 119.072951, Mass diff 0 (1.67 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-2H]+, Rule of HR False", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES O=CNC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "134.0966": "Theoretical m/z 134.096424, Mass diff 0 (1.31 ppm), SMILES NC1=CC=C(C=C1)C(C)C, Annotation [C9H13N-H]+, Rule of HR True", "137.09615": "Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O", "147.0919": "Theoretical m/z 147.092223, Mass diff 0 (0 ppm), Formula C9H11N2", "162.09142": "Theoretical m/z 162.091343, Mass diff 0 (0.48 ppm), SMILES O=CNC1=CC=C(C=C1)C(C)C, Annotation [C10H13NO-H]+, Rule of HR True", "165.10242": "Theoretical m/z 165.102232, Mass diff 0 (1.14 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O+H]+, Rule of HR True"}, "num_peaks": "27", "compound_name": "Isoproturon", "retention_time": 4.953308, "precursor_mz": 207.1494, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05442, 804905.0], [92.04957, 254047.0], [93.0575, 33128.0], [93.07003, 116103.0], [94.06519, 63492.0], [95.04929, 164116.0], [103.05439, 51947.0], [104.0621, 43995.0], [105.04477, 78368.0], [105.06991, 101627.0], [106.06517, 86652.0], [107.08415, 19657.0], [107.08563, 575392.0], [108.08108, 26529.0], [109.0651, 34575.0], [115.05431, 109513.0], [117.06998, 312366.0], [118.06519, 123299.0], [119.0606, 36796.0], [119.07315, 606574.0], [120.04464, 242145.0], [132.08089, 72884.0], [134.0966, 1730390.0], [137.09615, 58215.0], [147.0919, 129941.0], [162.09142, 42617.0], [165.10242, 74899.0]]}, {"scannumber": "3991", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10N2O2Cl2", "inchikey": "XKJMBINCVNINCA-UHFFFAOYSA-N", "smiles": "CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"123.99524": "Theoretical m/z 123.994851, Mass diff 0 (3.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00295": "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True", "127.0187": "Theoretical m/z 127.018327, Mass diff 0 (2.94 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False", "132.96072": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.00574": "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO", "153.02165": "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2", "159.97182": "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "160.97951": "Theoretical m/z 160.979356, Mass diff 0 (0.96 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N]+, Rule of HR False", "165.02161": "Theoretical m/z 165.021402, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(N=CNC)C=C1, Annotation [C8H9ClN2-3H]+, Rule of HR True", "167.0009": "Theoretical m/z 167.001215, Mass diff 0 (0 ppm), Formula C7H4ClN2O", "173.98759": "Theoretical m/z 173.987181, Mass diff 0 (2.35 ppm), SMILES ClC1=CC=C(N=C)C=C1Cl, Annotation [C7H5Cl2N+H]+, Rule of HR True", "181.0168": "Theoretical m/z 181.016321, Mass diff 0 (2.65 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1, Annotation [C8H9ClN2O-3H]+, Rule of HR True", "216.99352": "Theoretical m/z 216.993, Mass diff 0.001 (2.4 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1Cl, Annotation [C8H8Cl2N2O-H]+, Rule of HR True"}, "num_peaks": "17", "compound_name": "Linuron", "retention_time": 6.428301, "precursor_mz": 249.0202, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[123.99524, 160993.0], [125.00295, 934482.0], [126.01085, 53171.0], [127.0187, 34132.0], [132.96072, 2098030.0], [133.96875, 42332.0], [142.00574, 58394.0], [153.02165, 907640.0], [154.02942, 31975.0], [159.97182, 1453641.0], [160.97951, 1564652.0], [165.02161, 76894.0], [167.0009, 34764.0], [173.98759, 32777.0], [181.0168, 457538.0], [182.02429, 570846.0], [216.99352, 182540.0]]}, {"scannumber": "2948", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11N2O2Br", "inchikey": "WLFDQEVORAMCIM-UHFFFAOYSA-N", "smiles": "CON(C(=O)Nc1ccc(cc1)Br)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True", "91.04183": "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False", "92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "110.06014": "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO", "119.0606": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "131.06062": "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2", "142.94916": "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br", "147.05553": "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True", "169.95995": "Theoretical m/z 169.95998, Mass diff 0 (0.17 ppm), SMILES BrC1=CC=C(N)C=C1, Annotation [C6H6BrN-H]+, Rule of HR True", "183.97557": "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN", "226.98169": "Theoretical m/z 226.981449, Mass diff 0 (1.06 ppm), SMILES O=C(NC1=CC=C(Br)C=C1)NC, Annotation [C8H9BrN2O-H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Metobromuron", "retention_time": 5.555997, "precursor_mz": 259.0081, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.03403, 60649.0], [91.04183, 2389714.0], [92.04957, 214805.0], [93.0575, 47461.0], [110.06014, 105724.0], [119.0606, 1438162.0], [120.06829, 52547.0], [131.06062, 84354.0], [142.94916, 1281698.0], [147.05553, 745419.0], [148.06332, 717928.0], [169.95995, 3654354.0], [170.96819, 2866842.0], [183.97557, 70285.0], [226.98169, 352678.0]]}, {"scannumber": "2345", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11N2O2Cl", "inchikey": "LKJPSUCKSLORMF-UHFFFAOYSA-N", "smiles": "CON(C(=O)Nc1ccc(cc1)Cl)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True", "91.04183": "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "119.0606": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True", "127.01831": "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False", "131.06062": "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2", "140.02657": "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN", "141.02174": "Theoretical m/z 141.021951, Mass diff 0 (0 ppm), Formula C6H6ClN2", "147.05553": "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True", "183.03224": "Theoretical m/z 183.031971, Mass diff 0 (1.47 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1)NC, Annotation [C8H9ClN2O-H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Monolinuron", "retention_time": 5.086284, "precursor_mz": 215.0587, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.03403, 245033.0], [91.04183, 266487.0], [92.0498, 149734.0], [93.0575, 65470.0], [98.99973, 5081895.0], [100.00744, 171810.0], [119.0606, 1725493.0], [120.06829, 76212.0], [126.01085, 4292995.0], [127.01831, 4179362.0], [131.06062, 91755.0], [140.02657, 95768.0], [141.02174, 52283.0], [147.05553, 873918.0], [148.06332, 1071865.0], [183.03224, 448058.0]]}, {"scannumber": "6056", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H19NO4", "inchikey": "HJUFTIJOISQSKQ-UHFFFAOYSA-N", "smiles": "CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"88.03963": "Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True", "116.07085": "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NCC)OCC, Annotation [C5H11NO2-H]+, Rule of HR True", "256.09756": "Theoretical m/z 256.09682, Mass diff 0.001 (2.89 ppm), SMILES OC=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C15H15NO3-H]+, Rule of HR True", "302.13986": "Theoretical m/z 302.138685, Mass diff 0.001 (3.89 ppm), SMILES OC(=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1)OCC, Annotation [C17H19NO4+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Fenoxycarb", "retention_time": 7.007411, "precursor_mz": 302.1392, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[88.03963, 3398675.0], [116.07085, 7870537.0], [256.09756, 3714539.0], [302.13986, 4154405.0]]}, {"scannumber": "1173", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H12N2O", "inchikey": "XXOYNJXVWVNOOJ-UHFFFAOYSA-N", "smiles": "CN(C(=Nc1ccccc1)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Fenuron", "retention_time": 2.603287, "precursor_mz": 165.1026, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.94795, 13666.0], [92.04957, 465012.0], [93.0575, 10288.0], [95.0478, 10698.0], [95.04929, 620773.0], [104.96333, 7099.0], [105.04477, 391134.0], [120.04464, 89335.0]]}, {"scannumber": "2001", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2", "inchikey": "QBSJMKIUCUGGNG-UHFFFAOYSA-N", "smiles": "CN=C(Oc1ccccc1C(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "137.09615": "Theoretical m/z 137.096098, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC=CC1C(C)C, Annotation [C9H12O+H]+, Rule of HR True", "152.07103": "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True", "194.11743": "Theoretical m/z 194.117552, Mass diff 0 (0.63 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)C, Annotation [C11H15NO2+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Isoprocarb", "retention_time": 4.552796, "precursor_mz": 194.1181, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.04929, 1741248.0], [137.09615, 1255669.0], [152.07103, 658146.0], [194.11743, 393850.0]]}, {"scannumber": "8910", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H18N3O4Cl", "inchikey": "HZRSNVGNWUDEFX-UHFFFAOYSA-N", "smiles": "COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"162.0554": "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True", "163.06332": "Theoretical m/z 163.062781, Mass diff 0.001 (3.31 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-2H]+, Rule of HR False", "164.07108": "Theoretical m/z 164.070606, Mass diff 0 (2.89 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-H]+, Rule of HR True", "194.08186": "Theoretical m/z 194.081165, Mass diff 0.001 (3.58 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1C, Annotation [C10H13NO3-H]+, Rule of HR True", "296.05969": "Theoretical m/z 296.058526, Mass diff 0.001 (3.93 ppm), SMILES ClC1=CC=C(C=C1)N2N=C(OCC=3C=CC=CC3N)C=C2, Annotation [C16H14ClN3O-3H]+, Rule of HR True", "324.05402": "Theoretical m/z 324.05343, Mass diff 0.001 (1.82 ppm), SMILES O=CNC=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C17H14ClN3O2-3H]+, Rule of HR True", "356.08151": "Theoretical m/z 356.080194, Mass diff -0.002 (0 ppm), Formula C18H15ClN3O3", "388.10776": "Theoretical m/z 388.105848, Mass diff 0.002 (4.93 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C19H18ClN3O4+H]+, Rule of HR True"}, "num_peaks": "11", "compound_name": "Pyraclostrobin", "retention_time": 7.421628, "precursor_mz": 388.107, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[162.0554, 983545.0], [163.06332, 1950324.0], [164.07108, 4818863.0], [194.08186, 23217608.0], [296.05423, 282175.0], [296.05969, 5986147.0], [324.05402, 1024635.0], [356.07611, 701579.0], [356.08151, 2958382.0], [357.08807, 317478.0], [388.10776, 6476718.0]]}, {"scannumber": "3358", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H20N2O", "inchikey": "JXVIIQLNUPXOII-UHFFFAOYSA-N", "smiles": "CC1CCCCC1NC(=Nc1ccccc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "97.10134": "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True", "105.04506": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "137.07117": "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Siduron_1", "retention_time": 5.922128, "precursor_mz": 233.1652, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 933541.0], [93.0575, 170423.0], [94.06544, 14211722.0], [95.04929, 2073643.0], [97.10134, 599721.0], [105.04506, 1075144.0], [120.04464, 1602718.0], [137.07117, 1760320.0]]}, {"scannumber": "3451", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H20N2O", "inchikey": "JXVIIQLNUPXOII-UHFFFAOYSA-N", "smiles": "CC1CCCCC1NC(=Nc1ccccc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "97.10134": "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "137.07117": "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Siduron_2", "retention_time": 6.048454, "precursor_mz": 233.1654, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.04957, 227079.0], [93.0575, 48287.0], [94.06519, 3308508.0], [95.04929, 491391.0], [97.10134, 147324.0], [105.04477, 331107.0], [120.04464, 414038.0], [137.07117, 494688.0]]}, {"scannumber": "6489", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16NOClS", "inchikey": "QHTQREMOGMZHJV-UHFFFAOYSA-N", "smiles": "CCN(C(=O)SCc1ccc(cc1)Cl)CC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03883": "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "125.01533": "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Thiobencarb", "retention_time": 7.094566, "precursor_mz": 258.0717, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03883, 1114558.0], [98.99973, 585236.0], [125.01533, 28327212.0]]}, {"scannumber": "5946", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H10N2O3ClF3", "inchikey": "XAIPTRIXGHTTNT-UHFFFAOYSA-N", "smiles": "O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"113.01541": "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "129.01042": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "138.011": "Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True", "138.99484": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "156.02116": "Theoretical m/z 156.02107, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=CC1C(=N)O, Annotation [C7H6ClNO+H]+, Rule of HR True", "178.04784": "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Triflumuron", "retention_time": 6.978649, "precursor_mz": 359.0412, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[113.01541, 658622.0], [129.01042, 138249.0], [138.011, 140957.0], [138.99484, 9851099.0], [139.00452, 474854.0], [156.02116, 3353307.0], [178.04784, 200379.0]]}, {"scannumber": "3629", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H13NO2", "inchikey": "VXPLXMJHHKHSOA-UHFFFAOYSA-N", "smiles": "CC(OC(=Nc1ccccc1)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05442": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "106.02882": "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO", "109.02843": "Theoretical m/z 109.028954, Mass diff 0 (0 ppm), Formula C6H5O2", "117.0574": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "124.03935": "Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2", "134.0237": "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2"}, "num_peaks": "13", "compound_name": "Propham", "retention_time": 6.134321, "precursor_mz": 180.1022, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05442, 8291.0], [93.0575, 2806.0], [95.04929, 8647.0], [96.04461, 67785.0], [97.02845, 206258.0], [105.0335, 4841.0], [105.04477, 6538.0], [106.02882, 185730.0], [109.02843, 2611.0], [117.0574, 2236.0], [124.03935, 187312.0], [134.0237, 14609.0], [152.0343, 3135.0]]}, {"scannumber": "1562", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO3", "inchikey": "ISRUGXGCCGIOQO-UHFFFAOYSA-N", "smiles": "CN=C(Oc1ccccc1OC(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"93.03366": "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True", "153.09126": "Theoretical m/z 153.091001, Mass diff 0 (1.69 ppm), SMILES OC=1C=CC=CC1OC(C)C, Annotation [C9H12O2+H]+, Rule of HR True", "168.06589": "Theoretical m/z 168.065519, Mass diff 0 (2.21 ppm), SMILES OC(=NC)OC=1C=CC=CC1O, Annotation [C8H9NO3+H]+, Rule of HR True", "210.11256": "Theoretical m/z 210.112471, Mass diff 0 (0.43 ppm), SMILES OC(=NC)OC=1C=CC=CC1OC(C)C, Annotation [C11H15NO3+H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Propoxur", "retention_time": 3.894733, "precursor_mz": 210.1129, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[93.03366, 11976.0], [111.04436, 1112660.0], [153.09126, 254920.0], [168.06589, 785437.0], [199.97662, 26875.0], [210.11256, 38244.0]]}, {"scannumber": "4942", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16N2OCl2", "inchikey": "CCGPUGMWYLICGL-UHFFFAOYSA-N", "smiles": "CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"114.09161": "Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO", "123.99487": "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00258": "Theoretical m/z 125.002676, Mass diff 0 (0.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False", "127.01831": "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False", "132.96072": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "159.97182": "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "161.98734": "Theoretical m/z 161.987181, Mass diff 0 (0.98 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N+H]+, Rule of HR True", "172.9666": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "187.96652": "Theoretical m/z 187.966449, Mass diff 0 (0.38 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Neburon", "retention_time": 6.834164, "precursor_mz": 275.0721, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[88.11217, 614563.0], [114.09161, 31817.0], [123.99487, 30163.0], [125.00258, 66386.0], [127.01831, 315476.0], [132.96072, 198326.0], [152.99777, 149347.0], [159.97182, 1502459.0], [161.98734, 127589.0], [172.9666, 45053.0], [173.50816, 20256.0], [187.96652, 106090.0]]}, {"scannumber": "1410", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H18N4O2", "inchikey": "YFGYUFNIOHWBOB-UHFFFAOYSA-N", "smiles": "CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True", "109.07641": "Theoretical m/z 109.076025, Mass diff 0 (3.53 ppm), SMILES N=1C=NC(=C(C1)C)C, Annotation [C6H8N2+H]+, Rule of HR True", "123.0557": "Theoretical m/z 123.055286, Mass diff 0 (3.36 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True", "137.07117": "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O", "139.08681": "Theoretical m/z 139.087138, Mass diff 0 (0 ppm), Formula C7H11N2O", "150.10287": "Theoretical m/z 150.102573, Mass diff 0 (1.98 ppm), SMILES N=1C=C(C(=NC1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "152.08211": "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC=1N=C(N=C(C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True", "166.09756": "Theoretical m/z 166.097492, Mass diff 0 (0.41 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True", "168.11327": "Theoretical m/z 168.113142, Mass diff 0 (0.76 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O+H]+, Rule of HR True", "180.11363": "Theoretical m/z 180.113687, Mass diff 0 (0 ppm), Formula C9H14N3O", "182.12914": "Theoretical m/z 182.129337, Mass diff 0 (0 ppm), Formula C9H16N3O", "195.16029": "Theoretical m/z 195.160972, Mass diff 0 (0 ppm), Formula C10H19N4"}, "num_peaks": "16", "compound_name": "Pirimicarb", "retention_time": 2.886323, "precursor_mz": 239.1508, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.07622, 1062158.0], [94.05271, 17085.0], [109.07641, 1234692.0], [123.0557, 18419.0], [124.06345, 155955.0], [137.07117, 726268.0], [138.0789, 659866.0], [139.08681, 37108.0], [150.10287, 446134.0], [152.08211, 433568.0], [166.09756, 38582.0], [167.10577, 250650.0], [168.11327, 14402.0], [180.11363, 53047.0], [182.12914, 1046026.0], [195.16029, 68565.0]]}, {"scannumber": "3089", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H17NO2", "inchikey": "DTAPQAJKAFRNJB-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cc(C)cc(c1)C(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True", "151.1118": "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=C(C=C(C1)C(C)C)C, Annotation [C10H14O+H]+, Rule of HR True", "208.13309": "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=C(C=C(C1)C(C)C)C, Annotation [C12H17NO2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Promecarb", "retention_time": 5.65392, "precursor_mz": 208.1339, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[109.0651, 1911986.0], [151.1118, 3833728.0], [208.13309, 173991.0]]}, {"scannumber": "2984", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H17N5S", "inchikey": "RQVYBGPQFYCBGX-UHFFFAOYSA-N", "smiles": "CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(=C)C(=NCC)N, Annotation [C4H9N3-3H]+, Rule of HR True", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "113.08218": "Theoretical m/z 113.082172, Mass diff 0 (0.07 ppm), SMILES N(=CN)C(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "140.09331": "Theoretical m/z 140.093077, Mass diff 0 (1.67 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5+H]+, Rule of HR True", "144.05919": "Theoretical m/z 144.058994, Mass diff 0 (1.36 ppm), SMILES N(=CSC)C(=NCC)N, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "184.06534": "Theoretical m/z 184.065143, Mass diff 0 (1.07 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S-H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True", "228.12772": "Theoretical m/z 228.127745, Mass diff 0 (0.11 ppm), SMILES N=1C(=NCC)NC(=NC(C)C)NC1SC, Annotation [C9H17N5S+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Ametryn", "retention_time": 4.38309, "precursor_mz": 228.1282, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 494786.0], [91.03273, 2410460.0], [96.05421, 57071.0], [96.05572, 4102907.0], [102.03746, 125646.0], [110.04619, 527391.0], [113.08218, 433234.0], [116.0279, 3479269.0], [138.07761, 1659836.0], [140.09331, 43027.0], [144.05919, 1428619.0], [158.04967, 1355067.0], [184.06534, 61690.0], [186.08095, 4152044.0], [228.12772, 94575.0]]}, {"scannumber": "7002", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H17N3O5", "inchikey": "WFDXOXNFNRHQEC-UHFFFAOYSA-N", "smiles": "COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"120.04499": "Theoretical m/z 120.044393, Mass diff 0.001 (4.97 ppm), SMILES N#CC=1C=CC=CC1O, Annotation [C7H5NO+H]+, Rule of HR True", "129.04543": "Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2", "130.0406": "Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3", "133.05293": "Theoretical m/z 133.052764, Mass diff -0.001 (0 ppm), Formula C8H7NO", "134.06076": "Theoretical m/z 134.060589, Mass diff -0.001 (0 ppm), Formula C8H8NO", "141.04556": "Theoretical m/z 141.045273, Mass diff -0.001 (0 ppm), Formula C9H5N2", "143.06114": "Theoretical m/z 143.060923, Mass diff -0.001 (0 ppm), Formula C9H7N2", "145.02927": "Theoretical m/z 145.028954, Mass diff -0.001 (0 ppm), Formula C9H5O2", "145.0527": "Theoretical m/z 145.052216, Mass diff 0 (3.33 ppm), SMILES N#CC=1C=CC=CC1OC=C, Annotation [C9H7NO]+, Rule of HR False", "155.06116": "Theoretical m/z 155.060923, Mass diff -0.001 (0 ppm), Formula C10H7N2", "156.04523": "Theoretical m/z 156.044939, Mass diff -0.001 (0 ppm), Formula C10H6NO", "169.04019": "Theoretical m/z 169.039636, Mass diff 0.001 (3.28 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-3H]+, Rule of HR True", "171.05582": "Theoretical m/z 171.055286, Mass diff 0.001 (3.12 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-H]+, Rule of HR True", "172.03992": "Theoretical m/z 172.039306, Mass diff 0.001 (3.57 ppm), SMILES N=COC=1C=CC=CC1C=COC, Annotation [C10H11NO2-5H]+, Rule of HR True", "177.05542": "Theoretical m/z 177.054615, Mass diff 0.001 (4.55 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC1, Annotation [C10H10O3-H]+, Rule of HR True", "182.0724": "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O", "183.05617": "Theoretical m/z 183.055292, Mass diff 0.001 (4.8 ppm), SMILES N=1C=NC(OC=2C=CC=CC2C)=CC1, Annotation [C11H10N2O-3H]+, Rule of HR True", "199.05089": "Theoretical m/z 199.050201, Mass diff 0.001 (3.46 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-5H]+, Rule of HR True", "200.03506": "Theoretical m/z 200.034225, Mass diff 0.001 (4.18 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC=N, Annotation [C11H11NO3-5H]+, Rule of HR True", "201.06636": "Theoretical m/z 201.065851, Mass diff 0.001 (2.53 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-3H]+, Rule of HR True", "210.0668": "Theoretical m/z 210.066737, Mass diff -0.001 (0 ppm), Formula C12H8N3O", "211.05078": "Theoretical m/z 211.050752, Mass diff -0.001 (0 ppm), Formula C12H7N2O2", "216.06657": "Theoretical m/z 216.065515, Mass diff 0.001 (4.88 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC(=N)C, Annotation [C12H13NO3-3H]+, Rule of HR True", "272.0834": "Theoretical m/z 272.082387, Mass diff -0.002 (0 ppm), Formula C17H10N3O", "273.06769": "Theoretical m/z 273.066403, Mass diff -0.002 (0 ppm), Formula C17H9N2O2", "273.0907": "Theoretical m/z 273.091555, Mass diff 0 (0 ppm), Formula C19H13O2", "275.08304": "Theoretical m/z 275.082053, Mass diff -0.002 (0 ppm), Formula C17H11N2O2", "287.08322": "Theoretical m/z 287.082053, Mass diff -0.002 (0 ppm), Formula C18H11N2O2", "288.06744": "Theoretical m/z 288.066068, Mass diff -0.002 (0 ppm), Formula C18H10NO3", "300.07855": "Theoretical m/z 300.077302, Mass diff -0.002 (0 ppm), Formula C18H10N3O2", "301.08551": "Theoretical m/z 301.08457, Mass diff 0.001 (3.12 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C)=C2, Annotation [C18H13N3O2-2H]+, Rule of HR False", "312.07855": "Theoretical m/z 312.077302, Mass diff -0.002 (0 ppm), Formula C19H10N3O2", "315.10245": "Theoretical m/z 315.102119, Mass diff -0.001 (0 ppm), Formula C21H15O3", "316.10916": "Theoretical m/z 316.108045, Mass diff 0.001 (3.53 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2, Annotation [C19H13N3O2+H]+, Rule of HR True", "328.07382": "Theoretical m/z 328.072216, Mass diff -0.002 (0 ppm), Formula C19H10N3O3", "329.08087": "Theoretical m/z 329.079504, Mass diff 0.001 (4.15 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=CO)=C2, Annotation [C19H13N3O3-2H]+, Rule of HR False", "344.10461": "Theoretical m/z 344.102955, Mass diff 0.002 (4.81 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2, Annotation [C20H15N3O3-H]+, Rule of HR True", "372.10004": "Theoretical m/z 372.098431, Mass diff -0.002 (0 ppm), Formula C21H14N3O4"}, "num_peaks": "46", "compound_name": "Azoxystrobin", "retention_time": 6.9269, "precursor_mz": 404.1249, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[120.04499, 298934.0], [129.04543, 475852.0], [130.0406, 263606.0], [133.05293, 386291.0], [134.06076, 1413032.0], [141.04556, 164042.0], [143.06114, 793237.0], [145.02927, 438571.0], [145.0527, 469026.0], [155.06116, 174099.0], [156.04523, 1265874.0], [169.04019, 657911.0], [170.04799, 171763.0], [171.03239, 360415.0], [171.05582, 571918.0], [172.03992, 1796369.0], [173.04782, 282353.0], [177.05542, 349400.0], [182.04868, 292236.0], [182.0724, 305597.0], [183.05617, 4029271.0], [199.05089, 723420.0], [200.03506, 1025293.0], [201.04263, 1807636.0], [201.06636, 510108.0], [210.04311, 1974682.0], [210.0668, 342264.0], [211.05078, 355209.0], [216.06657, 1168439.0], [246.07988, 182890.0], [272.0834, 1282380.0], [273.06769, 795436.0], [273.0907, 1168355.0], [274.07443, 221912.0], [275.08304, 260482.0], [287.08322, 453884.0], [288.06744, 172169.0], [300.07855, 1244681.0], [301.08551, 3241347.0], [312.07855, 219216.0], [315.10245, 205186.0], [316.10916, 292099.0], [328.07382, 3766201.0], [329.08087, 15964814.0], [344.10461, 2718360.0], [372.10004, 167044.0]]}, {"scannumber": "7850", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H23NO3", "inchikey": "CJPQIRJHIZUAQP-INIZCTEOSA-N", "smiles": "COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "120.081": "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True", "121.08883": "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False", "122.09673": "Theoretical m/z 122.096426, Mass diff 0 (2.49 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N+H]+, Rule of HR True", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "148.11217": "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Benalaxyl", "retention_time": 7.079875, "precursor_mz": 326.1756, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 11560916.0], [105.0702, 367839.0], [106.06546, 647312.0], [120.081, 385637.0], [121.08883, 11501126.0], [122.09673, 517871.0], [133.08878, 546024.0], [148.11217, 23207426.0]]}, {"scannumber": "6328", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H12N2OCl2", "inchikey": "WYEMLYFITZORAB-UHFFFAOYSA-N", "smiles": "Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "111.99506": "Theoretical m/z 111.994854, Mass diff 0 (1.84 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN-H]+, Rule of HR True", "114.01087": "Theoretical m/z 114.010504, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN+H]+, Rule of HR True", "130.00558": "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO", "139.99011": "Theoretical m/z 139.990316, Mass diff 0 (0 ppm), Formula C6H3ClNO", "216.08105": "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N", "228.08148": "Theoretical m/z 228.081324, Mass diff -0.001 (0 ppm), Formula C17H10N", "230.03716": "Theoretical m/z 230.036716, Mass diff 0 (1.93 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CO, Annotation [C13H10ClNO-H]+, Rule of HR True", "238.04195": "Theoretical m/z 238.042352, Mass diff 0 (0 ppm), Formula C15H9ClN", "243.09259": "Theoretical m/z 243.092223, Mass diff -0.001 (0 ppm), Formula C17H11N2", "253.07672": "Theoretical m/z 253.076018, Mass diff 0.001 (2.77 ppm), SMILES N=1C=CC=C(C1)C=NC=2C=CC=CC2C=3C=CC=CC3, Annotation [C18H14N2-5H]+, Rule of HR True", "264.05807": "Theoretical m/z 264.058002, Mass diff -0.001 (0 ppm), Formula C17H11ClN", "271.08762": "Theoretical m/z 271.086603, Mass diff 0.001 (3.75 ppm), SMILES OC(=NC=1C=CC=CC1C=2C=CC=CC2)C=3C=NC=CC3, Annotation [C18H14N2O-3H]+, Rule of HR True", "279.0686": "Theoretical m/z 279.068901, Mass diff 0 (0 ppm), Formula C17H12ClN2", "289.05276": "Theoretical m/z 289.052698, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CC=3C=NC=CC3, Annotation [C18H13ClN2-3H]+, Rule of HR True", "305.04871": "Theoretical m/z 305.048166, Mass diff -0.001 (0 ppm), Formula C18H10ClN2O", "307.06335": "Theoretical m/z 307.063282, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=C(O)C=3C=NC=CC3, Annotation [C18H13ClN2O-H]+, Rule of HR True"}, "num_peaks": "27", "compound_name": "Boscalid", "retention_time": 6.811709, "precursor_mz": 343.0408, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[96.04461, 588528.0], [111.99506, 131288.0], [112.03961, 562594.0], [114.01087, 183518.0], [130.00558, 256565.0], [139.99011, 1220289.0], [152.06248, 66998.0], [216.08105, 60699.0], [227.07349, 93814.0], [228.08148, 96430.0], [229.08876, 93365.0], [230.03716, 77307.0], [238.04195, 58994.0], [242.08464, 181011.0], [243.09259, 680474.0], [244.09969, 317520.0], [253.07672, 424600.0], [254.08458, 657164.0], [264.05807, 118437.0], [270.07944, 187992.0], [271.08762, 5868577.0], [272.09424, 5476461.0], [279.0686, 68522.0], [289.05276, 1245064.0], [305.04871, 107573.0], [306.05643, 72921.0], [307.06335, 2958245.0]]}, {"scannumber": "2756", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16N2O3", "inchikey": "AMRQXHFXNZFDCH-VIFPVBQESA-N", "smiles": "CCN=C(C(OC(=Nc1ccccc1)O)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.07622": "Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2", "100.07591": "Theoretical m/z 100.075687, Mass diff 0 (2.23 ppm), SMILES OC(=NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True", "118.08654": "Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "138.05496": "Theoretical m/z 138.05496, Mass diff 0 (0 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2+H]+, Rule of HR True", "144.06567": "Theoretical m/z 144.066068, Mass diff 0 (0 ppm), Formula C6H10NO3", "164.0705": "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES OC(=NC=1C=CC=CC1)OCC, Annotation [C9H11NO2-H]+, Rule of HR True", "192.0659": "Theoretical m/z 192.066068, Mass diff 0 (0 ppm), Formula C10H10NO3", "237.12401": "Theoretical m/z 237.123365, Mass diff 0.001 (2.72 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C(O)=NCC)C, Annotation [C12H16N2O3+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Carbetamide", "retention_time": 3.923062, "precursor_mz": 237.1238, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.07622, 86855.0], [100.07591, 86451.0], [118.08654, 1614784.0], [120.04464, 757563.0], [126.01047, 99599.0], [138.05496, 54640.0], [144.06567, 88684.0], [164.0705, 45687.0], [192.0659, 2143350.0], [237.07993, 102575.0], [237.09068, 314588.0], [237.12401, 187935.0]]}, {"scannumber": "6914", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H14N3O3Cl2F3", "inchikey": "MLKCGVHIFJBRCD-JTQLQIEISA-N", "smiles": "CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"87.03558": "Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True", "92.03108": "Theoretical m/z 92.030633, Mass diff 0 (4.85 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True", "140.99028": "Theoretical m/z 140.990182, Mass diff 0 (0.69 ppm), SMILES FC1=CC=C(C(Cl)=C1)C, Annotation [C7H6ClF-3H]+, Rule of HR True", "168.00159": "Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2", "168.98535": "Theoretical m/z 168.986102, Mass diff 0 (0 ppm), Formula C3F3N2O3", "169.00954": "Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2", "169.99326": "Theoretical m/z 169.993958, Mass diff 0 (0 ppm), Formula C5H7Cl2FN", "176.0387": "Theoretical m/z 176.039078, Mass diff 0 (0 ppm), Formula C6H8ClFN3", "176.96758": "Theoretical m/z 176.967865, Mass diff 0 (0 ppm), Formula C2HClF3N2O2", "183.0123": "Theoretical m/z 183.011987, Mass diff 0 (1.71 ppm), SMILES FC1=CC(Cl)=CC=C1NN=CC, Annotation [C8H8ClFN2-3H]+, Rule of HR True", "183.99632": "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True", "186.01216": "Theoretical m/z 186.011646, Mass diff 0.001 (2.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-H]+, Rule of HR True", "194.98845": "Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2", "195.99637": "Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3", "197.00471": "Theoretical m/z 197.005025, Mass diff 0 (0 ppm), Formula C9H3F2O3", "201.9623": "Theoretical m/z 201.962112, Mass diff 0 (0.93 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-5H]+, Rule of HR True", "203.97847": "Theoretical m/z 203.977762, Mass diff 0.001 (3.47 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-3H]+, Rule of HR True", "204.96245": "Theoretical m/z 204.962779, Mass diff 0 (0 ppm), Formula C3HClF3N2O3", "206.02895": "Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3", "207.03662": "Theoretical m/z 207.036994, Mass diff 0 (0 ppm), Formula C10H5F2N2O", "209.02803": "Theoretical m/z 209.028179, Mass diff 0 (0 ppm), Formula C10H7ClFN2", "209.99982": "Theoretical m/z 209.999066, Mass diff 0.001 (3.59 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-4H]+, Rule of HR False", "211.00719": "Theoretical m/z 211.006891, Mass diff 0 (1.42 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-3H]+, Rule of HR True", "212.01517": "Theoretical m/z 212.014716, Mass diff 0 (2.14 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-2H]+, Rule of HR False", "213.00288": "Theoretical m/z 213.003107, Mass diff 0 (0 ppm), Formula C9H4ClF2N2", "214.01096": "Theoretical m/z 214.011588, Mass diff 0 (0 ppm), Formula C9H3F3NO2", "215.02534": "Theoretical m/z 215.025681, Mass diff 0 (0 ppm), Formula C11H4FN2O2", "220.9915": "Theoretical m/z 220.991794, Mass diff 0 (0 ppm), Formula C10H3ClFN2O", "221.97609": "Theoretical m/z 221.976952, Mass diff 0 (0 ppm), Formula C7H3ClF2NO3", "222.00006": "Theoretical m/z 221.999071, Mass diff 0.001 (4.45 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-6H]+, Rule of HR False", "223.00748": "Theoretical m/z 223.006896, Mass diff 0.001 (2.62 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-5H]+, Rule of HR True", "223.9912": "Theoretical m/z 223.991459, Mass diff 0 (0 ppm), Formula C10H4ClFNO2", "226.03568": "Theoretical m/z 226.035885, Mass diff 0 (0 ppm), Formula C7H8ClF3N3", "227.98999": "Theoretical m/z 227.990684, Mass diff 0 (0 ppm), Formula C6H6Cl2F2N3", "228.9734": "Theoretical m/z 228.973557, Mass diff 0 (0 ppm), Formula C9H4Cl2FN2", "228.99759": "Theoretical m/z 228.998022, Mass diff 0 (0 ppm), Formula C9H4ClF2N2O", "229.9576": "Theoretical m/z 229.95703, Mass diff 0.001 (2.48 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-5H]+, Rule of HR True", "230.96507": "Theoretical m/z 230.964855, Mass diff 0 (0.93 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-4H]+, Rule of HR False", "231.97353": "Theoretical m/z 231.97268, Mass diff 0.001 (3.66 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-3H]+, Rule of HR True", "232.98094": "Theoretical m/z 232.980505, Mass diff 0 (1.87 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-2H]+, Rule of HR False", "233.00957": "Theoretical m/z 233.009336, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2", "233.99303": "Theoretical m/z 233.993351, Mass diff 0 (0 ppm), Formula C9H4ClF3NO", "236.01566": "Theoretical m/z 236.015924, Mass diff 0 (0 ppm), Formula C11H4F2NO3", "239.00291": "Theoretical m/z 239.003501, Mass diff 0 (0 ppm), Formula C7H6ClF2N2O3", "240.99757": "Theoretical m/z 240.998022, Mass diff 0 (0 ppm), Formula C10H4ClF2N2O", "242.00581": "Theoretical m/z 242.006334, Mass diff 0 (0 ppm), Formula C7H8Cl2F2N3", "246.98367": "Theoretical m/z 246.983575, Mass diff 0 (0.38 ppm), SMILES O=CN(N)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H9Cl2FN2O-3H]+, Rule of HR True", "248.98016": "Theoretical m/z 248.980928, Mass diff 0 (0 ppm), Formula C6H6Cl2F3N2O", "248.9865": "Theoretical m/z 248.986708, Mass diff 0 (0 ppm), Formula C11H3ClFN2O2", "249.9944": "Theoretical m/z 249.99502, Mass diff 0 (0 ppm), Formula C8H7Cl2FN3O", "251.02658": "Theoretical m/z 251.026823, Mass diff 0 (0 ppm), Formula C11H5F2N2O3", "252.03403": "Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N", "256.96869": "Theoretical m/z 256.969614, Mass diff 0 (0 ppm), Formula C7H5Cl2F2N2O2", "257.95212": "Theoretical m/z 257.951934, Mass diff 0 (0.72 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C10H8Cl2FNO2-5H]+, Rule of HR True", "258.96021": "Theoretical m/z 258.959764, Mass diff 0 (1.72 ppm), SMILES O=C(OC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C10H10Cl2FNO2-6H]+, Rule of HR False", "261.00433": "Theoretical m/z 261.003692, Mass diff 0.001 (2.45 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1F)N(CC)C(F)F, Annotation [C10H10ClF3N2O-5H]+, Rule of HR True", "268.00449": "Theoretical m/z 268.005585, Mass diff 0.001 (0 ppm), Formula C8H9Cl2FN3O2", "268.99277": "Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO", "270.00082": "Theoretical m/z 270.001249, Mass diff 0 (0 ppm), Formula C8H8Cl2F2N3O", "270.98462": "Theoretical m/z 270.983581, Mass diff 0.001 (3.84 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C11H11Cl2FN2O-5H]+, Rule of HR True", "274.97897": "Theoretical m/z 274.978484, Mass diff 0 (1.77 ppm), SMILES O=C(OC)C(Cl)CC1=CC(NN)=C(F)C=C1Cl, Annotation [C10H11Cl2FN2O2-5H]+, Rule of HR True", "276.97476": "Theoretical m/z 276.975842, Mass diff 0.001 (0 ppm), Formula C7H6Cl2F3N2O2", "280.02945": "Theoretical m/z 280.030195, Mass diff 0.001 (2.66 ppm), SMILES O=C(OCC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True", "282.0246": "Theoretical m/z 282.025258, Mass diff 0 (0 ppm), Formula C14H11Cl2FN", "284.96323": "Theoretical m/z 284.963386, Mass diff 0 (0 ppm), Formula C11H4Cl2FN2O2", "288.01102": "Theoretical m/z 288.01012, Mass diff 0.001 (3.12 ppm), SMILES O=C1NC(=NN1C=2C=C(C(Cl)=CC2F)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True", "290.03122": "Theoretical m/z 290.030262, Mass diff 0.001 (3.3 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True", "298.97946": "Theoretical m/z 298.978484, Mass diff 0.001 (3.26 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C12H11Cl2FN2O2-5H]+, Rule of HR True", "302.03137": "Theoretical m/z 302.030237, Mass diff 0.001 (3.75 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True", "303.0383": "Theoretical m/z 303.038062, Mass diff 0 (0.79 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False", "316.00662": "Theoretical m/z 316.006728, Mass diff 0 (0 ppm), Formula C9H10Cl2F2N3O3", "318.00153": "Theoretical m/z 318.000696, Mass diff 0.001 (2.62 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(=C2)CCCl, Annotation [C12H11Cl2F2N3O-3H]+, Rule of HR True", "320.04153": "Theoretical m/z 320.042051, Mass diff 0 (0 ppm), Formula C14H14Cl2F2NO", "338.00775": "Theoretical m/z 338.006916, Mass diff 0.001 (2.47 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CCCl, Annotation [C12H10Cl2F3N3O-H]+, Rule of HR True", "345.99677": "Theoretical m/z 345.99563, Mass diff 0.001 (3.3 ppm), SMILES O=CC(Cl)CC1=CC(=CC=C1Cl)N2N=C(N(C2=O)C(F)F)C, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True"}, "num_peaks": "75", "compound_name": "Carfentrazone ethyl", "retention_time": 6.898515, "precursor_mz": 412.045, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.03558, 102938.0], [92.03108, 108928.0], [140.99028, 93612.0], [168.00159, 290200.0], [168.98535, 256214.0], [169.00954, 280404.0], [169.99326, 139258.0], [176.0387, 59605.0], [176.96758, 2472383.0], [183.0123, 267100.0], [183.99632, 81664.0], [186.01216, 91455.0], [194.98845, 136592.0], [195.99637, 326492.0], [197.00471, 52605.0], [201.9623, 154634.0], [203.97847, 447264.0], [204.96245, 1832179.0], [206.02895, 92544.0], [207.03662, 171674.0], [209.02803, 384802.0], [209.99982, 113563.0], [211.00719, 472507.0], [212.01517, 66934.0], [213.00288, 312895.0], [214.01096, 51013.0], [215.02534, 55407.0], [220.9915, 95557.0], [221.97609, 58129.0], [222.00006, 181469.0], [223.00748, 74723.0], [223.9912, 1241221.0], [226.03568, 99992.0], [227.98999, 56867.0], [228.9734, 154659.0], [228.99759, 849754.0], [229.9576, 291454.0], [230.96507, 364210.0], [231.97353, 309882.0], [232.98094, 634253.0], [233.00957, 190835.0], [233.99303, 64478.0], [236.01566, 50291.0], [239.00291, 79639.0], [240.99757, 4112806.0], [242.00581, 1279056.0], [246.98367, 100821.0], [248.98016, 83634.0], [248.9865, 48588.0], [249.9944, 112801.0], [251.02658, 84213.0], [252.03403, 720952.0], [256.96869, 464576.0], [257.95212, 120792.0], [258.96021, 600062.0], [261.00433, 486923.0], [268.00449, 56951.0], [268.99277, 70677.0], [270.00082, 107703.0], [270.98462, 439596.0], [274.97897, 367619.0], [276.97476, 4577284.0], [280.02945, 127558.0], [282.0246, 396042.0], [284.96323, 117220.0], [288.01102, 1894072.0], [290.03122, 319337.0], [298.97946, 85527.0], [302.03137, 2921622.0], [303.0383, 181158.0], [316.00662, 372285.0], [318.00153, 484008.0], [320.04153, 58056.0], [338.00775, 410316.0], [345.99677, 2618042.0]]}, {"scannumber": "5260", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14N5O2BrCl2", "inchikey": "PSOVNZZNOMJUBI-UHFFFAOYSA-N", "smiles": "CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"283.92297": "Theoretical m/z 283.922088, Mass diff 0.001 (3.11 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(=N)O, Annotation [C9H9BrClN3O-5H]+, Rule of HR True", "450.93774": "Theoretical m/z 450.935882, Mass diff 0.002 (4.12 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(O)=NC2=C(Cl)C=C(C=C2C(=N)O)C, Annotation [C17H15BrCl2N4O2-5H]+, Rule of HR True", "463.96796": "Theoretical m/z 463.967487, Mass diff 0 (1.02 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=CC2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O-H]+, Rule of HR True", "481.97949": "Theoretical m/z 481.978071, Mass diff 0.001 (2.94 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=C(O)C2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O2+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Chlorantraniliprole", "retention_time": 6.589343, "precursor_mz": 481.9785, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[283.92297, 5735542.0], [450.93774, 4907420.0], [463.96796, 71876.0], [481.97949, 1501231.0]]}, {"scannumber": "9818", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H8N4Cl2", "inchikey": "UXADOQPNKNTIHB-UHFFFAOYSA-N", "smiles": "Clc1ccccc1c1nnc(nn1)c1ccccc1Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "102.03414": "Theoretical m/z 102.033822, Mass diff 0 (3.11 ppm), SMILES N=CC=1C=CC=CC1, Annotation [C7H7N-3H]+, Rule of HR True", "130.04021": "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES N=NC(=N)C=1C=CC=CC1, Annotation [C7H7N3-3H]+, Rule of HR True", "138.01057": "Theoretical m/z 138.010502, Mass diff 0 (0.5 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Clofentezine", "retention_time": 7.397017, "precursor_mz": 303.0207, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 44376.0], [102.03414, 382179.0], [120.04463, 495630.0], [130.04021, 2783936.0], [138.01057, 2494447.0]]}, {"scannumber": "5584", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H15N3", "inchikey": "HAORKNGNJCEJBX-UHFFFAOYSA-N", "smiles": "Cc1nc(Nc2ccccc2)nc(c1)C1CC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "92.06236": "Theoretical m/z 92.062054, Mass diff 0 (3.33 ppm), SMILES C(=CC1CC1)CC, Annotation [C7H12-4H]+, Rule of HR False", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "105.04505": "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065126, Mass diff 0 (3.15 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-3H]+, Rule of HR True", "107.07314": "Theoretical m/z 107.072951, Mass diff 0 (1.77 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-2H]+, Rule of HR False", "108.08108": "Theoretical m/z 108.080776, Mass diff 0 (2.81 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-H]+, Rule of HR True", "109.0761": "Theoretical m/z 109.076025, Mass diff 0 (0.69 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2+H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.0497": "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N", "117.0574": "Theoretical m/z 117.057299, Mass diff 0 (0.87 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-6H]+, Rule of HR False", "118.05279": "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-2H]+, Rule of HR False", "118.06519": "Theoretical m/z 118.065124, Mass diff 0 (0.56 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-5H]+, Rule of HR True", "119.06059": "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-H]+, Rule of HR True", "123.09197": "Theoretical m/z 123.091673, Mass diff 0 (2.41 ppm), SMILES N=1C=NC(=CC1C)CC, Annotation [C7H10N2+H]+, Rule of HR True", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.06062": "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True", "133.07642": "Theoretical m/z 133.076023, Mass diff 0 (2.99 ppm), SMILES N=1C=NC(=CC1C)C2CC2, Annotation [C8H10N2-H]+, Rule of HR True", "142.06525": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True", "143.07307": "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N", "144.05594": "Theoretical m/z 144.055627, Mass diff 0 (2.17 ppm), SMILES N=C(N=C)NC=1C=CC=CC1, Annotation [C8H9N3-3H]+, Rule of HR True", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.07616": "Theoretical m/z 145.076023, Mass diff 0 (0.95 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-H]+, Rule of HR True", "156.06825": "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False", "157.0762": "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True", "158.0838": "Theoretical m/z 158.083843, Mass diff 0 (0.27 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-4H]+, Rule of HR False", "159.09198": "Theoretical m/z 159.091668, Mass diff 0 (1.96 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-3H]+, Rule of HR True", "165.06998": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.06058": "Theoretical m/z 167.060368, Mass diff 0 (1.27 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)CC, Annotation [C11H14N2-7H]+, Rule of HR True", "168.06824": "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False", "168.08109": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "169.07619": "Theoretical m/z 169.076018, Mass diff 0 (1.01 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-5H]+, Rule of HR True", "171.09184": "Theoretical m/z 171.091668, Mass diff 0 (1 ppm), SMILES N(=CNC=1C=CC=CC1)CC2CC2, Annotation [C11H14N2-3H]+, Rule of HR True", "181.07629": "Theoretical m/z 181.076024, Mass diff 0 (1.47 ppm), SMILES N(=CNC=1C=CC=CC1)C(=CCC)C, Annotation [C12H16N2-7H]+, Rule of HR True", "182.08427": "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-4H]+, Rule of HR False", "182.09682": "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N", "183.09206": "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-3H]+, Rule of HR True", "184.08746": "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True", "185.10789": "Theoretical m/z 185.107319, Mass diff 0.001 (3.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-H]+, Rule of HR True", "193.07642": "Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2", "196.08698": "Theoretical m/z 196.086923, Mass diff 0 (0.29 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-3H]+, Rule of HR True", "198.10313": "Theoretical m/z 198.102573, Mass diff 0.001 (2.81 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-H]+, Rule of HR True", "207.0918": "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2", "209.10754": "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2", "210.10275": "Theoretical m/z 210.102573, Mass diff 0 (0.84 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C3CC3, Annotation [C13H13N3-H]+, Rule of HR True", "224.1181": "Theoretical m/z 224.118772, Mass diff 0 (0 ppm), Formula C14H14N3", "226.13422": "Theoretical m/z 226.133879, Mass diff 0 (1.51 ppm), SMILES N=1C(=NC(=CC1C)C2CC2)NC=3C=CC=CC3, Annotation [C14H15N3+H]+, Rule of HR True"}, "num_peaks": "68", "compound_name": "Cyprodinil", "retention_time": 6.669806, "precursor_mz": 226.1346, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 250501.0], [91.05441, 2917894.0], [92.0498, 1832571.0], [92.06236, 327913.0], [93.0575, 7935048.0], [94.06544, 551055.0], [95.04928, 1106686.0], [104.04984, 578815.0], [105.04505, 751939.0], [106.06546, 3348979.0], [107.07314, 366893.0], [108.06842, 996581.0], [108.08108, 5293585.0], [109.0761, 435067.0], [110.06014, 373109.0], [115.0543, 340655.0], [116.0497, 1136768.0], [117.0574, 936588.0], [118.05279, 3491518.0], [118.06519, 1243941.0], [119.06059, 3591314.0], [123.09197, 364628.0], [124.07606, 563904.0], [130.06528, 192669.0], [131.06062, 1377516.0], [132.06825, 1932161.0], [133.07642, 3211678.0], [134.06033, 753709.0], [142.06525, 584454.0], [143.06068, 1778669.0], [143.07307, 279220.0], [144.05594, 191195.0], [144.08099, 2104332.0], [145.07616, 882365.0], [149.07127, 251299.0], [156.06825, 169085.0], [157.0762, 329957.0], [158.0838, 181590.0], [159.09198, 963940.0], [165.06998, 303199.0], [167.06058, 287846.0], [167.07332, 1087973.0], [168.06824, 523675.0], [168.08109, 896186.0], [169.07619, 575896.0], [170.0843, 204211.0], [171.09184, 238779.0], [181.07629, 410526.0], [182.08427, 540213.0], [182.09682, 243307.0], [183.07944, 619682.0], [183.09206, 583441.0], [184.08746, 1461784.0], [185.10789, 904319.0], [191.07323, 180652.0], [193.07642, 1237200.0], [194.08405, 2240403.0], [196.08698, 270421.0], [197.09528, 430359.0], [198.10313, 664506.0], [199.11044, 212040.0], [207.0918, 1191559.0], [208.10004, 666594.0], [209.10754, 1644491.0], [210.10275, 4134248.0], [211.11086, 699261.0], [224.1181, 912227.0], [226.13422, 16374867.0]]}, {"scannumber": "614", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H10N6", "inchikey": "LVQDKIWDGQRHTE-UHFFFAOYSA-N", "smiles": "N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True", "108.05576": "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True", "110.0462": "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True", "125.08251": "Theoretical m/z 125.082172, Mass diff 0 (2.7 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True", "127.07288": "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True", "139.07271": "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True", "150.0777": "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True", "151.07292": "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True", "167.10403": "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Cyromazine_1", "retention_time": 0.7250975, "precursor_mz": 167.1043, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 569181.0], [108.05576, 364390.0], [110.0462, 49797.0], [125.08251, 178192.0], [127.07288, 24861.0], [139.07271, 33973.0], [150.0777, 7345.0], [151.07292, 35146.0], [167.10403, 54669.0]]}, {"scannumber": "946", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H10N6", "inchikey": "LVQDKIWDGQRHTE-UHFFFAOYSA-N", "smiles": "N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"108.05576": "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True", "110.0462": "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True", "112.06189": "Theoretical m/z 112.061771, Mass diff 0 (1.06 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-H]+, Rule of HR True", "125.08213": "Theoretical m/z 125.082172, Mass diff 0 (0.34 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True", "127.07288": "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True", "139.07271": "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True", "150.0777": "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True", "151.07292": "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True", "167.10403": "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Cyromazine_2", "retention_time": 1.057777, "precursor_mz": 167.1043, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05095, 323769.0], [100.08693, 5287.0], [108.05576, 223896.0], [110.0462, 30873.0], [112.06189, 4105.0], [125.08213, 95867.0], [127.07288, 11228.0], [139.07271, 22781.0], [150.0777, 3986.0], [151.07292, 16833.0], [155.01868, 3272.0], [167.10403, 33800.0]]}, {"scannumber": "7508", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H22N2O3", "inchikey": "WXUZAHCNPWONDH-UHFFFAOYSA-N", "smiles": "CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "116.0497": "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N", "117.0574": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "121.06523": "Theoretical m/z 121.064792, Mass diff 0 (3.62 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True", "121.08883": "Theoretical m/z 121.089149, Mass diff 0 (0 ppm), Formula C8H11N", "134.06033": "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True", "135.08092": "Theoretical m/z 135.080448, Mass diff 0 (3.5 ppm), SMILES O(C1=CC(=CC=C1C)C)C, Annotation [C9H12O-H]+, Rule of HR True", "148.07639": "Theoretical m/z 148.075687, Mass diff 0.001 (4.75 ppm), SMILES OC(=NC)CC=1C=CC=CC1, Annotation [C9H11NO-H]+, Rule of HR True", "148.11266": "Theoretical m/z 148.112074, Mass diff 0.001 (3.96 ppm), SMILES N(=CCC=1C=CC=CC1C)C, Annotation [C10H13N+H]+, Rule of HR True", "178.0778": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "180.08119": "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N", "193.10162": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "194.09711": "Theoretical m/z 194.096974, Mass diff -0.001 (0 ppm), Formula C14H12N", "195.10469": "Theoretical m/z 195.104799, Mass diff 0 (0 ppm), Formula C14H13N", "221.09647": "Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O", "222.09152": "Theoretical m/z 222.091889, Mass diff 0 (0 ppm), Formula C15H12NO"}, "num_peaks": "25", "compound_name": "Dimoxystrobin", "retention_time": 7.042906, "precursor_mz": 327.1716, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 267042.0], [91.05465, 1177860.0], [92.05786, 587003.0], [106.06546, 63219.0], [116.0497, 4287725.0], [117.0574, 207058.0], [118.06553, 62777.0], [121.06523, 72575.0], [121.08883, 992075.0], [122.09238, 613096.0], [134.06033, 559976.0], [135.08092, 79495.0], [148.07639, 58182.0], [148.11266, 1671042.0], [149.10986, 53924.0], [149.11572, 1649040.0], [178.0778, 129475.0], [180.08119, 207313.0], [193.10162, 104706.0], [194.09711, 110382.0], [195.10469, 223024.0], [221.09647, 105352.0], [222.09152, 46935.0], [222.10396, 66419.0], [223.09956, 719508.0]]}, {"scannumber": "11226", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H22N2O", "inchikey": "DMYHGDXADUDKCQ-UHFFFAOYSA-N", "smiles": "CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049472, Mass diff 0 (3.53 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True", "117.06997": "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True", "121.10135": "Theoretical m/z 121.101179, Mass diff 0 (1.41 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12+H]+, Rule of HR True", "130.02905": "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES OCC=1C=CC=CC1N=C, Annotation [C8H9NO-5H]+, Rule of HR True", "131.08598": "Theoretical m/z 131.085519, Mass diff 0 (3.52 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "133.10155": "Theoretical m/z 133.101169, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True", "145.10149": "Theoretical m/z 145.101175, Mass diff 0 (2.17 ppm), SMILES C=1C=C(C=CC1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True", "146.10915": "Theoretical m/z 146.109, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-2H]+, Rule of HR False", "147.05551": "Theoretical m/z 147.055296, Mass diff 0 (1.46 ppm), SMILES OC1=NC=NC=2C=CC=CC12, Annotation [C8H6N2O+H]+, Rule of HR True", "161.13255": "Theoretical m/z 161.13248, Mass diff 0 (0.43 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Fenazaquin", "retention_time": 7.977267, "precursor_mz": 307.1813, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 199112.0], [103.05439, 73599.0], [104.04984, 64148.0], [105.0702, 917430.0], [117.06997, 181158.0], [119.0857, 712865.0], [121.10135, 76811.0], [130.02905, 143777.0], [131.08598, 2116571.0], [133.10155, 485868.0], [145.10149, 85536.0], [146.10915, 4833104.0], [147.05551, 4215618.0], [161.13255, 3701806.0]]}, {"scannumber": "5614", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H17NO2Cl2", "inchikey": "VDLGAVXLJYLFDH-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.01299": "Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2", "97.10134": "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True", "142.00574": "Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True", "143.0134": "Theoretical m/z 143.013245, Mass diff 0 (1.08 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO]+, Rule of HR False", "177.98218": "Theoretical m/z 177.982099, Mass diff 0 (0.45 ppm), SMILES ClC1=C(Cl)C(N)=CC=C1O, Annotation [C6H5Cl2NO+H]+, Rule of HR True", "302.0708": "Theoretical m/z 302.070906, Mass diff 0 (0.35 ppm), SMILES ClC1=C(Cl)C(N=C(O)C2(C)CCCCC2)=CC=C1O, Annotation [C14H17Cl2NO2+H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Fenhexamid", "retention_time": 6.679342, "precursor_mz": 302.0717, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.01299, 111399.0], [97.10134, 4001007.0], [142.00574, 470488.0], [143.0134, 1124724.0], [177.98218, 162637.0], [302.0708, 49250.0]]}, {"scannumber": "10879", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H27N3O4", "inchikey": "YYJNOYZRYGDPNH-UHFFFAOYSA-N", "smiles": "Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.04206": "Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N", "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "93.05774": "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N", "94.04169": "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "95.06073": "Theoretical m/z 95.060375, Mass diff 0 (3.74 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2-H]+, Rule of HR True", "96.06861": "Theoretical m/z 96.0682, Mass diff 0 (4.27 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2]+, Rule of HR False", "104.04984": "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.02439": "Theoretical m/z 107.024538, Mass diff 0 (0 ppm), Formula C5H3N2O", "107.04966": "Theoretical m/z 107.049139, Mass diff 0.001 (4.87 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O+H]+, Rule of HR True", "109.04004": "Theoretical m/z 109.039636, Mass diff 0 (3.71 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-3H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CCC(=NNC)C, Annotation [C5H11N3-3H]+, Rule of HR True", "111.05566": "Theoretical m/z 111.055286, Mass diff 0 (3.37 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-H]+, Rule of HR True", "113.07121": "Theoretical m/z 113.070936, Mass diff 0 (2.42 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O+H]+, Rule of HR True", "117.05774": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "121.07632": "Theoretical m/z 121.076573, Mass diff 0 (0 ppm), Formula C7H9N2", "122.07175": "Theoretical m/z 122.07127, Mass diff 0 (3.94 ppm), SMILES N=CC1=CN(N=C1C)C, Annotation [C6H9N3-H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=C(C(=NN1C)C)C, Annotation [C6H10N2O-3H]+, Rule of HR True", "124.05084": "Theoretical m/z 124.050536, Mass diff 0 (2.45 ppm), SMILES ON=CCC(=NNC)C, Annotation [C5H11N3O-5H]+, Rule of HR True", "129.05762": "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N", "130.06567": "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N", "131.06102": "Theoretical m/z 131.060923, Mass diff -0.001 (0 ppm), Formula C8H7N2", "131.07352": "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N", "132.04504": "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OCC=1C=CC=CC1)=C, Annotation [C8H9NO-3H]+, Rule of HR True", "135.04469": "Theoretical m/z 135.044056, Mass diff 0.001 (4.7 ppm), SMILES O=C(O)C1=CC=C(C=C1)C, Annotation [C8H8O2-H]+, Rule of HR True", "136.05099": "Theoretical m/z 136.050531, Mass diff 0 (3.38 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-3H]+, Rule of HR True", "138.06671": "Theoretical m/z 138.066181, Mass diff 0.001 (3.83 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-H]+, Rule of HR True", "139.0507": "Theoretical m/z 139.050752, Mass diff 0 (0 ppm), Formula C6H7N2O2", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "142.0657": "Theoretical m/z 142.065674, Mass diff -0.001 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2", "143.07355": "Theoretical m/z 143.073499, Mass diff -0.001 (0 ppm), Formula C10H9N", "144.0448": "Theoretical m/z 144.044387, Mass diff 0 (2.87 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-5H]+, Rule of HR True", "144.06847": "Theoretical m/z 144.068748, Mass diff 0 (0 ppm), Formula C9H8N2", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.0527": "Theoretical m/z 145.052212, Mass diff 0 (3.36 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-4H]+, Rule of HR False", "145.06537": "Theoretical m/z 145.064798, Mass diff 0.001 (3.94 ppm), SMILES O(C=CCC)C=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True", "145.07661": "Theoretical m/z 145.076573, Mass diff -0.001 (0 ppm), Formula C9H9N2", "146.06033": "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-3H]+, Rule of HR True", "146.08401": "Theoretical m/z 146.084398, Mass diff 0 (0 ppm), Formula C9H10N2", "155.04976": "Theoretical m/z 155.04969, Mass diff -0.001 (0 ppm), Formula C11H7O", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "156.06877": "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2", "157.0614": "Theoretical m/z 157.061317, Mass diff -0.001 (0 ppm), Formula C6H9N2O3", "157.0762": "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2", "158.06033": "Theoretical m/z 158.060037, Mass diff 0 (1.85 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-3H]+, Rule of HR True", "158.08434": "Theoretical m/z 158.084398, Mass diff 0 (0 ppm), Formula C10H10N2", "159.06828": "Theoretical m/z 159.067862, Mass diff 0 (2.63 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-2H]+, Rule of HR False", "159.09198": "Theoretical m/z 159.092223, Mass diff 0 (0 ppm), Formula C10H11N2", "160.07613": "Theoretical m/z 160.075687, Mass diff 0 (2.77 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-H]+, Rule of HR True", "169.07677": "Theoretical m/z 169.076573, Mass diff -0.001 (0 ppm), Formula C11H9N2", "170.06049": "Theoretical m/z 170.060042, Mass diff 0 (2.63 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-5H]+, Rule of HR True", "171.05582": "Theoretical m/z 171.055292, Mass diff 0.001 (3.09 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-3H]+, Rule of HR True", "171.09184": "Theoretical m/z 171.092223, Mass diff 0 (0 ppm), Formula C11H11N2", "172.07626": "Theoretical m/z 172.075693, Mass diff 0.001 (3.3 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-3H]+, Rule of HR True", "172.08717": "Theoretical m/z 172.087472, Mass diff 0 (0 ppm), Formula C10H10N3", "173.07166": "Theoretical m/z 173.070942, Mass diff 0.001 (4.15 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-H]+, Rule of HR True", "174.07939": "Theoretical m/z 174.078767, Mass diff 0.001 (3.58 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O]+, Rule of HR False", "174.10281": "Theoretical m/z 174.103122, Mass diff 0 (0 ppm), Formula C10H12N3", "183.0555": "Theoretical m/z 183.055282, Mass diff 0 (1.19 ppm), SMILES N=CC(=COC=1C=CC=CC1)C(=N)C, Annotation [C11H12N2O-5H]+, Rule of HR True", "185.0714": "Theoretical m/z 185.070932, Mass diff 0 (2.53 ppm), SMILES N=1NC(OC=2C=CC=CC2)=C(C1C)C, Annotation [C11H12N2O-3H]+, Rule of HR True", "186.05576": "Theoretical m/z 186.054961, Mass diff 0.001 (4.29 ppm), SMILES ON=CC(=COC=1C=CC=CC1)CC, Annotation [C11H13NO2-5H]+, Rule of HR True", "186.10275": "Theoretical m/z 186.103122, Mass diff 0 (0 ppm), Formula C11H12N3", "187.08711": "Theoretical m/z 187.086582, Mass diff 0.001 (2.82 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O-H]+, Rule of HR True", "188.08208": "Theoretical m/z 188.081842, Mass diff 0 (1.27 ppm), SMILES N=CC=C(OC=1C=CC=CC1)N(N)C, Annotation [C10H13N3O-3H]+, Rule of HR True", "188.09454": "Theoretical m/z 188.094407, Mass diff 0 (0.71 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O]+, Rule of HR False", "189.10245": "Theoretical m/z 189.102232, Mass diff 0 (1.15 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O+H]+, Rule of HR True", "197.0715": "Theoretical m/z 197.071488, Mass diff -0.001 (0 ppm), Formula C12H9N2O", "199.08707": "Theoretical m/z 199.086593, Mass diff 0 (2.4 ppm), SMILES N=CC(=C(OC=1C=CC=CC1)NC)CC, Annotation [C12H16N2O-5H]+, Rule of HR True", "200.08215": "Theoretical m/z 200.081836, Mass diff 0 (1.57 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O-H]+, Rule of HR True", "201.10309": "Theoretical m/z 201.102237, Mass diff 0.001 (4.24 ppm), SMILES N1=C(C(=C(OC=2C=CC=CC2)N1C)C)C, Annotation [C12H14N2O-H]+, Rule of HR True", "202.09793": "Theoretical m/z 202.097486, Mass diff 0 (2.19 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O+H]+, Rule of HR True", "214.09836": "Theoretical m/z 214.097492, Mass diff 0.001 (4.05 ppm), SMILES N=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O-H]+, Rule of HR True", "230.09335": "Theoretical m/z 230.092395, Mass diff 0.001 (4.15 ppm), SMILES ON=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O2-H]+, Rule of HR True", "366.14682": "Theoretical m/z 366.145381, Mass diff -0.002 (0 ppm), Formula C20H20N3O4"}, "num_peaks": "90", "compound_name": "Fenpyroximate", "retention_time": 7.825895, "precursor_mz": 422.2081, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.04206, 117996.0], [91.05465, 106024.0], [92.0498, 87696.0], [93.05774, 260654.0], [94.04169, 108699.0], [95.04953, 62385.0], [95.06073, 350683.0], [96.06861, 923552.0], [104.04984, 232471.0], [106.06546, 218843.0], [107.02439, 77423.0], [107.04966, 430579.0], [109.04004, 148437.0], [110.0716, 266167.0], [111.05566, 267693.0], [112.06348, 143921.0], [113.07121, 165810.0], [117.05774, 475621.0], [118.06553, 207059.0], [121.0638, 98676.0], [121.07632, 211577.0], [122.07175, 1015735.0], [123.05569, 588803.0], [124.05084, 136544.0], [129.05762, 234973.0], [130.06567, 646047.0], [131.06102, 64470.0], [131.07352, 162979.0], [132.04504, 124496.0], [132.06866, 204911.0], [135.04469, 1656891.0], [136.05099, 82782.0], [137.05911, 95506.0], [138.06671, 5569473.0], [139.0507, 103856.0], [141.05769, 86459.0], [142.05298, 63910.0], [142.0657, 196862.0], [143.06068, 233150.0], [143.07355, 214610.0], [144.0448, 925002.0], [144.06847, 64229.0], [144.08099, 258802.0], [145.0527, 116335.0], [145.06537, 86828.0], [145.07661, 796518.0], [146.06033, 143788.0], [146.08401, 227348.0], [155.04976, 327910.0], [155.06065, 279544.0], [156.06877, 75745.0], [157.05295, 67758.0], [157.0614, 631707.0], [157.0762, 440265.0], [158.06033, 63862.0], [158.08434, 1135306.0], [159.06828, 1092296.0], [159.09198, 191557.0], [160.07613, 68662.0], [169.07677, 248853.0], [170.06049, 475510.0], [170.0843, 65958.0], [171.05582, 124587.0], [171.09184, 186652.0], [172.07626, 63322.0], [172.08717, 90299.0], [173.07166, 613565.0], [174.07939, 186701.0], [174.10281, 124566.0], [183.0555, 60224.0], [185.0714, 282332.0], [186.05576, 83272.0], [186.10275, 837404.0], [187.08711, 307005.0], [187.11115, 179545.0], [188.08208, 68182.0], [188.09454, 56664.0], [189.10245, 172485.0], [197.0715, 161124.0], [198.07919, 265419.0], [199.07426, 148687.0], [199.08707, 368116.0], [200.08215, 638373.0], [201.10309, 239504.0], [202.09793, 790032.0], [214.09836, 4878472.0], [215.10576, 1548726.0], [230.09335, 285190.0], [231.10078, 772223.0], [366.14682, 271014.0]]}, {"scannumber": "1609", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H6N3OF3", "inchikey": "RLQJEEJISHYWON-UHFFFAOYSA-N", "smiles": "N#CCN=C(c1cnccc1C(F)(F)F)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"98.04052": "Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN", "101.01998": "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2", "126.03515": "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO", "128.0309": "Theoretical m/z 128.030628, Mass diff 0 (2.13 ppm), SMILES FC(F)C=1C=CN=CC1, Annotation [C6H5F2N-H]+, Rule of HR True", "135.03584": "Theoretical m/z 135.035851, Mass diff -0.001 (0 ppm), Formula C7H4FN2", "140.03102": "Theoretical m/z 140.030633, Mass diff 0 (2.76 ppm), SMILES FC(F)C=1C=CN=CC1C, Annotation [C7H7F2N-3H]+, Rule of HR True", "144.02579": "Theoretical m/z 144.026095, Mass diff 0 (0 ppm), Formula C6H4F2NO", "146.02148": "Theoretical m/z 146.021213, Mass diff 0 (1.83 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N-H]+, Rule of HR True", "148.03722": "Theoretical m/z 148.036863, Mass diff 0 (2.41 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N+H]+, Rule of HR True", "153.04604": "Theoretical m/z 153.046416, Mass diff 0 (0 ppm), Formula C7H6FN2O", "155.04199": "Theoretical m/z 155.041538, Mass diff 0 (2.92 ppm), SMILES FC(F)C=1C=CN=CC1C=N, Annotation [C7H6F2N2-H]+, Rule of HR True", "156.02586": "Theoretical m/z 156.025552, Mass diff 0 (1.97 ppm), SMILES FC(F)C=1C=CN=CC1CO, Annotation [C7H7F2NO-3H]+, Rule of HR True", "164.03217": "Theoretical m/z 164.032323, Mass diff 0 (0 ppm), Formula C6H5F3NO", "174.01654": "Theoretical m/z 174.016673, Mass diff 0 (0 ppm), Formula C7H3F3NO", "175.0481": "Theoretical m/z 175.047758, Mass diff 0 (1.95 ppm), SMILES FC(F)(F)C=1C=CN=CC1C=N, Annotation [C7H5F3N2+H]+, Rule of HR True", "176.0318": "Theoretical m/z 176.031772, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C=1C=CN=CC1CO, Annotation [C7H6F3NO-H]+, Rule of HR True", "183.0369": "Theoretical m/z 183.036447, Mass diff 0 (2.48 ppm), SMILES FC(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H8F2N2O-3H]+, Rule of HR True", "203.04269": "Theoretical m/z 203.042667, Mass diff 0 (0.11 ppm), SMILES FC(F)(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H7F3N2O-H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Flonicamid", "retention_time": 1.603478, "precursor_mz": 230.054, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[98.04052, 1513015.0], [101.01998, 130358.0], [126.03515, 270418.0], [128.0309, 1130827.0], [129.03873, 894240.0], [134.04785, 187862.0], [135.03584, 106359.0], [136.04333, 85854.0], [140.03102, 72212.0], [144.02579, 576288.0], [146.02148, 1739781.0], [147.02966, 723489.0], [148.03722, 5717933.0], [153.04604, 178370.0], [155.04199, 750642.0], [156.02586, 62411.0], [164.03217, 431199.0], [174.01654, 1374723.0], [175.0481, 152887.0], [176.0318, 1685318.0], [183.0369, 1014810.0], [203.04269, 761411.0]]}, {"scannumber": "7721", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H16N4O5ClF", "inchikey": "UFEODZBUAFNAEU-UHFFFAOYSA-N", "smiles": "CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"90.03426": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "93.0339": "Theoretical m/z 93.033489, Mass diff 0 (4.42 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "106.02911": "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO", "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "118.05279": "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2", "119.03689": "Theoretical m/z 119.036566, Mass diff 0 (2.72 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-2H]+, Rule of HR False", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "122.04026": "Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN", "129.01041": "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC=1C=CC=CC1O, Annotation [C6H5ClO+H]+, Rule of HR True", "129.04503": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "130.02905": "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES N(=C)COC=1C=CC=CC1, Annotation [C8H9NO-5H]+, Rule of HR True", "130.04021": "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3", "132.04463": "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True", "134.04034": "Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN", "138.011": "Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1OC, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00627": "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2", "144.03229": "Theoretical m/z 144.031811, Mass diff 0 (3.33 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-4H]+, Rule of HR False", "145.04005": "Theoretical m/z 145.039636, Mass diff 0 (2.85 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-3H]+, Rule of HR True", "150.03526": "Theoretical m/z 150.034967, Mass diff 0 (1.95 ppm), SMILES FCC(=N)OC=1C=CC=CC1, Annotation [C8H8FNO-3H]+, Rule of HR True", "151.00616": "Theoretical m/z 151.006301, Mass diff 0 (0 ppm), Formula C7H4ClN2", "154.04019": "Theoretical m/z 154.040522, Mass diff 0 (0 ppm), Formula C9H4N3", "157.04028": "Theoretical m/z 157.039641, Mass diff 0.001 (4.07 ppm), SMILES N=CC(=NOC)C=1C=CC=CC1, Annotation [C9H10N2O-5H]+, Rule of HR True", "159.036": "Theoretical m/z 159.035851, Mass diff -0.001 (0 ppm), Formula C9H4FN2", "160.02722": "Theoretical m/z 160.027765, Mass diff 0 (0 ppm), Formula C5H7ClN3O", "161.03488": "Theoretical m/z 161.035102, Mass diff 0 (0 ppm), Formula C8H5N2O2", "162.03548": "Theoretical m/z 162.034967, Mass diff 0.001 (3.17 ppm), SMILES FC=C(N=C)OC=1C=CC=CC1, Annotation [C9H8FNO-3H]+, Rule of HR True", "162.04268": "Theoretical m/z 162.043415, Mass diff 0 (0 ppm), Formula C5H9ClN3O", "162.0554": "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES OCC(=NOC)C=1C=CC=CC1, Annotation [C9H11NO2-3H]+, Rule of HR True", "163.00633": "Theoretical m/z 163.006301, Mass diff -0.001 (0 ppm), Formula C8H4ClN2", "163.05046": "Theoretical m/z 163.050752, Mass diff 0 (0 ppm), Formula C8H7N2O2", "164.03441": "Theoretical m/z 164.034768, Mass diff 0 (0 ppm), Formula C8H6NO3", "168.00159": "Theoretical m/z 168.00163, Mass diff -0.001 (0 ppm), Formula C8H4ClFN", "170.03549": "Theoretical m/z 170.035437, Mass diff -0.001 (0 ppm), Formula C9H4N3O", "175.03069": "Theoretical m/z 175.030211, Mass diff 0 (2.73 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-5H]+, Rule of HR True", "176.0387": "Theoretical m/z 176.038037, Mass diff 0.001 (3.77 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-4H]+, Rule of HR False", "178.02998": "Theoretical m/z 178.030432, Mass diff 0 (0 ppm), Formula C9H5FNO2", "179.00104": "Theoretical m/z 179.001215, Mass diff 0 (0 ppm), Formula C8H4ClN2O", "183.99632": "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES FC=C(OC=1C=CC=CC1Cl)N, Annotation [C8H7ClFNO-3H]+, Rule of HR True", "188.03847": "Theoretical m/z 188.038046, Mass diff 0 (2.25 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-2H]+, Rule of HR False", "189.04591": "Theoretical m/z 189.045871, Mass diff 0 (0.2 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-H]+, Rule of HR True", "191.02574": "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO", "202.04166": "Theoretical m/z 202.042352, Mass diff 0 (0 ppm), Formula C12H9ClN", "205.04123": "Theoretical m/z 205.040775, Mass diff 0 (2.22 ppm), SMILES FC=1C(O)=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O2-H]+, Rule of HR True", "205.06093": "Theoretical m/z 205.060764, Mass diff 0 (0.81 ppm), SMILES ON=C(C1=NOCCO1)C=2C=CC=CC2, Annotation [C10H10N2O3-H]+, Rule of HR True", "214.00674": "Theoretical m/z 214.006565, Mass diff 0 (0.82 ppm), SMILES FC(=COC=1C=CC=CC1Cl)C(=N)O, Annotation [C9H7ClFNO2-H]+, Rule of HR True", "214.0412": "Theoretical m/z 214.041665, Mass diff 0 (0 ppm), Formula C11H5FN3O", "216.05721": "Theoretical m/z 216.058002, Mass diff 0 (0 ppm), Formula C13H11ClN", "218.03612": "Theoretical m/z 218.03658, Mass diff 0 (0 ppm), Formula C10H5FN3O2", "223.00748": "Theoretical m/z 223.0069, Mass diff 0.001 (2.6 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2Cl, Annotation [C10H6ClFN2O-H]+, Rule of HR True", "223.9912": "Theoretical m/z 223.990905, Mass diff 0 (1.32 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)CO, Annotation [C10H9ClFNO2-5H]+, Rule of HR True", "225.05933": "Theoretical m/z 225.059479, Mass diff 0 (0 ppm), Formula C11H11ClFN2", "228.04449": "Theoretical m/z 228.044939, Mass diff 0 (0 ppm), Formula C16H6NO", "229.02827": "Theoretical m/z 229.028206, Mass diff 0 (0.28 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-8H]+, Rule of HR False", "230.03622": "Theoretical m/z 230.036031, Mass diff 0 (0.82 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-7H]+, Rule of HR True", "240.04454": "Theoretical m/z 240.044939, Mass diff 0 (0 ppm), Formula C17H6NO", "241.05283": "Theoretical m/z 241.053251, Mass diff 0 (0 ppm), Formula C14H10ClN2", "244.05261": "Theoretical m/z 244.051675, Mass diff 0.001 (3.83 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C=NOC, Annotation [C12H10FN3O2-3H]+, Rule of HR True", "246.0312": "Theoretical m/z 246.030949, Mass diff 0 (1.02 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C(=N)O, Annotation [C11H12FN3O3-7H]+, Rule of HR True", "251.06181": "Theoretical m/z 251.062066, Mass diff 0 (0 ppm), Formula C15H8FN2O", "252.06947": "Theoretical m/z 252.070378, Mass diff 0 (0 ppm), Formula C12H12ClFN3", "255.03178": "Theoretical m/z 255.032516, Mass diff 0 (0 ppm), Formula C14H8ClN2O", "257.04721": "Theoretical m/z 257.046941, Mass diff 0 (1.05 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C12H13FN4O2-7H]+, Rule of HR True", "266.01273": "Theoretical m/z 266.013257, Mass diff 0 (0 ppm), Formula C11H6ClFN3O2", "274.06223": "Theoretical m/z 274.06225, Mass diff 0 (0.07 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C(=NOC)CO, Annotation [C13H12FN3O3-3H]+, Rule of HR True", "277.06509": "Theoretical m/z 277.065627, Mass diff 0 (0 ppm), Formula C13H11ClFN4", "278.07285": "Theoretical m/z 278.073652, Mass diff 0 (0 ppm), Formula C18H13ClN", "279.05734": "Theoretical m/z 279.056421, Mass diff 0.001 (3.29 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-3H]+, Rule of HR True", "280.06467": "Theoretical m/z 280.064246, Mass diff 0 (1.52 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-2H]+, Rule of HR False", "304.0531": "Theoretical m/z 304.053516, Mass diff 0 (1.37 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2-H]+, Rule of HR True", "306.0679": "Theoretical m/z 306.069166, Mass diff 0.001 (4.14 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2+H]+, Rule of HR True", "313.04251": "Theoretical m/z 313.04316, Mass diff 0 (0 ppm), Formula C18H11ClFO2", "315.03339": "Theoretical m/z 315.0331, Mass diff 0 (0.92 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2Cl)OC=3C=CC=CC3, Annotation [C16H10ClFN2O2-H]+, Rule of HR True", "318.06851": "Theoretical m/z 318.068567, Mass diff 0 (0 ppm), Formula C20H13ClNO", "331.0636": "Theoretical m/z 331.064405, Mass diff 0.001 (2.43 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C)OC=3C=CC=CC3Cl, Annotation [C17H12ClFN2O2+H]+, Rule of HR True", "340.02972": "Theoretical m/z 340.028344, Mass diff 0.001 (4.05 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-3H]+, Rule of HR True", "342.04449": "Theoretical m/z 342.043995, Mass diff 0 (1.45 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-H]+, Rule of HR True", "367.03973": "Theoretical m/z 367.03927, Mass diff 0 (1.25 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=N)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O2-3H]+, Rule of HR True", "383.03424": "Theoretical m/z 383.034173, Mass diff 0 (0.17 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=NO)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O3-3H]+, Rule of HR True"}, "num_peaks": "85", "compound_name": "Fluoxastrobin", "retention_time": 7.061409, "precursor_mz": 459.0882, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.03426, 262008.0], [93.0339, 81235.0], [95.04953, 126363.0], [104.04984, 132927.0], [105.04505, 96553.0], [106.02911, 119639.0], [111.04436, 132213.0], [118.05279, 109270.0], [119.03689, 143696.0], [120.04464, 501451.0], [122.04026, 150489.0], [129.01041, 330269.0], [129.04503, 292390.0], [130.02905, 326516.0], [130.04021, 649052.0], [132.04463, 118853.0], [134.04034, 93930.0], [138.011, 2207225.0], [138.99483, 184424.0], [139.00627, 992155.0], [144.03229, 102927.0], [145.04005, 956703.0], [150.03526, 1178492.0], [151.00616, 106379.0], [154.04019, 85122.0], [157.04028, 88434.0], [159.036, 96008.0], [160.02722, 141264.0], [160.04352, 103289.0], [161.03488, 323066.0], [162.03548, 140596.0], [162.04268, 203634.0], [162.0554, 114359.0], [163.00633, 194952.0], [163.05046, 168483.0], [164.03441, 768408.0], [168.00159, 464518.0], [170.03549, 190735.0], [175.03069, 390492.0], [176.0387, 156295.0], [178.02998, 1064297.0], [179.00104, 397625.0], [183.99632, 171687.0], [188.03847, 7591765.0], [188.05785, 92062.0], [189.04591, 91704.0], [190.04181, 129380.0], [191.02574, 180590.0], [202.04166, 121581.0], [205.04123, 347646.0], [205.06093, 241613.0], [214.00674, 231209.0], [214.0412, 97985.0], [216.05721, 78878.0], [218.03612, 98376.0], [223.00748, 102872.0], [223.9912, 115573.0], [225.05933, 90781.0], [228.04449, 112509.0], [229.02827, 136264.0], [230.03622, 724472.0], [240.04454, 142077.0], [241.05283, 128789.0], [244.05261, 88750.0], [246.0312, 274116.0], [251.06181, 83031.0], [252.06947, 77596.0], [255.03178, 103007.0], [257.04721, 91609.0], [266.01273, 226670.0], [274.06223, 117152.0], [277.06509, 115503.0], [278.07285, 221625.0], [279.05734, 137186.0], [280.06467, 243149.0], [304.0531, 127719.0], [306.0679, 3047910.0], [313.04251, 87383.0], [315.03339, 303129.0], [318.06851, 266951.0], [331.0636, 304000.0], [340.02972, 444209.0], [342.04449, 118004.0], [367.03973, 216560.0], [383.03424, 104628.0]]}, {"scannumber": "3979", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H16NO2F3", "inchikey": "PTCGDEVVHUXTMP-UHFFFAOYSA-N", "smiles": "CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "130.02905": "Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO", "145.02599": "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True", "166.06538": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "173.02094": "Theoretical m/z 173.021424, Mass diff 0 (0 ppm), Formula C8H4F3O", "194.0601": "Theoretical m/z 194.060037, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC(N=CC=2C=CC=CC2)=C1, Annotation [C13H11NO-3H]+, Rule of HR True", "214.06641": "Theoretical m/z 214.066817, Mass diff 0 (0 ppm), Formula C13H9FNO", "222.05511": "Theoretical m/z 222.055503, Mass diff 0 (0 ppm), Formula C14H8NO2", "242.06139": "Theoretical m/z 242.061732, Mass diff 0 (0 ppm), Formula C14H9FNO2", "262.06796": "Theoretical m/z 262.067402, Mass diff 0.001 (2.13 ppm), SMILES FC(F)C=1C=CC=CC1C(O)=NC=2C=CC=C(O)C2, Annotation [C14H11F2NO2-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Flutolanil", "retention_time": 6.193638, "precursor_mz": 324.1214, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[111.04436, 4020810.0], [121.03985, 3392917.0], [130.02905, 2402830.0], [145.02599, 877135.0], [166.06538, 168609.0], [173.02094, 3306207.0], [194.0601, 203214.0], [214.06641, 383897.0], [222.05511, 217155.0], [242.05533, 161728.0], [242.06139, 15929322.0], [262.06796, 878870.0]]}, {"scannumber": "3970", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H19NO4", "inchikey": "CIEXPHRYOLIQQD-ZDUSSCGKSA-N", "smiles": "COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.01299": "Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True"}, "num_peaks": "1", "compound_name": "Furalaxyl", "retention_time": 6.193638, "precursor_mz": 302.1392, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.01299, 22120298.0]]}, {"scannumber": "2732", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H14N2OCl2", "inchikey": "PZBPKYOVPCNPJY-AWEZNQCLSA-N", "smiles": "C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"102.04659": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "109.0761": "Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2", "122.99966": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "141.0703": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "175.03131": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "186.97179": "Theoretical m/z 186.9712, Mass diff 0.001 (3.15 ppm), SMILES ClC1=CC=C(C(Cl)=C1)COC, Annotation [C8H8Cl2O-3H]+, Rule of HR True", "200.98682": "Theoretical m/z 200.986841, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(OC)C, Annotation [C9H10Cl2O-3H]+, Rule of HR True", "255.00883": "Theoretical m/z 255.008655, Mass diff 0 (0.69 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)CN2C=NC=C2, Annotation [C11H10Cl2N2O-H]+, Rule of HR True"}, "num_peaks": "17", "compound_name": "Imazalil", "retention_time": 3.913752, "precursor_mz": 297.0566, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[102.04659, 83349.0], [109.0761, 370634.0], [122.99966, 169161.0], [129.07021, 173674.0], [137.01562, 175055.0], [138.02319, 151710.0], [141.0703, 676682.0], [149.01559, 103927.0], [150.02344, 201572.0], [158.97626, 8128112.0], [164.03893, 173925.0], [172.99223, 1736974.0], [175.03131, 122074.0], [176.0387, 901695.0], [186.97179, 139839.0], [200.98682, 142186.0], [255.00883, 411510.0]]}, {"scannumber": "2109", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10N5O2Cl", "inchikey": "YWTYJOPNNQFBPC-UHFFFAOYSA-N", "smiles": "O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"99.05553": "Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O", "105.04505": "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-3H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.06065": "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-H]+, Rule of HR True", "113.00283": "Theoretical m/z 113.002679, Mass diff 0 (1.34 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN]+, Rule of HR False", "119.06059": "Theoretical m/z 119.060373, Mass diff 0 (1.83 ppm), SMILES N=1C=CC=C(C1)CNC, Annotation [C7H10N2-3H]+, Rule of HR True", "120.05593": "Theoretical m/z 120.056172, Mass diff 0 (0 ppm), Formula C6H6N3", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True", "127.01869": "Theoretical m/z 127.018327, Mass diff 0 (2.86 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN]+, Rule of HR False", "128.02625": "Theoretical m/z 128.026152, Mass diff 0 (0.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN+H]+, Rule of HR True", "131.06062": "Theoretical m/z 131.060378, Mass diff 0 (1.85 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-5H]+, Rule of HR True", "132.05562": "Theoretical m/z 132.056172, Mass diff 0 (0 ppm), Formula C7H6N3", "133.076": "Theoretical m/z 133.076028, Mass diff 0 (0.21 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-3H]+, Rule of HR True", "134.07159": "Theoretical m/z 134.071822, Mass diff 0 (0 ppm), Formula C7H8N3", "141.02173": "Theoretical m/z 141.021396, Mass diff 0 (2.37 ppm), SMILES ClC1=NC=C(C=C1)CN, Annotation [C6H7ClN2-H]+, Rule of HR True", "146.0717": "Theoretical m/z 146.071273, Mass diff 0 (2.92 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-5H]+, Rule of HR True", "147.06651": "Theoretical m/z 147.067071, Mass diff 0 (0 ppm), Formula C7H7N4", "148.08702": "Theoretical m/z 148.086923, Mass diff 0 (0.66 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-3H]+, Rule of HR True", "158.07153": "Theoretical m/z 158.071267, Mass diff 0 (1.66 ppm), SMILES N=1C=CC=C(C1)CN2C=NCC2, Annotation [C9H11N3-3H]+, Rule of HR True", "159.06667": "Theoretical m/z 159.067071, Mass diff 0 (0 ppm), Formula C8H7N4", "166.01717": "Theoretical m/z 166.016656, Mass diff 0.001 (3.09 ppm), SMILES ClC1=NC=C(C=C1)CNC=N, Annotation [C7H8ClN3-3H]+, Rule of HR True", "167.03738": "Theoretical m/z 167.037057, Mass diff 0 (1.93 ppm), SMILES ClC1=NC=C(C=C1)CNCC, Annotation [C8H11ClN2-3H]+, Rule of HR True", "173.08266": "Theoretical m/z 173.082177, Mass diff 0 (2.79 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-3H]+, Rule of HR True", "175.09782": "Theoretical m/z 175.097828, Mass diff 0 (0.04 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-H]+, Rule of HR True", "180.03256": "Theoretical m/z 180.032297, Mass diff 0 (1.46 ppm), SMILES ClC1=NC=C(C=C1)CN(C=N)C, Annotation [C8H10ClN3-3H]+, Rule of HR True", "181.02791": "Theoretical m/z 181.027551, Mass diff 0 (1.98 ppm), SMILES ClC1=NC=C(C=C1)CNC(=N)N, Annotation [C7H9ClN4-3H]+, Rule of HR True", "191.09306": "Theoretical m/z 191.093286, Mass diff 0 (0 ppm), Formula C9H11N4O", "194.04849": "Theoretical m/z 194.047947, Mass diff 0.001 (2.8 ppm), SMILES ClC1=NC=C(C=C1)CN2C=NCC2, Annotation [C9H10ClN3-H]+, Rule of HR True", "209.05885": "Theoretical m/z 209.058857, Mass diff 0 (0.03 ppm), SMILES ClC1=NC=C(C=C1)CN2C(=NCC2)N, Annotation [C9H11ClN4-H]+, Rule of HR True"}, "num_peaks": "36", "compound_name": "Imidacloprid", "retention_time": 3.079668, "precursor_mz": 256.0602, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[99.05553, 45726.0], [105.04505, 49039.0], [106.06546, 54345.0], [107.06065, 64812.0], [113.00283, 42520.0], [119.04804, 44604.0], [119.06059, 69901.0], [120.05593, 48869.0], [126.01085, 269914.0], [127.01869, 53555.0], [128.02625, 263416.0], [131.06062, 65155.0], [132.05562, 39478.0], [133.06364, 158210.0], [133.076, 126641.0], [134.07159, 138270.0], [141.02173, 133666.0], [146.05891, 66316.0], [146.0717, 317182.0], [147.06651, 418911.0], [148.08702, 165957.0], [158.07153, 211685.0], [159.06667, 39062.0], [159.07906, 265140.0], [166.01717, 43422.0], [167.03738, 137027.0], [173.08266, 507123.0], [174.09048, 481291.0], [175.09782, 2784924.0], [180.03256, 49532.0], [181.02791, 160573.0], [191.09306, 100802.0], [194.04849, 73037.0], [208.05171, 91411.0], [209.05724, 1316587.0], [209.05885, 3531093.0]]}, {"scannumber": "7168", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22NO4Cl", "inchikey": "KWLVWJPJKJMCSH-JOCHJYFZSA-N", "smiles": "C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"204.10207": "Theoretical m/z 204.101911, Mass diff 0 (0.78 ppm), SMILES C#CCOC1=CC=C(C=C1)CCN=CO, Annotation [C12H13NO2+H]+, Rule of HR True", "328.11053": "Theoretical m/z 328.109877, Mass diff 0.001 (1.99 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C=C2, Annotation [C19H18ClNO2+H]+, Rule of HR True", "356.10495": "Theoretical m/z 356.104786, Mass diff 0 (0.46 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C20H20ClNO3-H]+, Rule of HR True", "412.13226": "Theoretical m/z 412.131025, Mass diff 0.001 (3 ppm), SMILES ClC1=CC=C(C=C1)C(OCC#C)C(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C23H22ClNO4+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Mandipropamid", "retention_time": 6.964275, "precursor_mz": 412.1314, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[204.10207, 530532.0], [328.11053, 16472820.0], [356.10495, 7175862.0], [412.04471, 215694.0], [412.13226, 2828841.0]]}, {"scannumber": "7089", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H13N3", "inchikey": "CIFWZNRJIBNXRE-UHFFFAOYSA-N", "smiles": "CC#Cc1nc(Nc2ccccc2)nc(c1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=C(C#CC)C=C, Annotation [C6H7N-3H]+, Rule of HR True", "91.04182": "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False", "91.05441": "Theoretical m/z 91.054223, Mass diff 0 (2.05 ppm), SMILES C(#CCC=CC)C, Annotation [C7H10-3H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-3H]+, Rule of HR True", "105.04505": "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True", "105.05748": "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-2H]+, Rule of HR False", "106.06546": "Theoretical m/z 106.065128, Mass diff 0 (3.13 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-H]+, Rule of HR True", "107.06065": "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True", "107.07314": "Theoretical m/z 107.072953, Mass diff 0 (1.75 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N]+, Rule of HR False", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.0497": "Theoretical m/z 116.049476, Mass diff 0 (1.93 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-5H]+, Rule of HR True", "117.0574": "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-4H]+, Rule of HR False", "118.05279": "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2]+, Rule of HR False", "118.06553": "Theoretical m/z 118.065126, Mass diff 0 (3.42 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-3H]+, Rule of HR True", "119.06059": "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2+H]+, Rule of HR True", "121.07632": "Theoretical m/z 121.076025, Mass diff 0 (2.44 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2+H]+, Rule of HR True", "128.04958": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.04503": "Theoretical m/z 129.044723, Mass diff 0 (2.38 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-5H]+, Rule of HR True", "129.05762": "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "130.04021": "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES C(#CC)C1=NC(=NC=C1)N, Annotation [C7H7N3-3H]+, Rule of HR True", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.06062": "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES C(#CC)C1=NC=NC(=C1)C, Annotation [C8H8N2-H]+, Rule of HR True", "139.05466": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.0497": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "142.06525": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True", "143.07307": "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N", "146.0717": "Theoretical m/z 146.071277, Mass diff 0 (2.89 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)N, Annotation [C8H9N3-H]+, Rule of HR True", "153.06992": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "154.06532": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06065": "Theoretical m/z 155.060373, Mass diff 0 (1.79 ppm), SMILES C#CC=NCNC=1C=CC=CC1, Annotation [C10H10N2-3H]+, Rule of HR True", "156.06825": "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False", "156.08081": "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N", "157.0762": "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True", "158.08434": "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False", "159.09198": "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True", "166.06538": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "167.06058": "Theoretical m/z 167.060378, Mass diff 0 (1.21 ppm), SMILES C#CC(=NCNC=1C=CC=CC1)C, Annotation [C11H12N2-5H]+, Rule of HR True", "168.06824": "Theoretical m/z 168.068203, Mass diff 0 (0.22 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-4H]+, Rule of HR False", "168.08109": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "169.07619": "Theoretical m/z 169.076028, Mass diff 0 (0.96 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-3H]+, Rule of HR True", "170.0968": "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N", "178.06569": "Theoretical m/z 178.065674, Mass diff -0.001 (0 ppm), Formula C13H8N", "179.06082": "Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2", "180.08119": "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N", "181.07629": "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2", "182.08427": "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-4H]+, Rule of HR False", "182.09682": "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N", "183.09206": "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-3H]+, Rule of HR True", "184.08746": "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True", "184.09952": "Theoretical m/z 184.099493, Mass diff 0 (0.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-2H]+, Rule of HR False", "190.06572": "Theoretical m/z 190.065674, Mass diff -0.001 (0 ppm), Formula C14H8N", "191.06046": "Theoretical m/z 191.060923, Mass diff 0 (0 ppm), Formula C13H7N2", "193.07642": "Theoretical m/z 193.076018, Mass diff 0 (2.08 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-5H]+, Rule of HR True", "194.0717": "Theoretical m/z 194.071277, Mass diff 0 (2.18 ppm), SMILES C#CC1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C12H9N3-H]+, Rule of HR True", "195.09225": "Theoretical m/z 195.091668, Mass diff 0.001 (2.98 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-3H]+, Rule of HR True", "197.10789": "Theoretical m/z 197.107319, Mass diff 0.001 (2.9 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-H]+, Rule of HR True", "205.07669": "Theoretical m/z 205.076573, Mass diff -0.001 (0 ppm), Formula C14H9N2", "207.0918": "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2", "208.08714": "Theoretical m/z 208.086918, Mass diff 0 (1.07 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C13H11N3-H]+, Rule of HR True", "222.10307": "Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3", "224.119": "Theoretical m/z 224.118223, Mass diff 0.001 (3.47 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)NC=2C=CC=CC2, Annotation [C14H13N3+H]+, Rule of HR True"}, "num_peaks": "102", "compound_name": "Mepanipyrim", "retention_time": 6.936112, "precursor_mz": 224.1185, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 517274.0], [90.03403, 2492239.0], [91.04182, 279822.0], [91.05441, 689902.0], [92.0498, 1156467.0], [93.0575, 1581720.0], [94.04169, 907699.0], [94.06544, 4247548.0], [95.04928, 7648441.0], [96.04461, 836099.0], [104.04984, 9863130.0], [105.04505, 4799141.0], [105.05748, 280682.0], [106.05285, 481449.0], [106.06546, 21345988.0], [107.06065, 1636304.0], [107.07314, 792818.0], [115.05464, 3041902.0], [116.0497, 1214108.0], [117.0574, 623912.0], [118.05279, 352181.0], [118.06553, 2089902.0], [119.06059, 6016274.0], [121.07632, 4716914.0], [122.06017, 546355.0], [124.07606, 570495.0], [128.04958, 351035.0], [128.06239, 268794.0], [129.04503, 342815.0], [129.05762, 223642.0], [129.07021, 809903.0], [130.04021, 505143.0], [130.05293, 226615.0], [130.06528, 631733.0], [131.06062, 6745162.0], [132.06825, 1922003.0], [139.05466, 759207.0], [139.08679, 888214.0], [140.0497, 2660486.0], [141.05769, 432867.0], [142.06525, 4535240.0], [143.06068, 6551342.0], [143.07307, 827696.0], [146.06033, 239932.0], [146.0717, 582762.0], [147.07945, 1981982.0], [149.07127, 472905.0], [152.06248, 907036.0], [153.06992, 747588.0], [154.06532, 634466.0], [155.06065, 477098.0], [156.06825, 343240.0], [156.08081, 938982.0], [157.0762, 689823.0], [157.08888, 215289.0], [158.08434, 241364.0], [159.09198, 967686.0], [160.07613, 1334605.0], [165.05745, 274138.0], [166.06538, 1659086.0], [167.06058, 783829.0], [167.07332, 1978108.0], [168.06824, 5290008.0], [168.08109, 220063.0], [169.06438, 286507.0], [169.07619, 592750.0], [170.0968, 225887.0], [178.06569, 490619.0], [179.06082, 272597.0], [179.07304, 1573880.0], [180.08119, 4503916.0], [181.07629, 4276790.0], [181.08871, 558180.0], [182.08427, 8178091.0], [182.09682, 299282.0], [183.07944, 1118528.0], [183.09206, 3652070.0], [184.08746, 3084619.0], [184.09952, 366883.0], [185.0714, 378043.0], [190.06572, 671329.0], [191.06046, 256444.0], [191.07323, 287427.0], [192.06876, 5238670.0], [193.07642, 340761.0], [194.0717, 335171.0], [194.08405, 455850.0], [195.09225, 1664615.0], [196.0995, 1003846.0], [197.09528, 319437.0], [197.10789, 734438.0], [205.07669, 7605397.0], [206.08452, 12079029.0], [207.0798, 627312.0], [207.0918, 5892684.0], [208.08714, 6327165.0], [208.09923, 895713.0], [209.09537, 7619410.0], [221.09558, 532629.0], [222.10307, 5281894.0], [223.11121, 2054946.0], [224.119, 13923746.0]]}, {"scannumber": "1471", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C7H14N4O3", "inchikey": "YKBZOVFACRVRJN-ZCFIWIBFSA-N", "smiles": "CN=C(NN(=O)=O)NCC1COCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"100.0872": "Theoretical m/z 100.086925, Mass diff 0 (2.75 ppm), SMILES N(=C(N)NCC)C, Annotation [C4H11N3-H]+, Rule of HR True", "112.08705": "Theoretical m/z 112.086923, Mass diff 0 (1.13 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-3H]+, Rule of HR True", "114.10273": "Theoretical m/z 114.102573, Mass diff 0 (1.38 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-H]+, Rule of HR True", "128.11842": "Theoretical m/z 128.118229, Mass diff 0 (1.49 ppm), SMILES N(=C(N)NCCCC)C, Annotation [C6H15N3-H]+, Rule of HR True", "203.11415": "Theoretical m/z 203.113859, Mass diff 0 (1.43 ppm), SMILES O=N(=O)NC(=NC)NCC1COCC1, Annotation [C7H14N4O3+H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Dinotefuran", "retention_time": 1.502809, "precursor_mz": 203.1141, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.07939, 212770.0], [100.0872, 147065.0], [101.09495, 14292.0], [112.08705, 103076.0], [113.09509, 522233.0], [114.10273, 536607.0], [127.11057, 50518.0], [128.11842, 69200.0], [129.08989, 1106553.0], [129.12611, 128089.0], [157.12112, 345152.0], [173.11627, 46987.0], [203.11415, 399504.0]]}, {"scannumber": "8648", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H16N4O2F6", "inchikey": "MIFOMMKAVSCNKQ-UHFFFAOYSA-N", "smiles": "N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "110.06045": "Theoretical m/z 110.060041, Mass diff 0 (3.71 ppm), SMILES OC1=CC=C(N)C=C1, Annotation [C6H7NO+H]+, Rule of HR True", "116.0497": "Theoretical m/z 116.049472, Mass diff 0 (1.96 ppm), SMILES N#CC1=CC=C(C=C1)C, Annotation [C8H7N-H]+, Rule of HR True", "128.04958": "Theoretical m/z 128.049478, Mass diff 0 (0.8 ppm), SMILES N#CC1=CC=C(C=C1)CC, Annotation [C9H9N-3H]+, Rule of HR True", "159.04192": "Theoretical m/z 159.041614, Mass diff 0 (1.92 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C, Annotation [C8H7F3-H]+, Rule of HR True", "171.04201": "Theoretical m/z 171.04162, Mass diff 0 (2.28 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)CC, Annotation [C9H9F3-3H]+, Rule of HR True", "174.05289": "Theoretical m/z 174.052504, Mass diff 0 (2.22 ppm), SMILES FC(F)(F)C=1C=CC=C(C=N)C1, Annotation [C8H6F3N+H]+, Rule of HR True", "176.03242": "Theoretical m/z 176.031772, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-H]+, Rule of HR True", "177.04025": "Theoretical m/z 177.039597, Mass diff 0.001 (3.69 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO]+, Rule of HR False", "178.04784": "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True", "190.065": "Theoretical m/z 190.065515, Mass diff 0 (0 ppm), Formula C6H9F5N", "191.07323": "Theoretical m/z 191.073299, Mass diff 0 (0 ppm), Formula C9H8FN4", "204.02695": "Theoretical m/z 204.027238, Mass diff 0 (0 ppm), Formula C8H5F3NO2", "219.09236": "Theoretical m/z 219.091678, Mass diff 0.001 (3.11 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C=2C=CC=CC2, Annotation [C15H12N2-H]+, Rule of HR True", "220.05638": "Theoretical m/z 220.057395, Mass diff 0 (0 ppm), Formula C12H8F2NO", "221.05324": "Theoretical m/z 221.053236, Mass diff 0 (0.02 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NC(=N)O, Annotation [C8H7F3N2O2+H]+, Rule of HR True", "233.05731": "Theoretical m/z 233.05781, Mass diff 0 (0 ppm), Formula C14H8F3", "238.06659": "Theoretical m/z 238.066817, Mass diff 0 (0 ppm), Formula C15H9FNO", "240.06252": "Theoretical m/z 240.063624, Mass diff 0.001 (0 ppm), Formula C12H9F3NO", "245.07082": "Theoretical m/z 245.071329, Mass diff 0 (0 ppm), Formula C8H10F5N2O", "247.06392": "Theoretical m/z 247.063129, Mass diff -0.001 (0 ppm), Formula C11H8FN4O2", "247.06705": "Theoretical m/z 247.067151, Mass diff 0 (0 ppm), Formula C16H8FN2", "260.0687": "Theoretical m/z 260.06817, Mass diff 0.001 (2.04 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)CC=2C=CC=CC2, Annotation [C15H12F3N-3H]+, Rule of HR True", "267.07318": "Theoretical m/z 267.072839, Mass diff 0 (1.28 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)F, Annotation [C16H12F2N2-3H]+, Rule of HR True", "273.06406": "Theoretical m/z 273.065101, Mass diff 0 (0 ppm), Formula C12H9F4N2O", "273.07617": "Theoretical m/z 273.077086, Mass diff 0.001 (3.36 ppm), SMILES N#CC1=CC=C(C=C1)CC=NN=CNC2=CC=C(O)C=C2, Annotation [C16H14N4O-5H]+, Rule of HR True", "287.07932": "Theoretical m/z 287.079059, Mass diff 0 (0.91 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)(F)F, Annotation [C16H11F3N2-H]+, Rule of HR True", "330.08609": "Theoretical m/z 330.084888, Mass diff 0.001 (3.64 ppm), SMILES N#CC1=CC=C(C=C1)CC(=NN=CO)C2=CC=CC(=C2)C(F)(F)F, Annotation [C17H12F3N3O-H]+, Rule of HR True"}, "num_peaks": "33", "compound_name": "Metaflumizone", "retention_time": 7.19479, "precursor_mz": 507.1251, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 112603.0], [92.0498, 159120.0], [93.0575, 96261.0], [110.06045, 137716.0], [116.0497, 2188022.0], [128.04958, 82526.0], [159.04192, 72170.0], [171.04201, 111513.0], [174.05289, 67561.0], [176.03242, 127986.0], [177.04025, 145377.0], [178.04784, 4081576.0], [190.065, 44917.0], [191.07323, 105042.0], [204.02695, 55744.0], [218.08452, 1276107.0], [219.09236, 53088.0], [220.05638, 42611.0], [221.05324, 329863.0], [233.05731, 59799.0], [238.06659, 64784.0], [240.06252, 447032.0], [245.07082, 222043.0], [247.06392, 273902.0], [247.06705, 1414469.0], [260.0687, 348712.0], [267.07318, 2569566.0], [273.06406, 84541.0], [273.07617, 78440.0], [286.07156, 143270.0], [287.07932, 2154516.0], [288.0871, 575359.0], [330.08609, 207585.0]]}, {"scannumber": "3592", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H21NO4", "inchikey": "ZQEIXNIJLIKNTD-LBPRGKRZSA-N", "smiles": "COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.06991": "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "117.0574": "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False", "118.06519": "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.081": "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True", "121.08883": "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.0731": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "134.09659": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.08881": "Theoretical m/z 145.088604, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False", "146.09682": "Theoretical m/z 146.096429, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True", "148.11217": "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True", "150.09151": "Theoretical m/z 150.091337, Mass diff 0 (1.15 ppm), SMILES O=CNC=1C(=CC=CC1C)C, Annotation [C9H11NO+H]+, Rule of HR True", "158.0966": "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N", "160.11201": "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N", "162.12798": "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N", "164.10716": "Theoretical m/z 164.106993, Mass diff 0 (1.02 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO+H]+, Rule of HR True", "192.13879": "Theoretical m/z 192.138288, Mass diff 0 (2.61 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True", "220.13348": "Theoretical m/z 220.133213, Mass diff 0 (1.21 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True"}, "num_peaks": "24", "compound_name": "Metalaxyl", "retention_time": 5.550616, "precursor_mz": 280.1547, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 81742.0], [105.06991, 446715.0], [117.0574, 85397.0], [118.06519, 181419.0], [119.0857, 203031.0], [120.081, 86040.0], [121.08883, 168662.0], [130.06528, 459915.0], [131.0731, 294735.0], [132.08089, 1629425.0], [133.08878, 1053467.0], [134.09659, 2186175.0], [144.08099, 390383.0], [145.08881, 2412390.0], [146.09682, 729220.0], [147.10434, 123350.0], [148.11217, 2255058.0], [150.09151, 223495.0], [158.0966, 105904.0], [160.11201, 8036024.0], [162.12798, 1800051.0], [164.10716, 139534.0], [192.13879, 614235.0], [220.13348, 136200.0]]}, {"scannumber": "4181", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17N4Cl", "inchikey": "HZJKXKUJVSEEFU-HNNXBMFYSA-N", "smiles": "CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "115.05431": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06212": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "125.01533": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "128.04958": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "150.0106": "Theoretical m/z 150.010502, Mass diff 0 (0.66 ppm), SMILES N#CCC1=CC=C(Cl)C=C1, Annotation [C8H6ClN-H]+, Rule of HR True", "151.03107": "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl", "153.06992": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "164.02652": "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN-H]+, Rule of HR True", "166.04185": "Theoretical m/z 166.041807, Mass diff 0 (0.26 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN+H]+, Rule of HR True", "175.03131": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "178.04208": "Theoretical m/z 178.041797, Mass diff 0 (1.59 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True"}, "num_peaks": "18", "compound_name": "Myclobutanil", "retention_time": 6.259462, "precursor_mz": 289.1221, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 46919.0], [98.99973, 29039.0], [115.05431, 84807.0], [116.06212, 93918.0], [125.01308, 47666.0], [125.01533, 2894088.0], [128.04958, 45144.0], [130.06528, 66651.0], [137.01562, 42490.0], [149.01559, 47429.0], [150.0106, 90969.0], [151.03107, 531808.0], [153.06992, 32172.0], [164.02652, 222253.0], [166.04185, 38601.0], [168.09337, 31175.0], [175.03131, 41390.0], [178.04208, 93247.0]]}, {"scannumber": "3029", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H18N2O4", "inchikey": "UWVQIROCRJWDKL-UHFFFAOYSA-N", "smiles": "COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"102.05517": "Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "160.07613": "Theoretical m/z 160.075693, Mass diff 0 (2.73 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True", "192.10234": "Theoretical m/z 192.101902, Mass diff 0 (2.28 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True", "219.11325": "Theoretical m/z 219.112802, Mass diff 0 (2.05 ppm), SMILES O=C(N(NC)C=1C(=CC=CC1C)C)COC, Annotation [C12H18N2O2-3H]+, Rule of HR True", "279.13367": "Theoretical m/z 279.133924, Mass diff 0 (0.91 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC2C)C, Annotation [C14H18N2O4+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Oxadixyl", "retention_time": 4.402048, "precursor_mz": 279.1344, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[102.05517, 448694.0], [132.08089, 139055.0], [133.08878, 111093.0], [160.07613, 49235.0], [192.10234, 94587.0], [219.11325, 4470994.0], [279.13367, 216370.0]]}, {"scannumber": "7968", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H16N3O2Cl3", "inchikey": "TVLSRXXIMLFWEO-UHFFFAOYSA-N", "smiles": "CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"265.95453": "Theoretical m/z 265.953693, Mass diff 0.001 (3.15 ppm), SMILES O=CNCCOC=1C(Cl)=CC(Cl)=CC1Cl, Annotation [C9H8Cl3NO2-H]+, Rule of HR True", "308.00125": "Theoretical m/z 308.000629, Mass diff 0.001 (2.02 ppm), SMILES O=CN(CCOC=1C(Cl)=CC(Cl)=CC1Cl)CCC, Annotation [C12H14Cl3NO2-H]+, Rule of HR True", "376.03964": "Theoretical m/z 376.038099, Mass diff 0.002 (4.1 ppm), SMILES O=C(N1C=NC=C1)N(CCOC=2C(Cl)=CC(Cl)=CC2Cl)CCC, Annotation [C15H16Cl3N3O2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Prochloraz", "retention_time": 7.089308, "precursor_mz": 376.0388, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[265.95453, 2776909.0], [308.00125, 53942956.0], [376.03964, 3704219.0]]}, {"scannumber": "2214", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ISEUFVQQFVOBCY-UHFFFAOYSA-N", "smiles": "COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3", "97.03974": "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Prometon_1", "retention_time": 3.185351, "precursor_mz": 226.1667, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 254026.0], [85.07622, 1248785.0], [86.03511, 7693232.0], [96.05572, 2045746.0], [97.03974, 2776563.0], [99.06665, 1175450.0], [100.05066, 9824308.0], [110.04619, 496522.0], [110.0716, 223643.0], [114.06643, 4195590.0], [128.08185, 3094754.0], [138.07761, 783556.0], [142.07253, 19868644.0], [168.0881, 278497.0], [170.10394, 12296676.0], [184.11964, 1858746.0]]}, {"scannumber": "2376", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ISEUFVQQFVOBCY-UHFFFAOYSA-N", "smiles": "COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3", "97.03974": "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True", "113.0825": "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True", "125.0461": "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1NC(=NCN1)OC, Annotation [C4H8N4O-3H]+, Rule of HR True", "127.09787": "Theoretical m/z 127.097828, Mass diff 0 (0.33 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07755": "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True", "226.16615": "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NC(C)C)NC(=NC(C)C)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Prometon_2", "retention_time": 3.288845, "precursor_mz": 226.1663, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 203704.0], [85.07622, 1795800.0], [86.03511, 4360152.0], [96.05572, 3992152.0], [97.03974, 3296917.0], [99.06665, 489124.0], [100.05066, 11922340.0], [110.04619, 311190.0], [110.0716, 143123.0], [113.0825, 152844.0], [114.06643, 5615716.0], [125.0461, 170765.0], [127.09787, 169642.0], [128.08185, 4145137.0], [129.0112, 167032.0], [138.07761, 953215.0], [142.07253, 8482599.0], [153.07755, 208846.0], [168.0881, 343548.0], [170.10394, 12923365.0], [184.11964, 137608.0], [226.16615, 243943.0]]}, {"scannumber": "1328", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H11N5O", "inchikey": "QHMTXANCGGJZRX-UHFFFAOYSA-N", "smiles": "CC1=NN=C(N(C1)N=Cc1cccnc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "105.04506": "Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Pymetrozine", "retention_time": 1.373368, "precursor_mz": 218.1044, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[96.04461, 383408.0], [105.04506, 15166273.0]]}, {"scannumber": "3243", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H15NO2", "inchikey": "YPCALTGLHFLNGA-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccccc1)C1=C(C)OCCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.04928": "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1C=C(C)CCC1, Annotation [C6H10O-3H]+, Rule of HR True", "97.02871": "Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True", "97.06489": "Theoretical m/z 97.064792, Mass diff 0 (1.01 ppm), SMILES O1C(=CCCC1)C, Annotation [C6H10O-H]+, Rule of HR True", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "125.05998": "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2"}, "num_peaks": "8", "compound_name": "Pyracarbolid", "retention_time": 4.72542, "precursor_mz": 218.1182, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.04956, 222486.0], [95.04928, 559755.0], [97.02871, 2882447.0], [97.06489, 514552.0], [105.04477, 279492.0], [107.04936, 2653095.0], [115.03907, 949155.0], [125.05998, 14590636.0]]}, {"scannumber": "3684", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H13N3", "inchikey": "ZLIBICFPKPWGIZ-UHFFFAOYSA-N", "smiles": "Cc1cc(C)nc(n1)Nc1ccccc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "107.06065": "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.0497": "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N", "117.0574": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "118.05279": "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-2H]+, Rule of HR False", "118.06519": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.06059": "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-H]+, Rule of HR True", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.06062": "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "139.05466": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.0497": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "142.06525": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True", "143.07307": "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N", "154.06532": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "156.06825": "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False", "156.08081": "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N", "158.08434": "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False", "158.0966": "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N", "159.09198": "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True", "166.06538": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "168.06824": "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False", "173.10771": "Theoretical m/z 173.107319, Mass diff 0 (2.26 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-H]+, Rule of HR True", "181.07629": "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2", "182.08427": "Theoretical m/z 182.084398, Mass diff 0 (0 ppm), Formula C12H10N2", "183.09206": "Theoretical m/z 183.092223, Mass diff 0 (0 ppm), Formula C12H11N2", "184.08679": "Theoretical m/z 184.086918, Mass diff 0 (0.69 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True", "198.10313": "Theoretical m/z 198.103122, Mass diff -0.001 (0 ppm), Formula C12H12N3", "200.11862": "Theoretical m/z 200.118223, Mass diff 0 (1.98 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3+H]+, Rule of HR True"}, "num_peaks": "43", "compound_name": "Pyrimethanil", "retention_time": 5.598423, "precursor_mz": 200.1186, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 269141.0], [92.0498, 1006183.0], [93.0575, 798806.0], [95.04928, 864623.0], [105.04505, 538940.0], [107.06065, 6806452.0], [115.05464, 651194.0], [116.0497, 189558.0], [117.0574, 297627.0], [118.05279, 470418.0], [118.06519, 941436.0], [119.06059, 1862863.0], [125.07124, 2658422.0], [129.07021, 373721.0], [131.06062, 510426.0], [132.08089, 163131.0], [139.05466, 180641.0], [140.0497, 332716.0], [141.05769, 348146.0], [142.06525, 1271766.0], [143.06068, 2584610.0], [143.07307, 643411.0], [154.06532, 150404.0], [155.06065, 150810.0], [156.06825, 358067.0], [156.08081, 843618.0], [158.08434, 235445.0], [158.0966, 250403.0], [159.09198, 1057014.0], [166.06538, 692025.0], [167.07332, 885398.0], [168.06824, 6869380.0], [173.10771, 334158.0], [173.50755, 193551.0], [181.07629, 2021052.0], [182.08163, 471666.0], [182.08427, 7602030.0], [183.09206, 8147444.0], [184.08679, 232595.0], [185.09505, 609372.0], [198.10313, 499158.0], [199.11044, 154902.0], [200.11862, 13352280.0]]}, {"scannumber": "10159", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H19NO3", "inchikey": "NHDHVHZZCFYRSB-INIZCTEOSA-N", "smiles": "CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05465": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "96.04461": "Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.06531": "Theoretical m/z 133.064798, Mass diff 0.001 (3.85 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-3H]+, Rule of HR True", "134.07285": "Theoretical m/z 134.072623, Mass diff 0 (1.69 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-2H]+, Rule of HR False", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.07043": "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9", "157.06509": "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O", "181.06517": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "185.05991": "Theoretical m/z 185.059711, Mass diff 0 (1.07 ppm), SMILES OC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C12H10O2-H]+, Rule of HR True", "194.07315": "Theoretical m/z 194.073165, Mass diff -0.001 (0 ppm), Formula C14H10O", "199.07576": "Theoretical m/z 199.075351, Mass diff 0 (2.05 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(OC)C=C2, Annotation [C13H12O2-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Pyriproxyfen", "retention_time": 7.483148, "precursor_mz": 322.1441, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05465, 1995486.0], [95.04953, 2794273.0], [96.04461, 57722984.0], [105.04505, 1487815.0], [105.0702, 2138528.0], [115.05464, 2166874.0], [119.04944, 13154060.0], [128.06239, 2789226.0], [129.07021, 18069414.0], [133.06531, 2250340.0], [134.07285, 5007071.0], [141.07028, 4802710.0], [153.07043, 578116.0], [155.06065, 601649.0], [157.06509, 3489445.0], [170.07298, 834102.0], [181.06517, 682957.0], [185.05991, 13867037.0], [186.06801, 602621.0], [194.07315, 653455.0], [199.07576, 804230.0]]}, {"scannumber": "5448", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H19NO2", "inchikey": "BCTQJXQXJVLSIG-UHFFFAOYSA-N", "smiles": "CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O-H]+, Rule of HR True", "108.0449": "Theoretical m/z 108.044391, Mass diff 0.001 (4.71 ppm), SMILES OC1=CC=CC(N)=C1, Annotation [C6H7NO-H]+, Rule of HR True", "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O+H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "119.04979": "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O", "136.03949": "Theoretical m/z 136.03931, Mass diff 0 (1.32 ppm), SMILES OC=NC=1C=CC=C(O)C1, Annotation [C7H7NO2-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Mepronil", "retention_time": 6.63015, "precursor_mz": 270.1492, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05465, 4818532.0], [107.04936, 268915.0], [108.0449, 232011.0], [109.0651, 1528311.0], [111.04436, 177960.0], [119.04979, 16405699.0], [119.0592, 353581.0], [136.03949, 166339.0]]}, {"scannumber": "3190", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H35NO2", "inchikey": "PUYXTUJWRLOUCW-PQUAAJSLSA-N", "smiles": "CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"100.11219": "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True", "102.09142": "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True", "126.12786": "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True", "144.13857": "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Spiroxamine_2", "retention_time": 4.628222, "precursor_mz": 298.2747, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[100.11219, 10585697.0], [102.09142, 415934.0], [126.12786, 286929.0], [144.13857, 10367585.0]]}, {"scannumber": "8797", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H24N3OCl", "inchikey": "ZZYSLNWGKKDOML-UHFFFAOYSA-N", "smiles": "CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"90.01088": "Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08593": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "117.02172": "Theoretical m/z 117.021398, Mass diff 0 (2.75 ppm), SMILES ClC=1C=NN(C1)C, Annotation [C4H5ClN2+H]+, Rule of HR True", "117.06997": "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True", "130.02946": "Theoretical m/z 130.029221, Mass diff 0 (1.84 ppm), SMILES ClC1=CNN=C1CC, Annotation [C5H7ClN2]+, Rule of HR False", "131.08559": "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "132.09351": "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False", "145.05318": "Theoretical m/z 145.052702, Mass diff 0 (3.3 ppm), SMILES ClC1=CN(N=C1CC)C, Annotation [C6H9ClN2+H]+, Rule of HR True", "145.10149": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.11679": "Theoretical m/z 147.116825, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True", "171.03239": "Theoretical m/z 171.031971, Mass diff 0 (2.45 ppm), SMILES O=CC1=C(Cl)C(=NN1C)CC, Annotation [C7H9ClN2O-H]+, Rule of HR True", "188.05853": "Theoretical m/z 188.058515, Mass diff 0 (0.08 ppm), SMILES O=C(N)C1=C(Cl)C(=NN1C)CC, Annotation [C7H10ClN3O+H]+, Rule of HR True", "200.05861": "Theoretical m/z 200.058521, Mass diff 0 (0.45 ppm), SMILES O=C(NC)C1=C(Cl)C(=NN1C)CC, Annotation [C8H12ClN3O-H]+, Rule of HR True", "334.16821": "Theoretical m/z 334.168074, Mass diff 0 (0.41 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(Cl)C(=NN2C)CC, Annotation [C18H24ClN3O+H]+, Rule of HR True"}, "num_peaks": "17", "compound_name": "Tebufenpyrad", "retention_time": 7.223254, "precursor_mz": 334.1692, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.01088, 682936.0], [91.05441, 694638.0], [105.0702, 2926113.0], [107.08593, 482744.0], [117.02172, 17275010.0], [117.06997, 1213127.0], [119.0857, 4335492.0], [130.02946, 271510.0], [131.08559, 179894.0], [132.09351, 4494128.0], [145.05318, 15327344.0], [145.10149, 224176.0], [147.11679, 8812113.0], [171.03239, 1499108.0], [188.05853, 456215.0], [200.05861, 396435.0], [334.16821, 933979.0]]}, {"scannumber": "2214", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "smiles": "CCN=c1nc([nH]c(n1)OC)NC(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "114.06643": "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Terbumeton_1", "retention_time": 3.185351, "precursor_mz": 226.1667, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 254026.0], [85.07622, 1248785.0], [86.03511, 7693232.0], [96.05572, 2045746.0], [97.03974, 2776563.0], [99.06665, 1175450.0], [100.05066, 9824308.0], [110.04619, 496522.0], [110.0716, 223643.0], [114.06643, 4195590.0], [128.08185, 3094754.0], [138.07761, 783556.0], [142.07253, 19868644.0], [168.0881, 278497.0], [170.10394, 12296676.0], [184.11964, 1858746.0]]}, {"scannumber": "2376", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "smiles": "CCN=c1nc([nH]c(n1)OC)NC(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True", "114.06643": "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True", "125.0461": "Theoretical m/z 125.045787, Mass diff 0 (2.5 ppm), SMILES N=C1N=CNC(=N1)OC, Annotation [C4H6N4O-H]+, Rule of HR True", "127.09787": "Theoretical m/z 127.098371, Mass diff 0 (0 ppm), Formula C5H11N4", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07755": "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES N1=CNC(=NC1=NCC)OC, Annotation [C6H10N4O-H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True", "226.16615": "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(N=C(NC1OC)NC(C)(C)C)=NCC, Annotation [C10H19N5O+H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Terbumeton_2", "retention_time": 3.288845, "precursor_mz": 226.1663, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 203704.0], [85.07622, 1795800.0], [86.03511, 4360152.0], [96.05572, 3992152.0], [97.03974, 3296917.0], [99.06665, 489124.0], [100.05066, 11922340.0], [110.04619, 311190.0], [110.0716, 143123.0], [113.0825, 152844.0], [114.06643, 5615716.0], [125.0461, 170765.0], [127.09787, 169642.0], [128.08185, 4145137.0], [129.0112, 167032.0], [138.07761, 953215.0], [142.07253, 8482599.0], [153.07755, 208846.0], [168.0881, 343548.0], [170.10394, 12923365.0], [184.11964, 137608.0], [226.16615, 243943.0]]}, {"scannumber": "4753", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H16N3O2Cl", "inchikey": "WURBVZBTWMNKQT-ZDUSSCGKSA-N", "smiles": "O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.03366": "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "94.04145": "Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "95.04928": "Theoretical m/z 95.049139, Mass diff 0 (1.48 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "103.03109": "Theoretical m/z 103.031453, Mass diff 0 (0 ppm), Formula C5H8Cl", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "109.0651": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "110.03504": "Theoretical m/z 110.034885, Mass diff 0 (1.41 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True", "110.99978": "Theoretical m/z 110.999607, Mass diff 0 (1.56 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl-H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "113.0154": "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "119.06059": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "120.05734": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "121.03985": "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O", "125.01533": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "126.99488": "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True", "127.03099": "Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl", "129.01041": "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True", "133.10155": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "139.00583": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "141.0105": "Theoretical m/z 141.010166, Mass diff 0 (2.37 ppm), SMILES ClC1=CC=C(OC)C=C1, Annotation [C7H7ClO-H]+, Rule of HR True", "146.07265": "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O", "147.08089": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "155.02592": "Theoretical m/z 155.026368, Mass diff 0 (0 ppm), Formula C8H8ClO", "159.02092": "Theoretical m/z 159.021282, Mass diff 0 (0 ppm), Formula C7H8ClO2", "161.09631": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "175.07544": "Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2", "190.09877": "Theoretical m/z 190.098837, Mass diff 0 (0.35 ppm), SMILES O=C(COC=1C=CC=CC1)C(C)(C)C, Annotation [C12H16O2-2H]+, Rule of HR False", "197.073": "Theoretical m/z 197.073318, Mass diff 0 (0 ppm), Formula C11H14ClO"}, "num_peaks": "34", "compound_name": "Triadimefon", "retention_time": 6.495691, "precursor_mz": 294.101, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 220380.0], [93.03366, 110759.0], [94.04145, 226678.0], [95.04928, 293143.0], [98.99973, 2161492.0], [103.03109, 47635.0], [105.04505, 158971.0], [107.04936, 77343.0], [109.0651, 56624.0], [110.03504, 91263.0], [110.99978, 78358.0], [111.04436, 239293.0], [113.0154, 1133437.0], [119.04944, 129126.0], [119.06059, 60561.0], [120.05734, 170448.0], [121.03985, 123630.0], [125.01533, 88037.0], [126.99488, 4331208.0], [127.03099, 234800.0], [129.01041, 2984985.0], [133.10155, 53571.0], [137.01562, 52817.0], [139.00583, 1903109.0], [141.0105, 4051184.0], [146.07265, 75724.0], [147.08089, 154110.0], [155.02592, 1609516.0], [159.02092, 270169.0], [161.09631, 105167.0], [173.50877, 58953.0], [175.07544, 124355.0], [190.09877, 46793.0], [197.073, 124633.0]]}, {"scannumber": "8085", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H19N2O4F3", "inchikey": "ONCZDRURRATYFI-UHFFFAOYSA-N", "smiles": "CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03905": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.07049": "Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9", "116.05004": "Theoretical m/z 116.049478, Mass diff 0.001 (4.84 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-3H]+, Rule of HR True", "117.05774": "Theoretical m/z 117.057303, Mass diff 0 (3.73 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-2H]+, Rule of HR False", "118.06553": "Theoretical m/z 118.065128, Mass diff 0 (3.41 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-H]+, Rule of HR True", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "130.06567": "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N", "131.07352": "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N", "132.04504": "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True", "132.08128": "Theoretical m/z 132.081324, Mass diff -0.001 (0 ppm), Formula C9H10N", "134.06033": "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True", "145.02644": "Theoretical m/z 145.025959, Mass diff 0 (3.32 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True", "146.06033": "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-3H]+, Rule of HR True", "147.06844": "Theoretical m/z 147.067862, Mass diff 0.001 (3.93 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-2H]+, Rule of HR False", "163.03706": "Theoretical m/z 163.037074, Mass diff -0.001 (0 ppm), Formula C7H6F3O", "173.03255": "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2", "186.05302": "Theoretical m/z 186.052509, Mass diff 0.001 (2.75 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True", "206.08214": "Theoretical m/z 206.081165, Mass diff 0.001 (4.73 ppm), SMILES O=C(OC)C(=NOC)C=1C=CC=CC1C, Annotation [C11H13NO3-H]+, Rule of HR True"}, "num_peaks": "20", "compound_name": "Trifloxystrobin", "retention_time": 7.117416, "precursor_mz": 409.1378, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03905, 311273.0], [91.05465, 552137.0], [105.07049, 281496.0], [116.05004, 3644672.0], [117.05774, 1059431.0], [118.06553, 996646.0], [119.04944, 261371.0], [130.06567, 752094.0], [131.07352, 3968814.0], [132.04504, 549533.0], [132.08128, 1313192.0], [134.06033, 476020.0], [145.02644, 9201794.0], [146.06033, 1786913.0], [147.06844, 435652.0], [161.0475, 625467.0], [163.03706, 449951.0], [173.03255, 3885334.0], [186.05302, 16153518.0], [206.08214, 362046.0]]}, {"scannumber": "7511", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H16Cl3NO2", "inchikey": "SOUGWDPPRBKJEX-AWEZNQCLSA-N", "smiles": "CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"122.99966": "Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True", "158.97681": "Theoretical m/z 158.976276, Mass diff 0.001 (3.36 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2-H]+, Rule of HR True", "160.99211": "Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True", "176.98717": "Theoretical m/z 176.986845, Mass diff 0 (1.84 ppm), SMILES ClC=1C=C(Cl)C=C(C1)CO, Annotation [C7H6Cl2O+H]+, Rule of HR True", "186.97179": "Theoretical m/z 186.971745, Mass diff -0.001 (0 ppm), Formula C8H5Cl2O", "203.99802": "Theoretical m/z 203.99774, Mass diff 0 (1.37 ppm), SMILES ClC=1C=C(C=C(Cl)C1C)C(=N)O, Annotation [C8H7Cl2NO+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Zoxamide", "retention_time": 7.042906, "precursor_mz": 336.0327, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[122.99966, 189624.0], [158.97681, 2350836.0], [160.99211, 84080.0], [176.98717, 132424.0], [186.97179, 7551578.0], [186.98138, 1310863.0], [203.99802, 105210.0]]}, {"scannumber": "10658", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H8NOCl2F", "inchikey": "WRPIRSINYZBGPK-UHFFFAOYSA-N", "smiles": "Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"113.04024": "Theoretical m/z 113.039717, Mass diff 0.001 (4.63 ppm), SMILES FC1=CC=C(O)C=C1, Annotation [C6H5FO+H]+, Rule of HR True", "123.00003": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "133.05254": "Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO", "150.01109": "Theoretical m/z 150.011052, Mass diff -0.001 (0 ppm), Formula C8H5ClN", "162.01112": "Theoretical m/z 162.010502, Mass diff 0.001 (3.82 ppm), SMILES ClC1=CC=C2C=CC=NC2=C1, Annotation [C9H6ClN-H]+, Rule of HR True", "168.02145": "Theoretical m/z 168.021617, Mass diff 0 (0 ppm), Formula C8H7ClNO", "183.97221": "Theoretical m/z 183.972079, Mass diff -0.001 (0 ppm), Formula C8H4Cl2N", "184.97952": "Theoretical m/z 184.979417, Mass diff -0.001 (0 ppm), Formula C11H2ClO", "196.98022": "Theoretical m/z 196.979356, Mass diff 0.001 (4.39 ppm), SMILES ClC1=CC(Cl)=C2C=CC=NC2=C1, Annotation [C9H5Cl2N]+, Rule of HR False", "210.0717": "Theoretical m/z 210.071903, Mass diff 0 (0 ppm), Formula C14H9FN", "213.98238": "Theoretical m/z 213.982099, Mass diff 0 (1.31 ppm), SMILES ClC=1C=C(Cl)C2=C(O)C=CN=C2C1, Annotation [C9H5Cl2NO+H]+, Rule of HR True", "217.02182": "Theoretical m/z 217.022031, Mass diff 0 (0 ppm), Formula C13H7ClF", "219.02536": "Theoretical m/z 219.024618, Mass diff -0.001 (0 ppm), Formula C15H4FO", "238.06659": "Theoretical m/z 238.066272, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=CC=CC32)C=C1, Annotation [C15H10FNO-H]+, Rule of HR True", "244.03317": "Theoretical m/z 244.03293, Mass diff -0.001 (0 ppm), Formula C14H8ClFN", "254.03786": "Theoretical m/z 254.036716, Mass diff 0.001 (4.5 ppm), SMILES ClC=1C=CC=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H10ClNO-H]+, Rule of HR True", "272.02798": "Theoretical m/z 272.027301, Mass diff 0.001 (2.49 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=CC32)C=C1, Annotation [C15H9ClFNO-H]+, Rule of HR True", "280.00934": "Theoretical m/z 280.009608, Mass diff 0 (0 ppm), Formula C14H9Cl2FN", "287.99789": "Theoretical m/z 287.99776, Mass diff 0 (0.45 ppm), SMILES ClC=1C=C(Cl)C=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H9Cl2NO-H]+, Rule of HR True", "308.00415": "Theoretical m/z 308.003981, Mass diff 0 (0.55 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=C(Cl)C32)C=C1, Annotation [C15H8Cl2FNO+H]+, Rule of HR True"}, "num_peaks": "28", "compound_name": "Quinoxyfen", "retention_time": 7.693292, "precursor_mz": 308.0046, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[113.04024, 951160.0], [123.00003, 519051.0], [123.03591, 2234640.0], [133.05254, 505534.0], [150.01109, 1173838.0], [162.01112, 4388227.0], [168.02145, 1536952.0], [178.01723, 957090.0], [183.97221, 586345.0], [184.97952, 1042789.0], [196.98022, 34758736.0], [209.06372, 991608.0], [210.0717, 743797.0], [212.97452, 543051.0], [213.98238, 16892596.0], [217.02182, 350576.0], [219.02536, 368183.0], [225.03487, 908834.0], [237.05934, 2476225.0], [238.06659, 390133.0], [244.03317, 3467599.0], [245.04095, 5069296.0], [253.02917, 653474.0], [254.03786, 417640.0], [272.02798, 14312807.0], [280.00934, 1380984.0], [287.99789, 1053238.0], [308.00415, 16622164.0]]}, {"scannumber": "10564", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22O6", "inchikey": "JUVIOZPCNVVQFO-NDXORKPFSA-N", "smiles": "COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "94.04169": "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "96.05724": "Theoretical m/z 96.057515, Mass diff 0 (0 ppm), Formula C6H8O", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True", "108.05726": "Theoretical m/z 108.056969, Mass diff 0 (2.69 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O]+, Rule of HR False", "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O+H]+, Rule of HR True", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "118.04178": "Theoretical m/z 118.041319, Mass diff 0 (3.9 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-2H]+, Rule of HR False", "119.04944": "Theoretical m/z 119.049144, Mass diff 0 (2.48 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06523": "Theoretical m/z 121.064794, Mass diff 0 (3.6 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O+H]+, Rule of HR True", "122.03665": "Theoretical m/z 122.036231, Mass diff 0 (3.44 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False", "123.04434": "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-H]+, Rule of HR True", "124.05232": "Theoretical m/z 124.051881, Mass diff 0 (3.54 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2]+, Rule of HR False", "125.05998": "Theoretical m/z 125.059706, Mass diff 0 (2.19 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2+H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.04935": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "132.05725": "Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O", "133.02864": "Theoretical m/z 133.028411, Mass diff 0 (1.72 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-5H]+, Rule of HR True", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.04427": "Theoretical m/z 135.044061, Mass diff 0 (1.55 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-3H]+, Rule of HR True", "135.08092": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "136.05228": "Theoretical m/z 136.051886, Mass diff 0 (2.9 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-2H]+, Rule of HR False", "137.05997": "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-H]+, Rule of HR True", "139.07579": "Theoretical m/z 139.075361, Mass diff 0 (3.08 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2+H]+, Rule of HR True", "141.07028": "Theoretical m/z 141.069869, Mass diff 0 (2.91 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-5H]+, Rule of HR True", "143.08594": "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-3H]+, Rule of HR True", "145.0649": "Theoretical m/z 145.064792, Mass diff 0 (0.74 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O-H]+, Rule of HR True", "147.04451": "Theoretical m/z 147.044056, Mass diff 0 (3.09 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2-H]+, Rule of HR True", "147.08089": "Theoretical m/z 147.080442, Mass diff 0 (3.04 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O+H]+, Rule of HR True", "148.0522": "Theoretical m/z 148.051881, Mass diff 0 (2.16 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2]+, Rule of HR False", "149.02341": "Theoretical m/z 149.023315, Mass diff 0 (0.64 ppm), SMILES OC1=CC=C(OC)C=C1OC, Annotation [C8H10O3-5H]+, Rule of HR True", "149.06003": "Theoretical m/z 149.059706, Mass diff 0 (2.18 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2+H]+, Rule of HR True", "150.06783": "Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2", "151.03905": "Theoretical m/z 151.038965, Mass diff 0 (0.57 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-3H]+, Rule of HR True", "151.07541": "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2", "152.04688": "Theoretical m/z 152.04679, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-2H]+, Rule of HR False", "153.05467": "Theoretical m/z 153.054615, Mass diff 0 (0.36 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-H]+, Rule of HR True", "155.0705": "Theoretical m/z 155.070265, Mass diff 0 (1.52 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3+H]+, Rule of HR True", "155.08604": "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11", "157.06509": "Theoretical m/z 157.064798, Mass diff 0 (1.86 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O-3H]+, Rule of HR True", "157.10156": "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13", "159.0446": "Theoretical m/z 159.044061, Mass diff 0.001 (3.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-3H]+, Rule of HR True", "160.05222": "Theoretical m/z 160.051886, Mass diff 0 (2.09 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-2H]+, Rule of HR False", "161.02338": "Theoretical m/z 161.023324, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-3H]+, Rule of HR True", "161.0601": "Theoretical m/z 161.059711, Mass diff 0 (2.41 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-H]+, Rule of HR True", "161.09631": "Theoretical m/z 161.096098, Mass diff 0 (1.32 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O+H]+, Rule of HR True", "162.0676": "Theoretical m/z 162.067536, Mass diff 0 (0.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2]+, Rule of HR False", "163.03929": "Theoretical m/z 163.038974, Mass diff 0 (1.94 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-H]+, Rule of HR True", "163.07561": "Theoretical m/z 163.075361, Mass diff 0 (1.53 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2+H]+, Rule of HR True", "164.04738": "Theoretical m/z 164.046795, Mass diff 0.001 (3.57 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-4H]+, Rule of HR False", "165.05518": "Theoretical m/z 165.05462, Mass diff 0.001 (3.39 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-3H]+, Rule of HR True", "165.09103": "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C2C(OCCC2)=C1)C, Annotation [C10H12O2+H]+, Rule of HR True", "167.03391": "Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4", "167.07042": "Theoretical m/z 167.07027, Mass diff 0 (0.9 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-H]+, Rule of HR True", "169.06497": "Theoretical m/z 169.064788, Mass diff 0 (1.08 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-5H]+, Rule of HR True", "171.0444": "Theoretical m/z 171.044061, Mass diff 0 (1.98 ppm), SMILES O=CC1=CC=C2OC(C=C)CC2=C1, Annotation [C11H10O2-3H]+, Rule of HR True", "171.08104": "Theoretical m/z 171.080438, Mass diff 0.001 (3.52 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-3H]+, Rule of HR True", "173.06004": "Theoretical m/z 173.059701, Mass diff 0 (1.96 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-3H]+, Rule of HR True", "174.06767": "Theoretical m/z 174.067526, Mass diff 0 (0.83 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-2H]+, Rule of HR False", "175.03938": "Theoretical m/z 175.038975, Mass diff 0 (2.31 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-7H]+, Rule of HR True", "175.07544": "Theoretical m/z 175.075351, Mass diff 0 (0.51 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-H]+, Rule of HR True", "176.04684": "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-6H]+, Rule of HR False", "177.05479": "Theoretical m/z 177.054626, Mass diff 0 (0.93 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-5H]+, Rule of HR True", "178.0625": "Theoretical m/z 178.062451, Mass diff 0 (0.28 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-4H]+, Rule of HR False", "179.07047": "Theoretical m/z 179.070276, Mass diff 0 (1.09 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-3H]+, Rule of HR True", "181.04948": "Theoretical m/z 181.050084, Mass diff 0 (0 ppm), Formula C9H9O4", "183.08076": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "185.05991": "Theoretical m/z 185.059701, Mass diff 0 (1.13 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2-3H]+, Rule of HR True", "185.09641": "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O", "187.03905": "Theoretical m/z 187.038965, Mass diff 0 (0.46 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-3H]+, Rule of HR True", "189.05499": "Theoretical m/z 189.054615, Mass diff 0 (1.99 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-H]+, Rule of HR True", "189.09126": "Theoretical m/z 189.091001, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2+H]+, Rule of HR True", "191.07039": "Theoretical m/z 191.070276, Mass diff 0 (0.6 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-3H]+, Rule of HR True", "193.04977": "Theoretical m/z 193.049539, Mass diff 0 (1.2 ppm), SMILES OC=1C=C2C(OCC(O)C2)=CC1OC, Annotation [C10H12O4-3H]+, Rule of HR True", "193.0865": "Theoretical m/z 193.085926, Mass diff 0.001 (2.97 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-H]+, Rule of HR True", "195.08057": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "197.05963": "Theoretical m/z 197.059712, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-7H]+, Rule of HR True", "198.06796": "Theoretical m/z 198.067537, Mass diff 0 (2.13 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-6H]+, Rule of HR False", "199.07576": "Theoretical m/z 199.075362, Mass diff 0 (2 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-5H]+, Rule of HR True", "201.09085": "Theoretical m/z 201.091012, Mass diff 0 (0.81 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-3H]+, Rule of HR True", "203.07065": "Theoretical m/z 203.07027, Mass diff 0 (1.87 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1O, Annotation [C12H12O3-H]+, Rule of HR True", "205.0499": "Theoretical m/z 205.049529, Mass diff 0 (1.81 ppm), SMILES O=CC(C=1C=C(OC)C(OC)=CC1O)C, Annotation [C11H14O4-5H]+, Rule of HR True", "211.07547": "Theoretical m/z 211.075352, Mass diff 0 (0.56 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-7H]+, Rule of HR True", "213.05545": "Theoretical m/z 213.05462, Mass diff 0.001 (3.9 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OCC1, Annotation [C13H12O3-3H]+, Rule of HR True", "213.09134": "Theoretical m/z 213.091003, Mass diff 0 (1.58 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-5H]+, Rule of HR True", "219.06538": "Theoretical m/z 219.065179, Mass diff 0 (0.92 ppm), SMILES O=CC1C2=CC(OC)=C(OC)C=C2OCC1, Annotation [C12H14O4-3H]+, Rule of HR True", "223.07542": "Theoretical m/z 223.075352, Mass diff 0 (0.3 ppm), SMILES O=C(C1=CC=C2OC(C(=C)C)CC2=C1)CCC, Annotation [C15H18O2-7H]+, Rule of HR True", "226.06303": "Theoretical m/z 226.062451, Mass diff 0.001 (2.56 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-4H]+, Rule of HR False", "229.08595": "Theoretical m/z 229.085926, Mass diff 0 (0.11 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-H]+, Rule of HR True", "241.08595": "Theoretical m/z 241.085916, Mass diff 0 (0.14 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1, Annotation [C15H16O3-3H]+, Rule of HR True", "309.07611": "Theoretical m/z 309.075738, Mass diff 0 (1.2 ppm), SMILES O=C1C=2C=CC=CC2OC3COC4=CC(OC)=C(OC)C=C4C13, Annotation [C18H16O5-3H]+, Rule of HR True", "319.09708": "Theoretical m/z 319.097034, Mass diff -0.001 (0 ppm), Formula C20H15O4", "321.11215": "Theoretical m/z 321.112684, Mass diff 0 (0 ppm), Formula C20H17O4", "331.09756": "Theoretical m/z 331.09649, Mass diff 0.001 (3.23 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-3H]+, Rule of HR True", "333.11328": "Theoretical m/z 333.11214, Mass diff 0.001 (3.42 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-H]+, Rule of HR True", "335.12769": "Theoretical m/z 335.12779, Mass diff 0 (0.3 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4+H]+, Rule of HR True", "337.1073": "Theoretical m/z 337.107049, Mass diff 0 (0.74 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C20H20O5-3H]+, Rule of HR True", "347.091": "Theoretical m/z 347.091394, Mass diff 0 (1.13 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-3H]+, Rule of HR True", "349.10764": "Theoretical m/z 349.107044, Mass diff 0.001 (1.71 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-H]+, Rule of HR True", "377.13797": "Theoretical m/z 377.13836, Mass diff 0 (1.03 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C23H24O5-3H]+, Rule of HR True"}, "num_peaks": "118", "compound_name": "Rotenone", "retention_time": 7.674882, "precursor_mz": 395.1498, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 20240.0], [94.04169, 8976.0], [95.04953, 15733.0], [96.05724, 5644.0], [103.05439, 9409.0], [105.04505, 12948.0], [105.0702, 18947.0], [107.04936, 14407.0], [108.05726, 28276.0], [109.0651, 27746.0], [115.05464, 7748.0], [118.04178, 6690.0], [119.04944, 11358.0], [119.0857, 16350.0], [121.06523, 31422.0], [122.03665, 11422.0], [123.04434, 5563.0], [124.05232, 66924.0], [125.05998, 10770.0], [128.06239, 12472.0], [129.07021, 21798.0], [131.04935, 9618.0], [132.05725, 6374.0], [133.02864, 9569.0], [133.06488, 59218.0], [135.04427, 48791.0], [135.08092, 12734.0], [136.05228, 31669.0], [137.05997, 22461.0], [139.07579, 190263.0], [141.07028, 6275.0], [142.07797, 14608.0], [143.08594, 13615.0], [144.05733, 5067.0], [145.0649, 8486.0], [147.04451, 61525.0], [147.08089, 94625.0], [148.0522, 39063.0], [149.02341, 19610.0], [149.06003, 21143.0], [150.06783, 16274.0], [151.03905, 10391.0], [151.07541, 203001.0], [152.04688, 7942.0], [152.06248, 13044.0], [153.05467, 9160.0], [155.0705, 50109.0], [155.08604, 5247.0], [157.06509, 11481.0], [157.10156, 7250.0], [159.0446, 58047.0], [160.05222, 12860.0], [161.02338, 80194.0], [161.0601, 108267.0], [161.09631, 10911.0], [162.0676, 99660.0], [163.03929, 24087.0], [163.07561, 12092.0], [164.04738, 8000.0], [165.05518, 11042.0], [165.06599, 31937.0], [165.09103, 67666.0], [167.03391, 16070.0], [167.07042, 68033.0], [167.08607, 14650.0], [169.06497, 20549.0], [170.07298, 47466.0], [171.0444, 8000.0], [171.08104, 35499.0], [173.06004, 17137.0], [174.06767, 6932.0], [175.03938, 17059.0], [175.07544, 21766.0], [176.04684, 21189.0], [177.05479, 232262.0], [178.05867, 5911.0], [178.0625, 25475.0], [179.07047, 162479.0], [181.04948, 12121.0], [183.08076, 4979.0], [185.05991, 48654.0], [185.09641, 26209.0], [187.03905, 10827.0], [188.04747, 5292.0], [189.05499, 13091.0], [189.09126, 53174.0], [191.07039, 460509.0], [192.07661, 134602.0], [192.07805, 420800.0], [193.04977, 5384.0], [193.0865, 52606.0], [195.08057, 343831.0], [197.05963, 10859.0], [198.06796, 244073.0], [199.07576, 11375.0], [201.09085, 5454.0], [203.07065, 271508.0], [205.0499, 11121.0], [211.07547, 11767.0], [213.05545, 8031.0], [213.09134, 496635.0], [219.06538, 18652.0], [220.07301, 15899.0], [223.07542, 20667.0], [226.06303, 9493.0], [229.08595, 8069.0], [241.08595, 34858.0], [309.07611, 9652.0], [319.09708, 7916.0], [321.11215, 19786.0], [331.09756, 10399.0], [333.11328, 6140.0], [334.08463, 6723.0], [335.12769, 6532.0], [337.1073, 11225.0], [347.091, 7782.0], [349.10764, 9303.0], [377.13797, 5836.0]]}, {"scannumber": "2214", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ZJMZZNVGNSWOOM-ZETCQYMHSA-N", "smiles": "CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Secbumeton_1", "retention_time": 3.185351, "precursor_mz": 226.1667, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 254026.0], [85.07622, 1248785.0], [86.03511, 7693232.0], [96.05572, 2045746.0], [97.03974, 2776563.0], [99.06665, 1175450.0], [100.05066, 9824308.0], [110.04619, 496522.0], [110.0716, 223643.0], [114.06643, 4195590.0], [128.08185, 3094754.0], [138.07761, 783556.0], [142.07253, 19868644.0], [168.0881, 278497.0], [170.10394, 12296676.0], [184.11964, 1858746.0]]}, {"scannumber": "2376", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ZJMZZNVGNSWOOM-ZETCQYMHSA-N", "smiles": "CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=C(N)NC=NCC, Annotation [C4H10N4-H]+, Rule of HR True", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True", "125.0461": "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(OC)NCN1, Annotation [C4H8N4O-3H]+, Rule of HR True", "127.09787": "Theoretical m/z 127.097822, Mass diff 0 (0.38 ppm), SMILES N1=CNCNC1=NCC, Annotation [C5H10N4+H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07755": "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True", "226.16615": "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NCC)NC(=NC(C)CC)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Secbumeton_2", "retention_time": 3.288845, "precursor_mz": 226.1663, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 203704.0], [85.07622, 1795800.0], [86.03511, 4360152.0], [96.05572, 3992152.0], [97.03974, 3296917.0], [99.06665, 489124.0], [100.05066, 11922340.0], [110.04619, 311190.0], [110.0716, 143123.0], [113.0825, 152844.0], [114.06643, 5615716.0], [125.0461, 170765.0], [127.09787, 169642.0], [128.08185, 4145137.0], [129.0112, 167032.0], [138.07761, 953215.0], [142.07253, 8482599.0], [153.07755, 208846.0], [168.0881, 343548.0], [170.10394, 12923365.0], [184.11964, 137608.0], [226.16615, 243943.0]]}, {"scannumber": "3100", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H35NO2", "inchikey": "PUYXTUJWRLOUCW-PQUAAJSLSA-N", "smiles": "CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"100.11219": "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True", "102.09142": "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True", "126.12786": "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True", "144.13857": "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Spiroxamine_1", "retention_time": 4.508498, "precursor_mz": 298.2746, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[100.11219, 3396827.0], [102.09142, 137060.0], [126.12786, 85740.0], [144.13857, 3215019.0]]}, {"scannumber": "6504", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H6N2OS2", "inchikey": "UELITFHSCLAHKR-UHFFFAOYSA-N", "smiles": "CSC(=O)c1cccc2c1snn2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"90.96726": "Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2", "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "104.02592": "Theoretical m/z 104.025664, Mass diff 0 (2.46 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O-2H]+, Rule of HR False", "105.04505": "Theoretical m/z 105.044727, Mass diff 0 (3.08 ppm), SMILES N=NC=1C=CC=CC1, Annotation [C6H6N2-H]+, Rule of HR True", "106.99528": "Theoretical m/z 106.994996, Mass diff 0 (2.65 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-3H]+, Rule of HR True", "109.0107": "Theoretical m/z 109.010646, Mass diff 0 (0.49 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True", "111.02646": "Theoretical m/z 111.026297, Mass diff 0 (1.47 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S+H]+, Rule of HR True", "121.01091": "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S", "134.99037": "Theoretical m/z 134.989908, Mass diff 0 (3.43 ppm), SMILES O=C(S)C=1C=CC=CC1, Annotation [C7H6OS-3H]+, Rule of HR True", "152.98305": "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2", "210.99977": "Theoretical m/z 210.999433, Mass diff 0 (1.6 ppm), SMILES O=C(SC)C1=CC=CC=2N=NSC21, Annotation [C8H6N2OS2+H]+, Rule of HR True"}, "num_peaks": "19", "compound_name": "Acibenzolar-S-methyl", "retention_time": 7.209623, "precursor_mz": 210.9997, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.96726, 85952.0], [91.05441, 657143.0], [95.04928, 118440.0], [96.00319, 401311.0], [104.02592, 176500.0], [105.04505, 89136.0], [106.99528, 418903.0], [108.00302, 780675.0], [109.0107, 470651.0], [111.02646, 108320.0], [121.01091, 958564.0], [122.01855, 285730.0], [134.99037, 663158.0], [135.99904, 120240.0], [136.00926, 5947453.0], [139.97499, 2000969.0], [152.98305, 216362.0], [167.97003, 464522.0], [210.99977, 327401.0]]}, {"scannumber": "3267", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H24N4O3S", "inchikey": "DSKJPMWIHSOYEA-UHFFFAOYSA-N", "smiles": "CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.07153": "Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.06072": "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2", "95.08585": "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True", "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "96.08099": "Theoretical m/z 96.080774, Mass diff 0 (2.25 ppm), SMILES NC=CCCCC, Annotation [C6H13N-3H]+, Rule of HR True", "97.03999": "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True", "98.06032": "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO", "107.07314": "Theoretical m/z 107.073499, Mass diff 0 (0 ppm), Formula C7H9N", "108.01175": "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", "109.0761": "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True", "110.06014": "Theoretical m/z 110.060042, Mass diff 0 (0.89 ppm), SMILES N=C(O)CCCCC, Annotation [C6H13NO-5H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "110.09671": "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True", "120.081": "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True", "122.07138": "Theoretical m/z 122.071273, Mass diff 0 (0.88 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True", "122.09673": "Theoretical m/z 122.096422, Mass diff 0 (2.53 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055838, Mass diff 0 (0 ppm), Formula C6H7N2O", "123.09197": "Theoretical m/z 123.091676, Mass diff 0 (2.39 ppm), SMILES N(=CNC(=CC)C)CC, Annotation [C7H14N2-3H]+, Rule of HR True", "136.0872": "Theoretical m/z 136.086918, Mass diff 0 (2.08 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3-H]+, Rule of HR True", "138.06628": "Theoretical m/z 138.066192, Mass diff 0 (0.64 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-5H]+, Rule of HR True", "138.09154": "Theoretical m/z 138.091333, Mass diff 0 (1.5 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-3H]+, Rule of HR True", "138.10286": "Theoretical m/z 138.102568, Mass diff 0 (2.12 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3+H]+, Rule of HR True", "139.12334": "Theoretical m/z 139.122974, Mass diff 0 (2.63 ppm), SMILES N=CNC(=CCCCC)C, Annotation [C8H16N2-H]+, Rule of HR True", "140.10709": "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True", "148.08701": "Theoretical m/z 148.086923, Mass diff 0 (0.59 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True", "150.10286": "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "151.12326": "Theoretical m/z 151.122974, Mass diff 0 (1.89 ppm), SMILES N1=CC(=C(NC1)C)CCCC, Annotation [C9H16N2-H]+, Rule of HR True", "152.08211": "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True", "164.08234": "Theoretical m/z 164.081842, Mass diff 0 (3.04 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-3H]+, Rule of HR True", "165.10242": "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES OC1=NCNC(=C1CCCC)C, Annotation [C9H16N2O-3H]+, Rule of HR True", "166.09755": "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-H]+, Rule of HR True", "179.12965": "Theoretical m/z 179.129671, Mass diff -0.001 (0 ppm), Formula C9H15N4", "180.11362": "Theoretical m/z 180.113132, Mass diff 0 (2.71 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O-H]+, Rule of HR True", "180.14995": "Theoretical m/z 180.149519, Mass diff 0 (2.39 ppm), SMILES N1=CC(=CNC1=NCC)CCCC, Annotation [C10H17N3+H]+, Rule of HR True", "182.12912": "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True", "191.11787": "Theoretical m/z 191.117889, Mass diff 0 (0.1 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-5H]+, Rule of HR True", "192.14951": "Theoretical m/z 192.149524, Mass diff 0 (0.07 ppm), SMILES N1=CC(=C(NC1=NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True", "193.13402": "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True", "194.12903": "Theoretical m/z 194.128788, Mass diff 0 (1.25 ppm), SMILES OC1=NC(=NCC)NC=C1CCCC, Annotation [C10H17N3O-H]+, Rule of HR True", "208.14435": "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O-H]+, Rule of HR True", "209.17653": "Theoretical m/z 209.176622, Mass diff 0 (0 ppm), Formula C11H21N4", "210.15997": "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True", "224.17574": "Theoretical m/z 224.176287, Mass diff 0 (0 ppm), Formula C12H22N3O", "237.20732": "Theoretical m/z 237.207922, Mass diff 0 (0 ppm), Formula C13H25N4", "272.10626": "Theoretical m/z 272.106342, Mass diff 0 (0.3 ppm), SMILES O=S(=O)OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O3S-H]+, Rule of HR True"}, "num_peaks": "55", "compound_name": "Bupirimate", "retention_time": 6.076324, "precursor_mz": 317.1649, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.07153, 235598.0], [93.07003, 108137.0], [95.06072, 255743.0], [95.08585, 244503.0], [96.04461, 1438629.0], [96.08099, 127976.0], [97.03999, 368735.0], [98.06032, 1406789.0], [107.07314, 137145.0], [108.01175, 7604676.0], [109.0761, 227922.0], [110.06014, 169356.0], [110.0716, 162792.0], [110.09671, 354193.0], [120.081, 147452.0], [122.07138, 411681.0], [122.09673, 123475.0], [123.05569, 195728.0], [123.09197, 115035.0], [124.06344, 181991.0], [136.0872, 149699.0], [137.05867, 120788.0], [137.09485, 160672.0], [138.06628, 1098460.0], [138.09154, 233604.0], [138.10286, 398553.0], [139.07446, 1057776.0], [139.12334, 148466.0], [140.10709, 5071826.0], [148.08701, 244501.0], [150.10286, 2737236.0], [151.07442, 131788.0], [151.11079, 210989.0], [151.12326, 149447.0], [152.08211, 600122.0], [164.08234, 442472.0], [165.08989, 1444691.0], [165.10242, 2298446.0], [166.09755, 10809536.0], [167.10577, 1006139.0], [179.12965, 335810.0], [180.11362, 538952.0], [180.14995, 435438.0], [182.12912, 1149384.0], [191.11787, 124435.0], [192.14951, 246681.0], [193.13402, 1395706.0], [194.12903, 1925937.0], [208.14435, 1874942.0], [209.17653, 127377.0], [210.15997, 6891096.0], [224.17574, 413548.0], [237.20732, 1204267.0], [262.08615, 349666.0], [272.10626, 143082.0]]}, {"scannumber": "5627", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H23N3OS", "inchikey": "PRLVTUNWOQKEAI-UHFFFAOYSA-N", "smiles": "CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.06017": "Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "102.03746": "Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True", "102.99629": "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS", "106.06516": "Theoretical m/z 106.065128, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-H]+, Rule of HR True", "145.04333": "Theoretical m/z 145.043008, Mass diff 0 (2.22 ppm), SMILES O=C(NCS)NC(C)C, Annotation [C5H12N2OS-3H]+, Rule of HR True", "208.05412": "Theoretical m/z 208.053907, Mass diff 0 (1.02 ppm), SMILES O=C1NC(=N)SCN1C=2C=CC=CC2, Annotation [C9H9N3OS+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Buprofezin", "retention_time": 7.028851, "precursor_mz": 306.1638, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.06017, 3955916.0], [95.04928, 722739.0], [102.03746, 765607.0], [102.99629, 1020337.0], [106.06516, 49438552.0], [145.04333, 786651.0], [208.05412, 1036458.0]]}, {"scannumber": "2650", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H13NO2S", "inchikey": "GYSSRZJIHXQEHQ-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccccc1)C1=C(C)OCCS1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.99005": "Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True", "89.00569": "Theoretical m/z 89.005565, Mass diff 0 (1.4 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04928": "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES O(C(=CC)C)CC, Annotation [C6H12O-5H]+, Rule of HR True", "99.02643": "Theoretical m/z 99.0263, Mass diff 0 (1.31 ppm), SMILES S(C=CC)CC, Annotation [C5H10S-3H]+, Rule of HR True", "104.04956": "Theoretical m/z 104.049472, Mass diff 0 (0.84 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True", "115.02152": "Theoretical m/z 115.021213, Mass diff 0 (2.67 ppm), SMILES O1C(=CSCC1)C, Annotation [C5H8OS-H]+, Rule of HR True", "120.04463": "Theoretical m/z 120.044391, Mass diff 0 (1.99 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "124.02155": "Theoretical m/z 124.021545, Mass diff 0 (0.04 ppm), SMILES N=CC(SCC)=CC, Annotation [C6H11NS-5H]+, Rule of HR True", "128.04956": "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True", "132.04463": "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC(=NC=1C=CC=CC1)C, Annotation [C8H9NO-3H]+, Rule of HR True", "138.03711": "Theoretical m/z 138.037745, Mass diff 0 (0 ppm), Formula C7H8NS", "143.01614": "Theoretical m/z 143.016675, Mass diff 0 (0 ppm), Formula C6H7O2S", "146.06033": "Theoretical m/z 146.060047, Mass diff 0 (1.94 ppm), SMILES OC(=NC=1C=CC=CC1)C=C, Annotation [C9H9NO-H]+, Rule of HR True", "148.02174": "Theoretical m/z 148.021539, Mass diff 0 (1.36 ppm), SMILES SCC=NC=1C=CC=CC1, Annotation [C8H9NS-3H]+, Rule of HR True", "162.03714": "Theoretical m/z 162.037189, Mass diff 0 (0.3 ppm), SMILES SC(=C)C=NC=1C=CC=CC1, Annotation [C9H9NS-H]+, Rule of HR True", "166.03207": "Theoretical m/z 166.032108, Mass diff 0 (0.23 ppm), SMILES OC(=NC=1C=CC=CC1)CS, Annotation [C8H9NOS-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Carboxin", "retention_time": 5.514598, "precursor_mz": 236.0745, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.99005, 83162.0], [89.00569, 35962.0], [92.0498, 113299.0], [93.0575, 2928372.0], [94.06519, 52720.0], [95.04928, 67153.0], [99.02643, 59993.0], [104.04956, 151593.0], [105.04476, 45581.0], [115.02152, 31967.0], [120.04463, 57401.0], [124.02155, 960327.0], [128.04956, 63924.0], [132.04463, 580531.0], [138.03711, 35055.0], [143.01614, 2499380.0], [146.06033, 163428.0], [148.02174, 69210.0], [162.03714, 126130.0], [165.02444, 140508.0], [166.03207, 97516.0]]}, {"scannumber": "4128", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H26NO3ClS", "inchikey": "SILSDTWXNBZOGF-KUZBFYBWSA-N", "smiles": "CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.0422": "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.0575": "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04928": "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True", "95.0856": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.04461": "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True", "98.06032": "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.07019": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.06516": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "107.08563": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.0446": "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True", "108.08108": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.0651": "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True", "110.06014": "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True", "110.09671": "Theoretical m/z 110.096974, Mass diff 0 (0 ppm), Formula C7H12N", "111.04435": "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True", "114.05498": "Theoretical m/z 114.054958, Mass diff 0 (0.19 ppm), SMILES O=CC=C(NO)CC, Annotation [C5H9NO2-H]+, Rule of HR True", "114.0916": "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.05739": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "117.06997": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.06519": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.04463": "Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "121.06487": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.06016": "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True", "122.09673": "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N", "123.04433": "Theoretical m/z 123.044053, Mass diff 0 (2.25 ppm), SMILES O=CC(=CCC)C(=O)C, Annotation [C7H10O2-3H]+, Rule of HR True", "124.03934": "Theoretical m/z 124.039306, Mass diff 0 (0.28 ppm), SMILES O=CC=C(NOC)CC, Annotation [C6H11NO2-5H]+, Rule of HR True", "124.07605": "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True", "127.02138": "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True", "128.06201": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.0731": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", "131.08559": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "133.10155": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.06033": "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO", "134.09659": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "135.08049": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "136.03949": "Theoretical m/z 136.039306, Mass diff 0 (1.35 ppm), SMILES O=CC(C(=O)C)=C(N)CC, Annotation [C7H11NO2-5H]+, Rule of HR True", "136.07568": "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO", "136.11234": "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N", "137.05997": "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True", "138.05496": "Theoretical m/z 138.054961, Mass diff 0 (0.01 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True", "138.09154": "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "146.06033": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "146.09634": "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N", "147.04402": "Theoretical m/z 147.044547, Mass diff 0.001 (3.58 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False", "147.08089": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "148.0759": "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO", "149.06003": "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True", "150.05499": "Theoretical m/z 150.054961, Mass diff 0 (0.19 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-5H]+, Rule of HR True", "150.09151": "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO", "150.12804": "Theoretical m/z 150.128275, Mass diff 0 (0 ppm), Formula C10H16N", "152.07053": "Theoretical m/z 152.070611, Mass diff 0 (0.53 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True", "160.07613": "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO", "160.11201": "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N", "161.0601": "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False", "161.09631": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "162.0554": "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2", "162.0914": "Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO", "163.06274": "Theoretical m/z 163.062786, Mass diff 0 (0.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False", "164.07106": "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True", "164.10716": "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO", "166.08664": "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True", "166.12283": "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO", "167.09418": "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False", "178.08673": "Theoretical m/z 178.086252, Mass diff 0 (2.69 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-3H]+, Rule of HR True", "178.12309": "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO", "180.08443": "Theoretical m/z 180.084695, Mass diff 0 (0 ppm), Formula C10H14NS", "180.10194": "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True", "190.1227": "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO", "192.10233": "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2", "206.11787": "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True", "212.11047": "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS", "240.10542": "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True"}, "num_peaks": "93", "compound_name": "Clethodim_1", "retention_time": 6.687163, "precursor_mz": 360.1401, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.0422, 26517.0], [91.05441, 49957.0], [92.04956, 6055.0], [93.0575, 11783.0], [93.07003, 33788.0], [94.06519, 21009.0], [95.04928, 65958.0], [95.0856, 11343.0], [96.04461, 77264.0], [98.06032, 83926.0], [103.05439, 27407.0], [105.04505, 6981.0], [105.07019, 30263.0], [106.06516, 86354.0], [107.04936, 34964.0], [107.08563, 8621.0], [108.0446, 28107.0], [108.08108, 167346.0], [109.0651, 32723.0], [110.06014, 31720.0], [110.09671, 12453.0], [111.04435, 12775.0], [111.06791, 6651.0], [114.05498, 7671.0], [114.0916, 11353.0], [115.0543, 6778.0], [117.05739, 8001.0], [117.06997, 20495.0], [118.06519, 20951.0], [119.04944, 18911.0], [119.06059, 9053.0], [119.0857, 23128.0], [120.04463, 7579.0], [120.081, 8457.0], [121.06487, 56724.0], [122.06016, 65198.0], [122.09673, 13384.0], [123.04433, 7289.0], [124.03934, 5264.0], [124.07605, 20748.0], [127.02138, 23658.0], [128.06201, 5671.0], [129.07021, 5839.0], [131.0731, 6698.0], [131.08559, 5362.0], [132.08089, 18560.0], [133.06488, 10377.0], [133.10155, 8105.0], [134.06033, 147188.0], [134.09659, 13221.0], [135.08049, 8346.0], [136.03949, 70010.0], [136.07568, 371565.0], [136.11234, 9112.0], [137.05997, 23108.0], [138.05496, 9422.0], [138.09154, 20890.0], [144.08099, 5145.0], [145.0649, 6292.0], [146.06033, 26112.0], [146.09634, 7672.0], [147.04402, 77322.0], [147.08089, 12959.0], [148.0759, 20412.0], [149.04733, 5916.0], [149.06003, 102646.0], [150.05499, 6525.0], [150.09151, 15556.0], [150.12804, 6161.0], [152.07053, 18217.0], [158.04488, 6800.0], [160.07613, 16467.0], [160.11201, 5212.0], [161.0601, 8950.0], [161.09631, 9597.0], [162.0554, 6952.0], [162.0914, 19731.0], [163.06274, 15231.0], [164.07106, 350022.0], [164.10716, 16374.0], [166.08664, 512799.0], [166.12283, 13211.0], [167.09418, 26398.0], [173.50754, 5344.0], [178.08673, 16500.0], [178.12309, 12987.0], [180.08443, 5978.0], [180.10194, 6844.0], [190.1227, 6425.0], [192.10233, 16067.0], [206.11787, 6696.0], [212.11047, 16431.0], [240.10542, 8682.0]]}, {"scannumber": "7016", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H26NO3ClS", "inchikey": "SILSDTWXNBZOGF-KUZBFYBWSA-N", "smiles": "CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.0422": "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True", "91.05464": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.05774": "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N", "93.07027": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.06543": "Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N", "95.04953": "Theoretical m/z 95.049142, Mass diff 0 (4.08 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.04461": "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True", "98.06032": "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True", "103.05467": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.07019": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.06545": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "107.08593": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.0446": "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True", "108.08108": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.0651": "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True", "110.06044": "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True", "114.0916": "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True", "117.07031": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "121.06523": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.06016": "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True", "122.09673": "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N", "124.07605": "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True", "127.02138": "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True", "133.10155": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.06033": "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO", "134.09659": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "135.08092": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "136.07613": "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO", "136.11234": "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N", "137.05997": "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True", "138.05539": "Theoretical m/z 138.054961, Mass diff 0 (3.11 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True", "138.09154": "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO", "146.06033": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "146.09682": "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N", "147.04449": "Theoretical m/z 147.044547, Mass diff 0 (0.38 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False", "147.06795": "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO", "147.08089": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "148.0759": "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO", "149.06003": "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True", "150.09151": "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO", "152.07103": "Theoretical m/z 152.070611, Mass diff 0 (2.75 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True", "161.0601": "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False", "161.09631": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "162.09196": "Theoretical m/z 162.091889, Mass diff -0.001 (0 ppm), Formula C10H12NO", "163.06331": "Theoretical m/z 163.062786, Mass diff 0.001 (3.21 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False", "164.07106": "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True", "164.10716": "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO", "166.08664": "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True", "166.12283": "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO", "167.09418": "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False", "177.07883": "Theoretical m/z 177.078427, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-4H]+, Rule of HR False", "178.12309": "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO", "179.09425": "Theoretical m/z 179.094077, Mass diff 0 (0.97 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-2H]+, Rule of HR False", "180.10194": "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True", "190.1227": "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO", "192.10233": "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2", "206.11787": "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True", "208.13387": "Theoretical m/z 208.133213, Mass diff 0.001 (3.16 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-H]+, Rule of HR True", "212.11047": "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS", "240.10542": "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True"}, "num_peaks": "68", "compound_name": "Clethodim_2", "retention_time": 7.277172, "precursor_mz": 360.1401, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.0422, 98238.0], [91.05464, 171745.0], [93.05774, 38046.0], [93.07027, 136004.0], [94.06543, 101832.0], [95.04953, 227900.0], [95.08585, 40869.0], [96.04461, 221541.0], [98.06032, 529705.0], [103.05467, 131256.0], [105.07019, 127685.0], [106.06545, 53082.0], [107.04936, 136788.0], [107.08593, 34588.0], [108.0446, 65341.0], [108.08108, 867554.0], [109.0651, 107578.0], [110.06044, 125419.0], [111.04435, 54097.0], [111.06822, 33474.0], [114.0916, 70953.0], [117.07031, 92684.0], [118.06553, 57896.0], [119.04944, 77592.0], [119.0857, 101869.0], [120.081, 44118.0], [121.06523, 314215.0], [122.06016, 283363.0], [122.09673, 58647.0], [124.07605, 110151.0], [127.02138, 108658.0], [133.10155, 43604.0], [134.06033, 82368.0], [134.09659, 80374.0], [135.08092, 42793.0], [136.07613, 1946515.0], [136.11234, 44348.0], [137.05997, 112159.0], [138.05539, 37327.0], [138.09154, 107538.0], [146.06033, 140672.0], [146.09682, 35123.0], [147.04449, 448482.0], [147.06795, 32058.0], [147.08089, 54066.0], [148.0759, 90038.0], [149.06003, 660024.0], [150.09151, 33706.0], [152.07103, 119001.0], [161.0601, 46725.0], [161.09631, 40686.0], [162.09196, 88271.0], [163.06331, 31458.0], [164.07106, 2144695.0], [164.10716, 97593.0], [166.08664, 3133889.0], [166.12283, 98337.0], [167.09418, 133413.0], [177.07883, 31343.0], [178.12309, 80524.0], [179.09425, 38320.0], [180.10194, 39682.0], [190.1227, 42958.0], [192.10233, 115116.0], [206.11787, 45529.0], [208.13387, 37258.0], [212.11047, 103531.0], [240.10542, 87328.0]]}, {"scannumber": "1358", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H8N5O2ClS", "inchikey": "PGOOBECODWQEAB-UHFFFAOYSA-N", "smiles": "CN=C(NN(=O)=O)NCc1cnc(s1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"113.01702": "Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True", "131.96729": "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True", "146.97801": "Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True", "169.05435": "Theoretical m/z 169.054248, Mass diff 0 (0.6 ppm), SMILES N1=CSC(=C1)CNC(=NC)N, Annotation [C6H10N4S-H]+, Rule of HR True", "174.9729": "Theoretical m/z 174.973286, Mass diff 0 (0 ppm), Formula C5H4ClN2OS", "203.01552": "Theoretical m/z 203.015278, Mass diff 0 (1.19 ppm), SMILES ClC1=NC=C(S1)CNC(=NC)N, Annotation [C6H9ClN4S-H]+, Rule of HR True", "206.01546": "Theoretical m/z 206.015486, Mass diff -0.001 (0 ppm), Formula C6H9ClN3OS", "250.01668": "Theoretical m/z 250.016004, Mass diff 0.001 (2.7 ppm), SMILES O=N(=O)NC(=NC)NCC=1SC(Cl)=NC1, Annotation [C6H8ClN5O2S+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Clothianidin", "retention_time": 2.767634, "precursor_mz": 250.0162, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[113.01702, 68898.0], [131.96729, 1556136.0], [146.97801, 24619.0], [168.04659, 701063.0], [169.05435, 2394222.0], [172.98125, 33776.0], [174.9729, 46060.0], [203.01552, 30320.0], [204.02304, 121736.0], [206.01546, 199604.0], [220.01871, 34828.0], [250.01668, 782407.0]]}, {"scannumber": "4651", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H13N4O2ClS", "inchikey": "YXKMMRDKEKCERS-UHFFFAOYSA-N", "smiles": "N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"108.01175": "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", "216.03249": "Theoretical m/z 216.032306, Mass diff 0 (0.85 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3-H]+, Rule of HR True", "218.0482": "Theoretical m/z 218.047956, Mass diff 0 (1.12 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3+H]+, Rule of HR True", "225.11369": "Theoretical m/z 225.114021, Mass diff 0 (0 ppm), Formula C13H13N4", "233.06017": "Theoretical m/z 233.059399, Mass diff -0.001 (0 ppm), Formula C11H10ClN4", "251.07034": "Theoretical m/z 251.069964, Mass diff -0.001 (0 ppm), Formula C11H12ClN4O", "261.09036": "Theoretical m/z 261.090699, Mass diff 0 (0 ppm), Formula C13H14ClN4", "325.052": "Theoretical m/z 325.052046, Mass diff 0 (0.14 ppm), SMILES N#CC1=NC(Cl)=C(C=2C=CC(=CC2)C)N1S(=O)(=O)N(C)C, Annotation [C13H13ClN4O2S+H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Cyazofamid", "retention_time": 6.824718, "precursor_mz": 325.0526, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[108.01175, 7160721.0], [216.03249, 215458.0], [217.0407, 634975.0], [218.0482, 106134.0], [225.11369, 156877.0], [226.12143, 91884.0], [233.06017, 429313.0], [251.07034, 448093.0], [251.10664, 310661.0], [261.09036, 1553497.0], [279.10236, 522333.0], [325.052, 1817226.0], [325.14325, 121241.0], [325.23611, 85648.0]]}, {"scannumber": "2873", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H9N4OCl2F3S", "inchikey": "FNELVJVBIYMIMC-UHFFFAOYSA-N", "smiles": "N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"212.94865": "Theoretical m/z 212.948017, Mass diff 0.001 (2.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True", "227.9595": "Theoretical m/z 227.958912, Mass diff 0.001 (2.58 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True", "240.95441": "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True", "254.9706": "Theoretical m/z 254.969812, Mass diff 0.001 (3.09 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True", "263.97287": "Theoretical m/z 263.973142, Mass diff 0 (0 ppm), Formula C11H4Cl2N3O", "271.93167": "Theoretical m/z 271.931535, Mass diff -0.001 (0 ppm), Formula C8H3Cl2F3NS", "288.95517": "Theoretical m/z 288.954162, Mass diff 0.001 (3.49 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N2N=C(C=C2)C, Annotation [C11H7Cl2F3N2-5H]+, Rule of HR True", "288.96835": "Theoretical m/z 288.968391, Mass diff -0.001 (0 ppm), Formula C12H3Cl2N4O", "323.93817": "Theoretical m/z 323.937683, Mass diff -0.001 (0 ppm), Formula C10H3Cl2F3N3S", "350.94952": "Theoretical m/z 350.949363, Mass diff 0 (0.45 ppm), SMILES O=S(C(=CNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False"}, "num_peaks": "11", "compound_name": "Ethiprole", "retention_time": 5.828761, "precursor_mz": 396.991, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[212.94865, 522963.0], [227.9595, 466048.0], [240.95441, 720208.0], [254.9706, 13822754.0], [263.97287, 158454.0], [271.93167, 238242.0], [288.95517, 162603.0], [288.96835, 478467.0], [315.97946, 548987.0], [323.93817, 233169.0], [350.94952, 1933706.0]]}, {"scannumber": "3176", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H18O5S", "inchikey": "IRCMYGHHKLLGHV-GFCCVEGCSA-N", "smiles": "CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"121.06523": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "149.09618": "Theoretical m/z 149.096098, Mass diff 0 (0.55 ppm), SMILES O1C=2C=CC=CC2C(C)(C)C1, Annotation [C10H12O+H]+, Rule of HR True", "161.0601": "Theoretical m/z 161.059701, Mass diff 0 (2.48 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-3H]+, Rule of HR True", "162.0676": "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-2H]+, Rule of HR False", "163.07561": "Theoretical m/z 163.075351, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-H]+, Rule of HR True", "179.07047": "Theoretical m/z 179.07027, Mass diff 0 (1.12 ppm), SMILES OC1=CC=C2OC(O)C(C2=C1)(C)C, Annotation [C10H12O3-H]+, Rule of HR True", "241.05281": "Theoretical m/z 241.052906, Mass diff 0 (0.4 ppm), SMILES O=S(=O)(OC1=CC=C2OCC(C2=C1)(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True", "259.06424": "Theoretical m/z 259.063459, Mass diff 0.001 (3.01 ppm), SMILES O=S(=O)(OC1=CC=C2OC(O)C(C2=C1)(C)C)C, Annotation [C11H14O5S+H]+, Rule of HR True", "287.09497": "Theoretical m/z 287.09477, Mass diff 0 (0.7 ppm), SMILES O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C, Annotation [C13H18O5S+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Ethofumesate", "retention_time": 6.01901, "precursor_mz": 287.0957, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[121.06523, 2086509.0], [149.09618, 158152.0], [161.0601, 278315.0], [162.0676, 51729.0], [163.07561, 321436.0], [179.07047, 102226.0], [241.05281, 803837.0], [259.06424, 3450423.0], [277.07498, 105295.0], [287.09497, 1000737.0]]}, {"scannumber": "4022", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H17N3OS", "inchikey": "LMVPQMGRYSRMIW-KRWDZBQOSA-N", "smiles": "CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True", "118.05279": "Theoretical m/z 118.052548, Mass diff 0 (2.05 ppm), SMILES C=1C=CC(=CC1)NNC, Annotation [C7H10N2-4H]+, Rule of HR False", "120.081": "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC(C=1C=CC=CC1)C, Annotation [C8H11N-H]+, Rule of HR True", "124.07605": "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO", "133.07642": "Theoretical m/z 133.076573, Mass diff 0 (0 ppm), Formula C8H9N2", "134.07159": "Theoretical m/z 134.071277, Mass diff 0 (2.33 ppm), SMILES N=CNNC=1C=CC=CC1, Annotation [C7H9N3-H]+, Rule of HR True", "158.07153": "Theoretical m/z 158.071822, Mass diff 0 (0 ppm), Formula C9H8N3", "161.07108": "Theoretical m/z 161.070932, Mass diff 0 (0.92 ppm), SMILES O=C(NN)C(C=1C=CC=CC1)C, Annotation [C9H12N2O-3H]+, Rule of HR True", "165.04834": "Theoretical m/z 165.048089, Mass diff 0 (1.52 ppm), SMILES S(C)CNNC=1C=CC=CC1, Annotation [C8H12N2S-3H]+, Rule of HR True", "170.09679": "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N", "194.09637": "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N", "195.09152": "Theoretical m/z 195.092223, Mass diff 0 (0 ppm), Formula C13H11N2", "211.12321": "Theoretical m/z 211.123523, Mass diff 0 (0 ppm), Formula C14H15N2", "219.09235": "Theoretical m/z 219.092223, Mass diff -0.001 (0 ppm), Formula C15H11N2", "236.11884": "Theoretical m/z 236.118219, Mass diff 0.001 (2.63 ppm), SMILES N(=CNNC=1C=CC=CC1)C(C=2C=CC=CC2)C, Annotation [C15H17N3-3H]+, Rule of HR True", "237.04855": "Theoretical m/z 237.048644, Mass diff 0 (0 ppm), Formula C14H9N2S"}, "num_peaks": "23", "compound_name": "Fenamidone", "retention_time": 6.626915, "precursor_mz": 312.1172, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 32114948.0], [103.05439, 9639649.0], [104.04984, 654872.0], [118.05279, 339058.0], [120.081, 4707760.0], [124.07605, 564026.0], [133.06364, 333596.0], [133.07642, 2035568.0], [134.07159, 10042268.0], [150.02492, 4123380.0], [158.07153, 1565433.0], [161.07108, 557286.0], [165.04834, 2679578.0], [170.09679, 350930.0], [194.09637, 1767185.0], [195.09152, 465030.0], [206.08372, 504328.0], [207.06779, 429040.0], [211.12321, 535099.0], [219.09235, 850480.0], [221.0947, 1138537.0], [236.11884, 5452674.0], [237.04855, 688489.0]]}, {"scannumber": "3428", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4N4OCl2F6S", "inchikey": "ZOCSXAVNDGMNBV-UHFFFAOYSA-N", "smiles": "N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.96982": "Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True", "139.99144": "Theoretical m/z 139.991306, Mass diff 0 (0.96 ppm), SMILES N#CC1=NNC=C1S=O, Annotation [C4H3N3OS-H]+, Rule of HR True", "212.94781": "Theoretical m/z 212.948017, Mass diff 0 (0.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True", "221.00912": "Theoretical m/z 221.008783, Mass diff 0 (1.53 ppm), SMILES FC(F)(F)C1=CC=C(NCN)C(Cl)=C1, Annotation [C8H8ClF3N2-3H]+, Rule of HR True", "227.95949": "Theoretical m/z 227.958912, Mass diff 0.001 (2.54 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True", "228.96689": "Theoretical m/z 228.966737, Mass diff 0 (0.67 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N]+, Rule of HR False", "229.97443": "Theoretical m/z 229.974562, Mass diff 0 (0.57 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N+H]+, Rule of HR True", "238.95135": "Theoretical m/z 238.951092, Mass diff 0 (1.08 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-4H]+, Rule of HR False", "239.95872": "Theoretical m/z 239.958917, Mass diff 0 (0.82 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-3H]+, Rule of HR True", "240.95441": "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True", "246.00426": "Theoretical m/z 246.004032, Mass diff 0 (0.93 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-H]+, Rule of HR True", "246.98785": "Theoretical m/z 246.9886, Mass diff 0 (0 ppm), Formula C9H3ClF3N2O", "249.00337": "Theoretical m/z 249.00425, Mass diff 0 (0 ppm), Formula C9H5ClF3N2O", "252.98164": "Theoretical m/z 252.981406, Mass diff -0.001 (0 ppm), Formula C8H5ClF3N2S", "253.96179": "Theoretical m/z 253.961987, Mass diff 0 (0.77 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-4H]+, Rule of HR False", "254.96948": "Theoretical m/z 254.969812, Mass diff 0 (1.3 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True", "255.97771": "Theoretical m/z 255.977637, Mass diff 0 (0.29 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-2H]+, Rule of HR False", "256.92007": "Theoretical m/z 256.920636, Mass diff 0 (0 ppm), Formula C8H2Cl2F3S", "257.96988": "Theoretical m/z 257.970427, Mass diff 0 (0 ppm), Formula C9H3ClF2N3S", "258.00436": "Theoretical m/z 258.004022, Mass diff 0 (1.31 ppm), SMILES N#CC=NN(C1=CC=C(C=C1Cl)C(F)(F)F)C, Annotation [C10H7ClF3N3-3H]+, Rule of HR True", "262.96518": "Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S", "263.94986": "Theoretical m/z 263.949772, Mass diff -0.001 (0 ppm), Formula C9H2ClF3NOS", "264.95398": "Theoretical m/z 264.954162, Mass diff 0 (0.69 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-5H]+, Rule of HR True", "265.00839": "Theoretical m/z 265.008809, Mass diff 0 (0 ppm), Formula C11H3F6O", "266.97012": "Theoretical m/z 266.969812, Mass diff 0 (1.15 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-3H]+, Rule of HR True", "270.00439": "Theoretical m/z 270.004047, Mass diff 0 (1.27 ppm), SMILES N#CC1=NN(C=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H5ClF3N3-H]+, Rule of HR True", "270.92358": "Theoretical m/z 270.924653, Mass diff 0.001 (0 ppm), Formula H2Cl2F5N4OS", "280.97632": "Theoretical m/z 280.976321, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2OS", "281.98138": "Theoretical m/z 281.980726, Mass diff 0.001 (2.32 ppm), SMILES N#CC=NNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F, Annotation [C9H4Cl2F3N3+H]+, Rule of HR True", "285.01489": "Theoretical m/z 285.014942, Mass diff 0 (0.18 ppm), SMILES N#CC1=NN(C(N)=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4-H]+, Rule of HR True", "287.96118": "Theoretical m/z 287.962148, Mass diff 0 (0 ppm), Formula C7H3ClF4N3OS", "289.97687": "Theoretical m/z 289.977798, Mass diff 0 (0 ppm), Formula C7H5ClF4N3OS", "305.97165": "Theoretical m/z 305.97157, Mass diff -0.001 (0 ppm), Formula C10H4ClF3N3OS", "314.97189": "Theoretical m/z 314.971904, Mass diff -0.001 (0 ppm), Formula C11H3ClF3N4S", "332.98279": "Theoretical m/z 332.981922, Mass diff 0.001 (2.61 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-H]+, Rule of HR True", "341.94772": "Theoretical m/z 341.947712, Mass diff 0 (0.02 ppm), SMILES O=SC=1C=NN(C1N)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C10H6Cl2F3N3OS-H]+, Rule of HR True", "350.94775": "Theoretical m/z 350.948047, Mass diff 0 (0.85 ppm), SMILES N#CC1=NN(C(N)=C1S)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True"}, "num_peaks": "44", "compound_name": "Fipronil", "retention_time": 6.367518, "precursor_mz": 436.9474, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.96982, 4313.0], [113.00444, 3712.0], [113.98832, 5133.0], [139.99144, 7362.0], [212.94781, 4882.0], [221.00912, 225249.0], [227.95949, 26131.0], [228.96689, 57334.0], [229.97443, 5477.0], [238.95135, 20431.0], [239.95872, 31698.0], [240.95441, 5173.0], [246.00426, 38514.0], [246.98785, 4361.0], [249.00337, 20177.0], [252.98164, 49955.0], [253.96179, 34002.0], [254.96948, 369569.0], [255.97771, 5120.0], [256.92007, 8581.0], [257.96988, 6310.0], [258.00436, 15884.0], [262.96518, 141114.0], [263.94986, 4319.0], [264.95398, 10810.0], [265.00839, 13074.0], [266.97012, 5374.0], [270.00439, 13928.0], [270.92358, 71148.0], [277.9621, 52537.0], [280.97632, 110429.0], [281.98138, 13157.0], [284.00772, 9139.0], [285.01489, 32296.0], [287.96118, 3855.0], [289.97687, 181252.0], [305.97165, 38958.0], [314.97189, 30271.0], [315.97946, 17897.0], [319.98468, 18911.0], [332.98279, 23894.0], [341.94772, 7327.0], [350.94775, 6206.0], [367.95102, 6446.0]]}, {"scannumber": "3663", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H13N3O2F4S", "inchikey": "IANUJLZYFUDJIH-UHFFFAOYSA-N", "smiles": "Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"124.05603": "Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN", "152.0509": "Theoretical m/z 152.050617, Mass diff 0 (1.86 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True", "152.08713": "Theoretical m/z 152.087009, Mass diff 0 (0.8 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN-H]+, Rule of HR True", "194.09782": "Theoretical m/z 194.097568, Mass diff 0 (1.3 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True", "364.07422": "Theoretical m/z 364.073744, Mass diff 0 (1.31 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)COC2=NN=C(S2)C(F)(F)F, Annotation [C14H13F4N3O2S+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Flufenacet", "retention_time": 6.476889, "precursor_mz": 364.0744, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[124.05603, 201655.0], [152.0509, 5487354.0], [152.08713, 528888.0], [194.09782, 19271964.0], [364.07422, 2107439.0]]}, {"scannumber": "7986", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H21N2O2ClS", "inchikey": "XGWIJUOSCAQSSV-XHDPSFHLSA-N", "smiles": "CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"115.0543": "Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True", "116.06212": "Theoretical m/z 116.062054, Mass diff 0 (0.57 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False", "117.05739": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "125.01533": "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "140.04968": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "143.06068": "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "153.03435": "Theoretical m/z 153.03404, Mass diff -0.001 (0 ppm), Formula C11H5O", "159.06828": "Theoretical m/z 159.068414, Mass diff 0 (0 ppm), Formula C10H9NO", "168.05769": "Theoretical m/z 168.057453, Mass diff 0 (1.41 ppm), SMILES ClC1=CC=C(C=C1)CC(N)C, Annotation [C9H12ClN-H]+, Rule of HR True", "176.02615": "Theoretical m/z 176.026158, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)CC(NC)C, Annotation [C10H14ClN-7H]+, Rule of HR True", "194.03688": "Theoretical m/z 194.036722, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)CC1=CC=C(Cl)C=C1, Annotation [C10H12ClNO-3H]+, Rule of HR True", "210.01369": "Theoretical m/z 210.013869, Mass diff 0 (0.85 ppm), SMILES ClC1=CC=C(C=C1)C(S)C(NC)C, Annotation [C10H14ClNS-5H]+, Rule of HR True", "228.02509": "Theoretical m/z 228.024443, Mass diff 0.001 (2.84 ppm), SMILES O=C1SC(C2=CC=C(Cl)C=C2)C(N1)C, Annotation [C10H10ClNOS+H]+, Rule of HR True"}, "num_peaks": "18", "compound_name": "Hexythiazox", "retention_time": 7.46046, "precursor_mz": 353.1096, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[115.0543, 1419536.0], [116.06212, 1728574.0], [117.05739, 141175.0], [125.01533, 77703.0], [132.08089, 464129.0], [133.06488, 142255.0], [133.08878, 1059309.0], [140.04968, 116606.0], [141.05769, 118308.0], [143.06068, 285902.0], [151.03107, 3098662.0], [153.03435, 252766.0], [159.06828, 444319.0], [168.05769, 6763262.0], [176.02615, 779438.0], [194.03688, 1165217.0], [210.01369, 101590.0], [228.02509, 203533.0]]}, {"scannumber": "6090", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H14N2O2S", "inchikey": "XIGAUIHYSDTJHW-UHFFFAOYSA-N", "smiles": "O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.05748": "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-2H]+, Rule of HR False", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "136.02161": "Theoretical m/z 136.021543, Mass diff 0 (0.49 ppm), SMILES N1=CSC=2C=CC=CC12, Annotation [C7H5NS+H]+, Rule of HR True", "148.0759": "Theoretical m/z 148.075687, Mass diff 0 (1.44 ppm), SMILES O=C(N(C=1C=CC=CC1)C)C, Annotation [C9H11NO-H]+, Rule of HR True", "152.01669": "Theoretical m/z 152.016462, Mass diff 0 (1.5 ppm), SMILES OC1=NC=2C=CC=CC2S1, Annotation [C7H5NOS+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Mefenacet", "retention_time": 7.143147, "precursor_mz": 299.0857, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 4904942.0], [93.07003, 396728.0], [95.04928, 309109.0], [103.05439, 240325.0], [105.05748, 315163.0], [118.06553, 748880.0], [120.081, 20302168.0], [136.02161, 2145909.0], [148.0759, 2833957.0], [152.01669, 272045.0]]}, {"scannumber": "1880", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H13NO7S", "inchikey": "KPUREKXXPHOJQT-UHFFFAOYSA-N", "smiles": "O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "94.02896": "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO", "95.01298": "Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True", "104.01339": "Theoretical m/z 104.013639, Mass diff 0 (0 ppm), Formula C6H2NO", "107.0131": "Theoretical m/z 107.013304, Mass diff 0 (0 ppm), Formula C6H3O2", "108.02079": "Theoretical m/z 108.020578, Mass diff 0 (1.96 ppm), SMILES O=CCC(=O)CCC, Annotation [C6H10O2-6H]+, Rule of HR False", "111.04435": "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=C1CC(=O)CCC1, Annotation [C6H8O2-H]+, Rule of HR True", "119.01284": "Theoretical m/z 119.013304, Mass diff 0 (0 ppm), Formula C7H3O2", "122.02398": "Theoretical m/z 122.023655, Mass diff 0 (2.67 ppm), SMILES O=N(=O)C=1C=CC=CC1, Annotation [C6H5NO2-H]+, Rule of HR True", "136.03949": "Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2", "154.97983": "Theoretical m/z 154.98029, Mass diff 0 (0 ppm), Formula C6H3O3S", "166.0137": "Theoretical m/z 166.014033, Mass diff 0 (0 ppm), Formula C7H4NO4", "170.00336": "Theoretical m/z 170.003074, Mass diff -0.001 (0 ppm), Formula C13N", "182.0032": "Theoretical m/z 182.003211, Mass diff 0 (0.06 ppm), SMILES O=CC1=CC=C(C=C1)S(=O)(=O)C, Annotation [C8H8O3S-2H]+, Rule of HR False", "214.06305": "Theoretical m/z 214.062445, Mass diff 0.001 (2.83 ppm), SMILES O=C(C=1C=CC=CC1)C2C(=O)CCCC2=O, Annotation [C13H12O3-2H]+, Rule of HR False", "216.00862": "Theoretical m/z 216.008553, Mass diff -0.001 (0 ppm), Formula C14H2NO2", "227.99644": "Theoretical m/z 227.996128, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C(C=C1N(=O)=O)S(=O)(=O)C, Annotation [C8H7NO5S-H]+, Rule of HR True", "260.02258": "Theoretical m/z 260.022883, Mass diff 0 (0 ppm), Formula C9H10NO6S", "275.03772": "Theoretical m/z 275.037805, Mass diff 0 (0 ppm), Formula C14H11O4S", "293.04776": "Theoretical m/z 293.047809, Mass diff 0 (0.17 ppm), SMILES O=C(C1=CC=C(C=C1)S(=O)(=O)C)C2C(=O)CCCC2=O, Annotation [C14H14O5S-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Mesotrione", "retention_time": 4.438974, "precursor_mz": 340.0492, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 20384.0], [94.02896, 22521.0], [95.01298, 42541.0], [104.01339, 1414098.0], [107.0131, 68271.0], [108.02079, 22960.0], [111.04435, 27776.0], [119.01284, 29585.0], [122.02398, 38301.0], [136.03949, 15704.0], [154.97983, 175640.0], [166.0137, 179306.0], [170.00336, 47194.0], [182.0032, 34021.0], [214.06305, 78325.0], [216.00862, 81842.0], [227.99644, 875193.0], [260.02258, 25724.0], [275.03772, 37760.0], [293.04776, 19676.0], [294.05606, 18376.0]]}, {"scannumber": "2365", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H21N5OS", "inchikey": "DDUIUBPJPOKOMV-UHFFFAOYSA-N", "smiles": "COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "103.03277": "Theoretical m/z 103.032446, Mass diff 0 (3.15 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True", "108.05575": "Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "125.0825": "Theoretical m/z 125.082177, Mass diff 0 (2.58 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-3H]+, Rule of HR True", "150.07768": "Theoretical m/z 150.077417, Mass diff 0 (1.75 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-3H]+, Rule of HR True", "152.09319": "Theoretical m/z 152.093067, Mass diff 0 (0.81 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-H]+, Rule of HR True", "156.03424": "Theoretical m/z 156.033847, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S-H]+, Rule of HR True", "156.05936": "Theoretical m/z 156.058999, Mass diff 0 (2.31 ppm), SMILES N=C(SC)NC=NC(C)C, Annotation [C6H13N3S-3H]+, Rule of HR True", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "170.04977": "Theoretical m/z 170.049488, Mass diff 0 (1.66 ppm), SMILES N=C1NC(N=C(SC)N1)=NC, Annotation [C5H9N5S-H]+, Rule of HR True", "198.08067": "Theoretical m/z 198.080783, Mass diff 0 (0.57 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S-H]+, Rule of HR True", "212.09639": "Theoretical m/z 212.096439, Mass diff 0 (0.23 ppm), SMILES N=1C(=NC)NC(=NC(C)C)NC1SC, Annotation [C8H15N5S-H]+, Rule of HR True", "230.10741": "Theoretical m/z 230.107008, Mass diff 0 (1.75 ppm), SMILES N=C1NC(N=C(SC)N1)=NCCCOC, Annotation [C8H15N5OS+H]+, Rule of HR True", "240.1284": "Theoretical m/z 240.127735, Mass diff 0.001 (2.77 ppm), SMILES N=1C(=NCCC)NC(=NC(C)C)NC1SC, Annotation [C10H19N5S-H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Methoprotryne", "retention_time": 4.953537, "precursor_mz": 272.1545, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.03273, 1224280.0], [103.03277, 469421.0], [108.05575, 1098439.0], [116.0279, 2387399.0], [125.0825, 7238442.0], [150.07768, 1073510.0], [152.09319, 544524.0], [156.03424, 386143.0], [156.05936, 523005.0], [158.04967, 579874.0], [170.04977, 30639952.0], [198.08067, 12326767.0], [212.09639, 2176296.0], [230.10741, 452827.0], [240.1284, 1276547.0]]}, {"scannumber": "1932", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H14N4OS", "inchikey": "FOXFZRUHNHCZPX-UHFFFAOYSA-N", "smiles": "CSc1nnc(c(=O)n1N)C(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.08886": "Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False", "87.00137": "Theoretical m/z 87.001146, Mass diff 0 (2.58 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-3H]+, Rule of HR True", "89.01718": "Theoretical m/z 89.016796, Mass diff 0 (4.32 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-H]+, Rule of HR True", "95.06072": "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2", "96.04461": "Theoretical m/z 96.044389, Mass diff 0 (2.3 ppm), SMILES O=CC(=N)C(C)C, Annotation [C5H9NO-3H]+, Rule of HR True", "97.06514": "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O=CCC(C)(C)C, Annotation [C6H12O-3H]+, Rule of HR True", "99.09205": "Theoretical m/z 99.091671, Mass diff 0 (3.83 ppm), SMILES N(N)=CC(C)(C)C, Annotation [C5H12N2-H]+, Rule of HR True", "104.02791": "Theoretical m/z 104.027691, Mass diff 0 (2.11 ppm), SMILES N=C(SC)NN, Annotation [C2H7N3S-H]+, Rule of HR True", "109.07641": "Theoretical m/z 109.076021, Mass diff 0 (3.57 ppm), SMILES N(N=CC(C)(C)C)=C, Annotation [C6H12N2-3H]+, Rule of HR True", "110.06014": "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True", "114.03733": "Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS", "114.99636": "Theoretical m/z 114.996057, Mass diff 0 (2.64 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True", "117.01186": "Theoretical m/z 117.011707, Mass diff 0 (1.31 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055282, Mass diff 0 (3.32 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-5H]+, Rule of HR True", "124.08718": "Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3", "125.07124": "Theoretical m/z 125.070932, Mass diff 0 (2.46 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-3H]+, Rule of HR True", "125.0825": "Theoretical m/z 125.082721, Mass diff 0 (0 ppm), Formula C5H9N4", "126.10277": "Theoretical m/z 126.103122, Mass diff 0 (0 ppm), Formula C6H12N3", "131.03888": "Theoretical m/z 131.038593, Mass diff 0 (2.19 ppm), SMILES N(N=C(SC)NN)=C, Annotation [C3H8N4S-H]+, Rule of HR True", "139.03265": "Theoretical m/z 139.032439, Mass diff 0 (1.52 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-5H]+, Rule of HR True", "139.09824": "Theoretical m/z 139.097818, Mass diff 0 (3.04 ppm), SMILES N(N=CC(C)(C)C)=CNN, Annotation [C6H14N4-3H]+, Rule of HR True", "141.04825": "Theoretical m/z 141.048089, Mass diff 0 (1.14 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-3H]+, Rule of HR True", "143.06389": "Theoretical m/z 143.063739, Mass diff 0 (1.05 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-H]+, Rule of HR True", "145.05458": "Theoretical m/z 145.054792, Mass diff 0 (0 ppm), Formula C4H9N4S", "153.07755": "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES O=C1C(=NN=CN1N)C(C)C, Annotation [C6H10N4O-H]+, Rule of HR True", "154.04378": "Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S", "155.06427": "Theoretical m/z 155.063745, Mass diff 0.001 (3.39 ppm), SMILES N(N=CC(C)(C)C)=CSC, Annotation [C7H14N2S-3H]+, Rule of HR True", "156.05936": "Theoretical m/z 156.059543, Mass diff 0 (0 ppm), Formula C6H10N3S", "157.04344": "Theoretical m/z 157.043559, Mass diff 0 (0 ppm), Formula C6H9N2OS", "157.05453": "Theoretical m/z 157.054792, Mass diff 0 (0 ppm), Formula C5H9N4S", "168.02261": "Theoretical m/z 168.023158, Mass diff 0 (0 ppm), Formula C6H6N3OS", "170.07477": "Theoretical m/z 170.07464, Mass diff 0 (0.77 ppm), SMILES N(N=C(SC)N)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True", "171.05882": "Theoretical m/z 171.058658, Mass diff 0 (0.95 ppm), SMILES O=CC(=NN=CS)C(C)(C)C, Annotation [C7H12N2OS-H]+, Rule of HR True", "171.07022": "Theoretical m/z 171.069894, Mass diff 0 (1.9 ppm), SMILES SC(=NN=CC(C)(C)C)NN, Annotation [C6H14N4S-3H]+, Rule of HR True", "182.03879": "Theoretical m/z 182.038263, Mass diff 0.001 (2.9 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-3H]+, Rule of HR True", "184.05394": "Theoretical m/z 184.053913, Mass diff 0 (0.15 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-H]+, Rule of HR True", "187.10153": "Theoretical m/z 187.101184, Mass diff 0 (1.85 ppm), SMILES N(N=C(SC)NN)=CC(C)(C)C, Annotation [C7H16N4S-H]+, Rule of HR True", "215.09644": "Theoretical m/z 215.096113, Mass diff 0 (1.52 ppm), SMILES O=C1C(=NN=C(SC)N1N)C(C)(C)C, Annotation [C8H14N4OS+H]+, Rule of HR True"}, "num_peaks": "62", "compound_name": "Metribuzin", "retention_time": 4.458099, "precursor_mz": 215.0965, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.08886, 22454.0], [87.00137, 169483.0], [88.00926, 84542.0], [89.01718, 426359.0], [95.06072, 92527.0], [96.04461, 50118.0], [97.06514, 96987.0], [98.05901, 20223.0], [99.09205, 39234.0], [104.02791, 100681.0], [108.06841, 101836.0], [109.07641, 56085.0], [110.06014, 53533.0], [110.08431, 26239.0], [114.03733, 55997.0], [114.99636, 118244.0], [115.0202, 36933.0], [116.01549, 91102.0], [117.01186, 22228.0], [123.05569, 75674.0], [123.07951, 19671.0], [124.06344, 40346.0], [124.08718, 18832.0], [125.07124, 54613.0], [125.0825, 115086.0], [126.10277, 28501.0], [129.03598, 19818.0], [130.03105, 252134.0], [131.0276, 22354.0], [131.03888, 1631897.0], [139.03265, 27241.0], [139.09824, 52072.0], [140.04034, 101100.0], [141.03566, 33429.0], [141.04825, 19469.0], [143.06389, 91872.0], [144.03552, 36694.0], [145.05458, 227341.0], [147.91982, 56049.0], [147.93188, 52360.0], [147.93575, 42677.0], [147.94106, 55028.0], [153.07755, 94895.0], [154.04378, 27710.0], [155.05132, 25496.0], [155.06427, 49916.0], [156.05936, 708006.0], [157.04344, 120558.0], [157.05453, 30768.0], [168.02261, 18988.0], [170.07477, 29338.0], [171.05882, 968992.0], [171.07022, 30976.0], [171.08282, 34546.0], [172.07808, 172693.0], [173.50877, 74710.0], [182.03879, 33707.0], [183.04619, 29308.0], [184.05394, 333698.0], [186.08231, 47791.0], [187.10153, 1851092.0], [215.09644, 112225.0]]}, {"scannumber": "2407", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5S", "inchikey": "AAEVYOVXGOFMJO-UHFFFAOYSA-N", "smiles": "CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05572": "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True", "113.0825": "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CNC(=N)SC, Annotation [C3H7N3S-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True", "144.05917": "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(S)NC=NC(C)C, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04646": "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(S)NC(=NC(C)C)N1, Annotation [C6H11N5S+H]+, Rule of HR True", "200.09659": "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Prometryne", "retention_time": 4.990861, "precursor_mz": 242.1439, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 4457818.0], [91.03273, 8009682.0], [96.05572, 6069758.0], [102.03746, 367626.0], [110.04619, 4165152.0], [110.0716, 444450.0], [113.0825, 1093208.0], [116.0279, 11189147.0], [138.07761, 4951850.0], [144.05917, 3781341.0], [158.04646, 408855.0], [158.04967, 34215304.0], [173.50693, 425480.0], [186.08095, 16656961.0], [200.09659, 2036050.0]]}, {"scannumber": "8415", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25N2OClS", "inchikey": "DWFZBUWUXWZWKD-UHFFFAOYSA-N", "smiles": "O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"147.11726": "Theoretical m/z 147.116825, Mass diff 0 (2.96 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True", "309.0834": "Theoretical m/z 309.082289, Mass diff 0.001 (3.6 ppm), SMILES O=C1NN=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C1Cl, Annotation [C15H17ClN2OS+H]+, Rule of HR True", "365.14478": "Theoretical m/z 365.14488, Mass diff 0 (0.27 ppm), SMILES O=C1C(Cl)=C(SCC2=CC=C(C=C2)C(C)(C)C)C=NN1C(C)(C)C, Annotation [C19H25ClN2OS+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Pyridaben", "retention_time": 7.556859, "precursor_mz": 365.1459, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[147.11726, 1746679.0], [309.0834, 39061400.0], [365.14478, 6893662.0]]}, {"scannumber": "1608", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H15N5S", "inchikey": "MGLWZSOBALDPEK-UHFFFAOYSA-N", "smiles": "CCN=c1nc(SC)[nH]c(=NCC)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05597": "Theoretical m/z 96.05562, Mass diff 0 (3.65 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=CNC(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "124.08718": "Theoretical m/z 124.086923, Mass diff 0 (2.07 ppm), SMILES N(=CNC=NCC)CC, Annotation [C6H13N3-3H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1N=CNC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "144.05917": "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(SC)NC=NCC, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "166.10905": "Theoretical m/z 166.108722, Mass diff 0 (1.97 ppm), SMILES N1=CNC(=NCC)NC1=NCC, Annotation [C7H13N5-H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(SC)NC(=NCC)N1, Annotation [C6H11N5S+H]+, Rule of HR True", "214.11266": "Theoretical m/z 214.112089, Mass diff 0.001 (2.67 ppm), SMILES N=1C(=NCC)NC(=NCC)NC1SC, Annotation [C8H15N5S+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Simetryn", "retention_time": 3.75983, "precursor_mz": 214.1124, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.03273, 299056.0], [96.05597, 10435853.0], [102.03746, 159989.0], [113.0825, 349517.0], [116.0279, 6039216.0], [124.08718, 4340512.0], [138.07761, 424357.0], [144.05917, 2698291.0], [158.04967, 123923.0], [166.10905, 576911.0], [186.08095, 411980.0], [214.11266, 506708.0]]}, {"scannumber": "2110", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H10N4O3Cl2F2S", "inchikey": "OORLZFUTLGXMEF-UHFFFAOYSA-N", "smiles": "Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.03084": "Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True", "109.9793": "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN", "111.99506": "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN", "127.99009": "Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO", "136.99023": "Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2", "139.00583": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "145.95616": "Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N", "146.00066": "Theoretical m/z 146.000881, Mass diff 0 (0 ppm), Formula C5H5ClNO2", "146.96414": "Theoretical m/z 146.964055, Mass diff -0.001 (0 ppm), Formula H2Cl2FN4", "149.04001": "Theoretical m/z 149.039521, Mass diff 0 (3.28 ppm), SMILES O=C1NN=C(N1C(F)F)C, Annotation [C4H5F2N3O]+, Rule of HR False", "155.00107": "Theoretical m/z 155.001671, Mass diff 0 (0 ppm), Formula CHF2N4O3", "157.95639": "Theoretical m/z 157.95588, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(N)C(Cl)=C1, Annotation [C6H5Cl2N-3H]+, Rule of HR True", "163.96677": "Theoretical m/z 163.96745, Mass diff 0 (0 ppm), Formula HClF2N3O3", "172.96719": "Theoretical m/z 172.966775, Mass diff 0 (2.4 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-3H]+, Rule of HR True", "173.95125": "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO", "173.97466": "Theoretical m/z 173.9746, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-2H]+, Rule of HR False", "175.96661": "Theoretical m/z 175.966994, Mass diff 0 (0 ppm), Formula C6H4Cl2NO", "178.01723": "Theoretical m/z 178.0172, Mass diff -0.001 (0 ppm), Formula C8H5ClN3", "180.03255": "Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3", "182.01176": "Theoretical m/z 182.012114, Mass diff 0 (0 ppm), Formula C7H5ClN3O", "186.98276": "Theoretical m/z 186.983434, Mass diff 0 (0 ppm), Formula C2H2ClF2N4O2", "190.97755": "Theoretical m/z 190.977893, Mass diff 0 (0 ppm), Formula C6H5Cl2N2O", "198.94617": "Theoretical m/z 198.946044, Mass diff 0 (0.63 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True", "200.96233": "Theoretical m/z 200.961694, Mass diff 0.001 (3.16 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-3H]+, Rule of HR True", "212.00275": "Theoretical m/z 212.00338, Mass diff 0 (0 ppm), Formula C10H8Cl2N", "213.9933": "Theoretical m/z 213.993326, Mass diff 0 (0.12 ppm), SMILES ClC=1C=C(Cl)C(=CC1N)NN=CC, Annotation [C8H9Cl2N3-3H]+, Rule of HR True", "218.9523": "Theoretical m/z 218.952821, Mass diff 0 (0 ppm), Formula C7H2Cl2FN2O", "221.02235": "Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O", "222.03113": "Theoretical m/z 222.031494, Mass diff 0 (0 ppm), Formula C9H5FN3O3", "223.03876": "Theoretical m/z 223.039806, Mass diff 0 (0 ppm), Formula C6H9ClFN4O2", "226.96516": "Theoretical m/z 226.965973, Mass diff 0 (0 ppm), Formula C8HClFN2O3", "232.00861": "Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O", "245.96388": "Theoretical m/z 245.964863, Mass diff 0 (0 ppm), Formula C5H4Cl2F2N3O2", "246.97118": "Theoretical m/z 246.972201, Mass diff 0 (0 ppm), Formula C8H2ClF2N2O3", "256.99966": "Theoretical m/z 256.999134, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True", "258.00772": "Theoretical m/z 258.006959, Mass diff 0.001 (2.95 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O]+, Rule of HR False", "271.01935": "Theoretical m/z 271.019281, Mass diff 0 (0.26 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True", "273.035": "Theoretical m/z 273.034931, Mass diff 0 (0.25 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-H]+, Rule of HR True", "279.98544": "Theoretical m/z 279.98506, Mass diff 0 (1.36 ppm), SMILES O=C1N(N=CN1C(F)F)C2=CC=C(Cl)C=C2Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True", "286.99054": "Theoretical m/z 286.989709, Mass diff 0.001 (2.89 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True", "287.99789": "Theoretical m/z 287.997534, Mass diff 0 (1.24 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-2H]+, Rule of HR False", "289.03033": "Theoretical m/z 289.030385, Mass diff 0 (0 ppm), Formula C10H8ClF2N4O2", "306.99692": "Theoretical m/z 306.99596, Mass diff 0.001 (3.13 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True", "336.99271": "Theoretical m/z 336.992353, Mass diff 0 (1.06 ppm), SMILES O=C1NC(=NN1C2=CC(NS(=O)(=O)C)=C(Cl)C=C2Cl)C, Annotation [C10H10Cl2N4O3S+H]+, Rule of HR True"}, "num_peaks": "48", "compound_name": "Sulfentrazone", "retention_time": 4.825635, "precursor_mz": 386.99, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.03084, 36986.0], [109.9793, 24541.0], [111.99506, 13105.0], [127.99009, 18850.0], [136.99023, 73690.0], [139.00583, 127950.0], [145.95616, 142592.0], [146.00066, 61013.0], [146.96414, 17631.0], [149.04001, 58665.0], [155.00107, 516575.0], [157.95639, 179021.0], [163.96677, 638082.0], [172.96719, 294246.0], [173.50693, 15383.0], [173.95125, 25670.0], [173.97466, 222766.0], [175.96661, 26415.0], [178.01723, 464585.0], [180.03255, 13838.0], [182.01176, 108423.0], [186.98276, 774653.0], [190.97755, 43534.0], [198.94617, 336099.0], [200.96233, 30494.0], [212.00275, 22753.0], [213.9933, 128858.0], [218.9523, 26640.0], [221.02235, 12118.0], [222.03113, 12834.0], [223.03876, 132014.0], [226.96516, 14865.0], [232.00861, 308335.0], [245.96388, 122236.0], [246.97118, 31675.0], [256.99966, 41655.0], [258.00772, 138182.0], [271.01935, 68960.0], [272.02798, 110904.0], [273.035, 1123625.0], [274.04276, 16257.0], [279.98544, 298347.0], [286.99054, 64325.0], [287.99789, 19349.0], [289.03033, 15241.0], [306.99692, 72556.0], [308.00412, 68794.0], [336.99271, 19232.0]]}, {"scannumber": "2407", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5S", "inchikey": "IROINLKCQGIITA-UHFFFAOYSA-N", "smiles": "CCN=c1nc([nH]c(n1)SC)NC(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CN=C(SC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True", "144.05917": "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N(C=NCC)=C(SC)N, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04646": "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N1)N, Annotation [C4H7N5S+H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=1C(N=C(N)NC1SC)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True", "200.09659": "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(S)NC(=N1)NC(C)(C)C, Annotation [C7H13N5S+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Terbutryn", "retention_time": 4.990861, "precursor_mz": 242.1439, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 4457818.0], [91.03273, 8009682.0], [96.05572, 6069758.0], [102.03746, 367626.0], [110.04619, 4165152.0], [110.0716, 444450.0], [113.0825, 1093208.0], [116.0279, 11189147.0], [138.07761, 4951850.0], [144.05917, 3781341.0], [158.04646, 408855.0], [158.04967, 34215304.0], [173.50693, 425480.0], [186.08095, 16656961.0], [200.09659, 2036050.0]]}, {"scannumber": "1232", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H7N3S", "inchikey": "WJCNZQLZVWNLKY-UHFFFAOYSA-N", "smiles": "c1scc(n1)c1nc2c([nH]1)cccc2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "131.06062": "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True", "143.06068": "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True", "158.07153": "Theoretical m/z 158.071277, Mass diff 0 (1.6 ppm), SMILES N(=C)CC1=NC=2C=CC=CC2N1, Annotation [C9H9N3-H]+, Rule of HR True", "170.07179": "Theoretical m/z 170.071277, Mass diff 0.001 (3.01 ppm), SMILES N(=C)C(=C)C1=NC=2C=CC=CC2N1, Annotation [C10H9N3-H]+, Rule of HR True", "175.03255": "Theoretical m/z 175.032444, Mass diff 0 (0.61 ppm), SMILES SC=CC1=NC=2C=CC=CC2N1, Annotation [C9H8N2S-H]+, Rule of HR True", "202.04396": "Theoretical m/z 202.043348, Mass diff 0.001 (3.03 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3N2, Annotation [C10H7N3S+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Thiabendazole", "retention_time": 2.44406, "precursor_mz": 202.0437, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 482307.0], [131.06062, 3699935.0], [143.06068, 408061.0], [158.07153, 301732.0], [170.07179, 139529.0], [175.03255, 9873992.0], [202.04396, 3731232.0]]}, {"scannumber": "1685", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H9N4ClS", "inchikey": "HOKKPVIRMVDYPB-UHFFFAOYSA-N", "smiles": "N#CN=C1SCCN1Cc1ccc(nc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-3H]+, Rule of HR True", "91.04182": "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-2H]+, Rule of HR False", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Thiacloprid", "retention_time": 4.159843, "precursor_mz": 253.0315, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.03403, 1177314.0], [91.04182, 256154.0], [98.99973, 1052050.0], [108.0446, 146293.0], [126.01085, 11655971.0], [144.02113, 633179.0]]}, {"scannumber": "1108", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H10N5O3ClS", "inchikey": "NWWZPOKUUAIXIW-UHFFFAOYSA-N", "smiles": "CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"131.96729": "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True", "174.9729": "Theoretical m/z 174.972741, Mass diff 0 (0.91 ppm), SMILES ClC1=NC=C(S1)CNCO, Annotation [C5H7ClN2OS-3H]+, Rule of HR True", "181.0547": "Theoretical m/z 181.054792, Mass diff 0 (0 ppm), Formula C7H9N4S", "211.06477": "Theoretical m/z 211.064808, Mass diff 0 (0.18 ppm), SMILES N=C1N(C)COCN1CC=2SC=NC2, Annotation [C8H12N4OS-H]+, Rule of HR True", "245.02655": "Theoretical m/z 245.025837, Mass diff 0.001 (2.91 ppm), SMILES ClC1=NC=C(S1)CN2C(=N)N(C)COC2, Annotation [C8H11ClN4OS-H]+, Rule of HR True", "248.02554": "Theoretical m/z 248.02605, Mass diff 0 (0 ppm), Formula C8H11ClN3O2S", "292.02722": "Theoretical m/z 292.026564, Mass diff 0.001 (2.25 ppm), SMILES O=N(=O)N=C1N(C)COCN1CC=2SC(Cl)=NC2, Annotation [C8H10ClN5O3S+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Thiamethoxam", "retention_time": 2.35524, "precursor_mz": 292.0273, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[131.96729, 856494.0], [174.9729, 61417.0], [180.04681, 65222.0], [181.0547, 129376.0], [210.05699, 499700.0], [211.06477, 3262623.0], [245.02655, 33196.0], [246.0343, 359117.0], [248.02554, 112237.0], [292.02722, 584625.0]]}, {"scannumber": "2638", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H7N3S", "inchikey": "DQJCHOQLCLEDLL-UHFFFAOYSA-N", "smiles": "Cc1cccc2c1n1cnnc1s2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "109.01101": "Theoretical m/z 109.010646, Mass diff 0 (3.33 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True", "119.06059": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "129.04501": "Theoretical m/z 129.044723, Mass diff 0 (2.23 ppm), SMILES N=CNC=1C=CC=CC1C, Annotation [C8H10N2-5H]+, Rule of HR True", "130.04021": "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3", "136.02161": "Theoretical m/z 136.021549, Mass diff 0 (0.45 ppm), SMILES S1C=2C=CC=CC2NC1, Annotation [C7H7NS-H]+, Rule of HR True", "137.01691": "Theoretical m/z 137.017344, Mass diff 0 (0 ppm), Formula C6H5N2S", "163.03258": "Theoretical m/z 163.032444, Mass diff 0 (0.84 ppm), SMILES N=C1SC2=CC=CC(=C2N1)C, Annotation [C8H8N2S-H]+, Rule of HR True", "190.04391": "Theoretical m/z 190.043348, Mass diff 0.001 (2.96 ppm), SMILES N=1N=C2SC3=CC=CC(=C3N2C1)C, Annotation [C9H7N3S+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Tricyclazole", "retention_time": 5.514598, "precursor_mz": 190.0439, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 1103195.0], [109.01101, 3220386.0], [119.06059, 619856.0], [127.02138, 192273.0], [129.04501, 178061.0], [130.04021, 316945.0], [136.02161, 16492967.0], [137.01691, 212259.0], [163.03258, 14491751.0], [190.04391, 4390148.0]]}, {"scannumber": "2801", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12N2OCl2", "inchikey": "NHOWDZOIZKMVAI-KRWDZBQOSA-N", "smiles": "Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"129.01041": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "140.02657": "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True", "156.06877": "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2", "157.07619": "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2", "164.0265": "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True", "165.07053": "Theoretical m/z 165.070425, Mass diff -0.001 (0 ppm), Formula C13H9", "178.07843": "Theoretical m/z 178.07825, Mass diff -0.001 (0 ppm), Formula C14H10", "183.0555": "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True", "185.07138": "Theoretical m/z 185.070942, Mass diff 0 (2.37 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-H]+, Rule of HR True", "189.07033": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "192.02161": "Theoretical m/z 192.021066, Mass diff 0.001 (2.83 ppm), SMILES ClC=1C=CC=CC1C(O)C(=C)C=N, Annotation [C10H10ClNO-3H]+, Rule of HR True", "192.04518": "Theoretical m/z 192.044882, Mass diff 0 (1.55 ppm), SMILES ClC=1C=CC=CC1CCC=NC=N, Annotation [C10H11ClN2-2H]+, Rule of HR False", "199.0313": "Theoretical m/z 199.030908, Mass diff 0 (1.97 ppm), SMILES ClC=1C=CC=CC1CC=2C=CC=CC2, Annotation [C13H11Cl-3H]+, Rule of HR True", "204.08092": "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N", "205.06487": "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O", "206.07339": "Theoretical m/z 206.073652, Mass diff 0 (0 ppm), Formula C12H13ClN", "216.08105": "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N", "217.06558": "Theoretical m/z 217.06534, Mass diff -0.001 (0 ppm), Formula C16H9O", "219.0323": "Theoretical m/z 219.031971, Mass diff 0 (1.5 ppm), SMILES ClC=1C=CC=CC1C(O)C=2C=NC=NC2, Annotation [C11H9ClN2O-H]+, Rule of HR True", "223.03162": "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True", "225.04663": "Theoretical m/z 225.046548, Mass diff 0 (0.36 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-3H]+, Rule of HR True", "231.0923": "Theoretical m/z 231.092223, Mass diff -0.001 (0 ppm), Formula C16H11N2", "232.07594": "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO", "232.99239": "Theoretical m/z 232.991937, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-3H]+, Rule of HR True", "235.00783": "Theoretical m/z 235.007587, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True", "238.04195": "Theoretical m/z 238.041808, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-5H]+, Rule of HR True", "240.05751": "Theoretical m/z 240.057458, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-3H]+, Rule of HR True", "241.04176": "Theoretical m/z 241.041467, Mass diff 0 (1.22 ppm), SMILES ClC=1C=CC=CC1C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13ClO-3H]+, Rule of HR True", "243.09258": "Theoretical m/z 243.091668, Mass diff 0.001 (3.75 ppm), SMILES N=1C=NC=C(C1)C(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2-3H]+, Rule of HR True", "250.04214": "Theoretical m/z 250.041808, Mass diff 0 (1.33 ppm), SMILES ClC=1C=CC=CC1C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClN-5H]+, Rule of HR True", "251.0031": "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True", "251.02657": "Theoretical m/z 251.026368, Mass diff -0.001 (0 ppm), Formula C16H8ClO", "252.03401": "Theoretical m/z 252.033647, Mass diff 0 (1.44 ppm), SMILES ClC=1C=CC=CC1C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15ClO-6H]+, Rule of HR False", "259.00827": "Theoretical m/z 259.007593, Mass diff 0.001 (2.62 ppm), SMILES ClC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12Cl2-3H]+, Rule of HR True", "259.08661": "Theoretical m/z 259.086603, Mass diff 0 (0.03 ppm), SMILES OC(C=1C=NC=NC1)(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2O-3H]+, Rule of HR True", "266.03717": "Theoretical m/z 266.036712, Mass diff 0 (1.72 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-5H]+, Rule of HR True", "267.04504": "Theoretical m/z 267.044537, Mass diff 0 (1.88 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-4H]+, Rule of HR False", "267.06848": "Theoretical m/z 267.068353, Mass diff 0 (0.48 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15ClN2-3H]+, Rule of HR True", "268.05276": "Theoretical m/z 268.052362, Mass diff 0 (1.49 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-3H]+, Rule of HR True", "276.03445": "Theoretical m/z 276.034137, Mass diff 0 (1.13 ppm), SMILES ClC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13Cl2N-H]+, Rule of HR True", "277.0527": "Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-3H]+, Rule of HR True", "279.06857": "Theoretical m/z 279.068348, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-H]+, Rule of HR True"}, "num_peaks": "60", "compound_name": "Fenarimol", "retention_time": 6.876775, "precursor_mz": 331.0412, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[129.01041, 62692.0], [138.99483, 4713270.0], [139.00581, 348352.0], [140.02657, 87193.0], [149.01559, 101793.0], [156.06877, 160067.0], [157.07619, 145321.0], [160.97346, 447898.0], [161.97681, 363570.0], [164.0265, 120667.0], [165.07053, 109460.0], [178.07843, 118150.0], [183.0555, 74353.0], [184.06332, 56066.0], [185.07138, 63091.0], [189.07033, 2498508.0], [192.02161, 92048.0], [192.04518, 47251.0], [199.0313, 150848.0], [200.03886, 96007.0], [203.07297, 92058.0], [204.08092, 678200.0], [205.06487, 253030.0], [205.08929, 197254.0], [206.07339, 64967.0], [212.03918, 81877.0], [216.08105, 187436.0], [217.06558, 157687.0], [219.0323, 135275.0], [220.0406, 48463.0], [223.03162, 1274143.0], [224.03886, 340107.0], [225.04663, 54849.0], [231.0923, 53552.0], [232.07594, 380360.0], [232.09967, 52199.0], [232.99239, 244669.0], [233.08405, 997290.0], [235.00783, 124586.0], [238.04195, 729158.0], [240.05751, 690775.0], [241.04176, 517674.0], [241.06586, 115853.0], [242.08463, 143951.0], [243.09258, 198185.0], [250.04214, 378960.0], [251.0031, 434485.0], [251.02657, 76166.0], [251.05006, 585923.0], [252.03401, 1565574.0], [259.00827, 2379846.0], [259.08661, 47950.0], [266.03717, 318342.0], [267.04504, 216878.0], [267.06848, 215642.0], [268.05276, 3869425.0], [276.03445, 91579.0], [277.0527, 143152.0], [278.06161, 515869.0], [279.06857, 114232.0]]}, {"scannumber": "3202", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H17N4Cl", "inchikey": "RQDJADAKIFFEKQ-IBGZPJMESA-N", "smiles": "N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060378, Mass diff 0 (1.69 ppm), SMILES N#CC(C=1C=CC=CC1)(C)CN, Annotation [C10H12N2-5H]+, Rule of HR True", "163.0309": "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"}, "num_peaks": "9", "compound_name": "Fenbuconazole", "retention_time": 7.045859, "precursor_mz": 337.1223, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 491858.0], [91.05441, 1708709.0], [103.05439, 763259.0], [125.01532, 31583906.0], [128.062, 614101.0], [129.07021, 1018109.0], [139.0309, 716816.0], [155.06064, 335216.0], [163.0309, 736285.0]]}, {"scannumber": "3422", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H8N5OCl2F", "inchikey": "IJJVMEJXYNJXOJ-UHFFFAOYSA-N", "smiles": "Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"108.02471": "Theoretical m/z 108.0244, Mass diff 0 (2.87 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-3H]+, Rule of HR True", "123.99523": "Theoretical m/z 123.994851, Mass diff 0 (3.05 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "126.03514": "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO", "158.97679": "Theoretical m/z 158.976831, Mass diff -0.001 (0 ppm), Formula C7H5Cl2", "163.03033": "Theoretical m/z 163.030216, Mass diff 0 (0.7 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC12, Annotation [C8H5FN2O-H]+, Rule of HR True", "181.04097": "Theoretical m/z 181.040188, Mass diff -0.001 (0 ppm), Formula C11H5N2O", "243.01224": "Theoretical m/z 243.012529, Mass diff 0 (0 ppm), Formula C13H5ClFN2", "244.01985": "Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO", "251.97818": "Theoretical m/z 251.978308, Mass diff 0 (0 ppm), Formula C12H5Cl2FN", "272.01474": "Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3, Annotation [C14H8ClFN2O-2H]+, Rule of HR False", "278.98978": "Theoretical m/z 278.988672, Mass diff 0.001 (3.97 ppm), SMILES FC1=CC=C(N=CNC2=CC=C(Cl)C=C2Cl)C=C1, Annotation [C13H9Cl2FN2-3H]+, Rule of HR True", "279.97287": "Theoretical m/z 279.97268, Mass diff 0 (0.68 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1Cl)C=2C=CC=C(F)C2, Annotation [C13H8Cl2FNO-3H]+, Rule of HR True", "306.98392": "Theoretical m/z 306.98357, Mass diff 0 (1.14 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3Cl, Annotation [C14H7Cl2FN2O-H]+, Rule of HR True", "313.02911": "Theoretical m/z 313.02868, Mass diff 0 (1.37 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3, Annotation [C15H10ClFN4O-3H]+, Rule of HR True", "331.97888": "Theoretical m/z 331.978825, Mass diff 0 (0.16 ppm), SMILES O=C(C=1C=CC=C(F)C1)N(C2=CC=C(Cl)C=C2Cl)CNC=N, Annotation [C15H12Cl2FN3O-7H]+, Rule of HR True", "349.00613": "Theoretical m/z 349.005359, Mass diff 0.001 (2.21 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3Cl, Annotation [C15H9Cl2FN4O-H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Fluquinconazole", "retention_time": 7.093534, "precursor_mz": 376.0173, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[108.02471, 848273.0], [123.99523, 983397.0], [126.03514, 85852.0], [158.97679, 294325.0], [163.03033, 1264696.0], [181.04097, 120423.0], [195.05714, 105799.0], [243.01224, 134077.0], [244.01985, 783328.0], [251.97818, 94741.0], [272.01474, 3792436.0], [278.98978, 1325774.0], [279.97287, 100928.0], [287.02576, 171499.0], [306.98392, 7738432.0], [313.02911, 148350.0], [314.03632, 96754.0], [324.99539, 291864.0], [331.97888, 91552.0], [339.01056, 449848.0], [349.00613, 731296.0], [349.98984, 271485.0]]}, {"scannumber": "1408", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H13N3OF2", "inchikey": "JWUCHKBSVLQQCO-INIZCTEOSA-N", "smiles": "Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"109.04492": "Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True", "113.03991": "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO", "123.02419": "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC=1C=CC=CC1CO, Annotation [C7H7FO-3H]+, Rule of HR True", "137.03973": "Theoretical m/z 137.039728, Mass diff 0 (0.02 ppm), SMILES FC=1C=CC=CC1C(O)C, Annotation [C8H9FO-3H]+, Rule of HR True", "165.06996": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "194.05283": "Theoretical m/z 194.052629, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-6H]+, Rule of HR False", "195.06081": "Theoretical m/z 195.060454, Mass diff 0 (1.82 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-5H]+, Rule of HR True", "215.0668": "Theoretical m/z 215.06669, Mass diff 0 (0.51 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2F)C, Annotation [C14H12F2-3H]+, Rule of HR True"}, "num_peaks": "11", "compound_name": "Flutriafol", "retention_time": 5.240544, "precursor_mz": 302.1111, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[109.04492, 5549990.0], [113.03991, 603136.0], [123.02199, 197823.0], [123.02419, 14667272.0], [123.03517, 2231147.0], [137.03973, 187845.0], [165.06996, 216662.0], [194.05283, 196543.0], [195.06081, 577107.0], [214.05884, 311976.0], [215.0668, 353163.0]]}, {"scannumber": "1202", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H8N2O", "inchikey": "UYJUZNLFJAWNEZ-UHFFFAOYSA-N", "smiles": "c1coc(c1)c1nc2c([nH]1)cccc2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "118.05279": "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False", "119.06059": "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2+H]+, Rule of HR True", "128.04956": "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True", "129.04501": "Theoretical m/z 129.044717, Mass diff 0 (2.27 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-3H]+, Rule of HR True", "129.05762": "Theoretical m/z 129.057303, Mass diff 0 (2.46 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-2H]+, Rule of HR False", "130.06528": "Theoretical m/z 130.065128, Mass diff 0 (1.17 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-H]+, Rule of HR True", "131.06062": "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True", "143.06068": "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060373, Mass diff 0 (1.72 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-3H]+, Rule of HR True", "156.06877": "Theoretical m/z 156.068198, Mass diff 0.001 (3.67 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-2H]+, Rule of HR False", "157.07619": "Theoretical m/z 157.076023, Mass diff 0 (1.06 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-H]+, Rule of HR True", "185.0714": "Theoretical m/z 185.070936, Mass diff 0 (2.51 ppm), SMILES N=1C=2C=CC=CC2NC1C=3OC=CC3, Annotation [C11H8N2O+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Fuberidazole", "retention_time": 2.456748, "precursor_mz": 185.0715, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 2714348.0], [103.05439, 924742.0], [118.05279, 1356359.0], [119.06059, 1561269.0], [128.04956, 416024.0], [129.04501, 934098.0], [129.05762, 1711080.0], [130.06528, 5627980.0], [131.06062, 2006719.0], [142.05298, 1703655.0], [143.06068, 769483.0], [155.06064, 2222038.0], [156.06877, 35950644.0], [157.07619, 39653584.0], [185.0714, 6790632.0]]}, {"scannumber": "1619", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H18N3OCl", "inchikey": "UFNOUKDBUJZYDE-UHFFFAOYSA-N", "smiles": "CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"}, "num_peaks": "4", "compound_name": "Cyproconazole_1", "retention_time": 6.138374, "precursor_mz": 292.122, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 111896.0], [125.01532, 6537308.0], [138.99483, 329090.0], [139.00581, 166501.0]]}, {"scannumber": "1786", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H18N3OCl", "inchikey": "UFNOUKDBUJZYDE-UHFFFAOYSA-N", "smiles": "CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"}, "num_peaks": "4", "compound_name": "Cyproconazole_2", "retention_time": 6.36811, "precursor_mz": 292.1225, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 144933.0], [125.01532, 8553550.0], [138.99483, 403028.0], [139.00581, 198856.0]]}, {"scannumber": "2657", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H19N3OCl2", "inchikey": "URDNHJIVMYZFRT-UHFFFAOYSA-N", "smiles": "Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"122.99965": "Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.9556": "Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "174.97104": "Theoretical m/z 174.971745, Mass diff 0 (0 ppm), Formula C7H5Cl2O", "186.97108": "Theoretical m/z 186.971745, Mass diff 0 (0 ppm), Formula C8H5Cl2O", "199.00793": "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"}, "num_peaks": "11", "compound_name": "Diclobutrazol", "retention_time": 6.830443, "precursor_mz": 328.0983, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[122.99965, 485826.0], [125.01532, 529574.0], [137.01562, 496542.0], [158.97626, 45675696.0], [164.03891, 599051.0], [172.9556, 1689517.0], [172.99223, 1044544.0], [174.97104, 486149.0], [186.97108, 498843.0], [190.96622, 746907.0], [199.00793, 579087.0]]}, {"scannumber": "4342", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H17N3O3Cl2", "inchikey": "BQYJATMQXGBDHF-UHFFFAOYSA-N", "smiles": "CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "139.00626": "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2", "141.01048": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "153.07042": "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9", "181.06517": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "187.03149": "Theoretical m/z 187.031453, Mass diff -0.001 (0 ppm), Formula C12H8Cl", "215.02702": "Theoretical m/z 215.026368, Mass diff -0.001 (0 ppm), Formula C13H8ClO", "216.03418": "Theoretical m/z 216.03468, Mass diff 0 (0 ppm), Formula C10H12Cl2N", "223.00838": "Theoretical m/z 223.008131, Mass diff -0.001 (0 ppm), Formula C12H9Cl2", "251.0031": "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C)C=C1, Annotation [C13H10Cl2O-H]+, Rule of HR True", "264.98291": "Theoretical m/z 264.981775, Mass diff 0.001 (4.28 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)CO)C=C1, Annotation [C13H10Cl2O2-3H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Difenoconazole", "retention_time": 7.351549, "precursor_mz": 406.0727, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[129.07021, 341601.0], [139.00626, 338485.0], [141.01048, 334473.0], [152.06247, 924840.0], [153.07042, 500230.0], [181.06517, 598188.0], [187.03149, 1315167.0], [188.03915, 3752594.0], [215.02702, 454036.0], [216.03418, 363614.0], [223.00838, 2665156.0], [251.0031, 32513990.0], [264.98291, 3756956.0]]}, {"scannumber": "3119", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17N3OCl2", "inchikey": "FBOUIAKEJMZPQG-CQSZACIVSA-N", "smiles": "Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"87.0807": "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=1C=NN(C1)C(=C)C, Annotation [C5H7N3+H]+, Rule of HR True", "123.00002": "Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.08594": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "148.08749": "Theoretical m/z 148.086923, Mass diff 0.001 (3.83 ppm), SMILES N=1C=NN(C1)C(=C)CC(C)C, Annotation [C8H13N3-3H]+, Rule of HR True", "153.07042": "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9", "158.97679": "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "165.01022": "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO", "166.0183": "Theoretical m/z 166.01903, Mass diff 0 (0 ppm), Formula C6H10Cl2N", "169.10155": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "170.97658": "Theoretical m/z 170.976276, Mass diff 0 (1.78 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2-H]+, Rule of HR True", "172.95621": "Theoretical m/z 172.956095, Mass diff -0.001 (0 ppm), Formula C7H3Cl2O", "172.96719": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "172.99223": "Theoretical m/z 172.991926, Mass diff 0 (1.76 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2+H]+, Rule of HR True", "175.0313": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "179.02609": "Theoretical m/z 179.026368, Mass diff 0 (0 ppm), Formula C10H8ClO", "180.03384": "Theoretical m/z 180.03468, Mass diff 0 (0 ppm), Formula C7H12Cl2N", "182.07175": "Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3", "182.97643": "Theoretical m/z 182.976281, Mass diff 0 (0.81 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-3H]+, Rule of HR True", "184.99236": "Theoretical m/z 184.991932, Mass diff 0 (2.32 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-H]+, Rule of HR True", "185.98766": "Theoretical m/z 185.987186, Mass diff 0 (2.55 ppm), SMILES ClC1=CC=C(C=CN)C(Cl)=C1, Annotation [C8H7Cl2N-H]+, Rule of HR True", "189.0215": "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2", "189.04662": "Theoretical m/z 189.047103, Mass diff 0 (0 ppm), Formula C12H10Cl", "190.02985": "Theoretical m/z 190.029289, Mass diff -0.001 (0 ppm), Formula C13H4NO", "191.02502": "Theoretical m/z 191.024538, Mass diff -0.001 (0 ppm), Formula C12H3N2O", "193.04185": "Theoretical m/z 193.042018, Mass diff 0 (0 ppm), Formula C11H10ClO", "196.99208": "Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2", "203.03725": "Theoretical m/z 203.037601, Mass diff 0 (0 ppm), Formula C11H8ClN2", "203.06287": "Theoretical m/z 203.062209, Mass diff 0.001 (3.25 ppm), SMILES ClC=1C=CC=CC1C=CCC(C)(C)C, Annotation [C13H17Cl-5H]+, Rule of HR True", "205.01678": "Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O", "207.0574": "Theoretical m/z 207.057668, Mass diff 0 (0 ppm), Formula C12H12ClO", "216.03247": "Theoretical m/z 216.032297, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-3H]+, Rule of HR True", "217.0407": "Theoretical m/z 217.040122, Mass diff 0.001 (2.67 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-2H]+, Rule of HR False", "230.04839": "Theoretical m/z 230.0485, Mass diff 0 (0 ppm), Formula C12H9ClN3", "234.04297": "Theoretical m/z 234.042865, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)CO, Annotation [C11H10ClN3O-H]+, Rule of HR True", "240.0096": "Theoretical m/z 240.008985, Mass diff 0.001 (2.56 ppm), SMILES ClC1=CC=C(C=CN2N=CN=C2)C(Cl)=C1, Annotation [C10H7Cl2N3+H]+, Rule of HR True", "252.00932": "Theoretical m/z 252.008976, Mass diff 0 (1.37 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)C)C(Cl)=C1, Annotation [C11H9Cl2N3-H]+, Rule of HR True", "264.0097": "Theoretical m/z 264.009528, Mass diff -0.001 (0 ppm), Formula C12H8Cl2N3", "270.01987": "Theoretical m/z 270.019545, Mass diff 0 (1.21 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CO)C(Cl)=C1, Annotation [C11H9Cl2N3O+H]+, Rule of HR True", "278.02554": "Theoretical m/z 278.024621, Mass diff 0.001 (3.3 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CCC)C(Cl)=C1, Annotation [C13H13Cl2N3-3H]+, Rule of HR True"}, "num_peaks": "52", "compound_name": "Diniconazole", "retention_time": 6.999194, "precursor_mz": 326.0832, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.0807, 115189.0], [110.0716, 52760.0], [123.00002, 65949.0], [136.00755, 116731.0], [137.01562, 125799.0], [141.07028, 87788.0], [143.08594, 53581.0], [145.0649, 52799.0], [148.08749, 54447.0], [150.02344, 61653.0], [153.07042, 57255.0], [154.07816, 75541.0], [158.97679, 4013011.0], [162.0233, 223821.0], [164.03891, 43958.0], [165.01022, 141964.0], [166.0183, 79777.0], [169.10155, 324107.0], [170.97658, 348553.0], [172.95621, 929271.0], [172.96719, 160833.0], [172.99223, 196389.0], [175.0313, 83110.0], [176.03931, 389366.0], [179.02609, 125863.0], [180.03384, 98155.0], [182.07175, 55824.0], [182.97643, 126111.0], [184.99236, 46623.0], [185.98766, 43685.0], [189.0215, 81465.0], [189.04662, 463062.0], [190.02985, 105876.0], [191.02502, 124599.0], [193.04185, 237565.0], [196.99208, 133380.0], [203.03725, 47288.0], [203.06287, 40626.0], [204.07076, 337511.0], [205.01678, 42726.0], [207.0574, 131489.0], [209.9998, 62865.0], [216.03247, 187324.0], [217.0407, 287524.0], [224.01547, 69804.0], [230.04839, 54464.0], [234.04297, 67828.0], [240.0096, 86885.0], [252.00932, 126391.0], [264.0097, 43206.0], [270.01987, 48934.0], [278.02554, 102202.0]]}, {"scannumber": "3124", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H13N3OClF", "inchikey": "ZMYFCFLJBGAQRS-IAGOWNOFSA-N", "smiles": "Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05464": "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "101.03878": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.01572": "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "113.04023": "Theoretical m/z 113.040268, Mass diff -0.001 (0 ppm), Formula C6H6FO", "119.04978": "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O", "121.04521": "Theoretical m/z 121.044809, Mass diff 0 (3.32 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True", "123.02455": "Theoretical m/z 123.024072, Mass diff 0 (3.89 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True", "129.04501": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "141.01048": "Theoretical m/z 141.010166, Mass diff 0 (2.23 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Epoxiconazole", "retention_time": 6.999194, "precursor_mz": 330.0806, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05464, 783917.0], [101.03878, 454726.0], [113.01572, 623551.0], [113.04023, 604178.0], [119.04978, 1591248.0], [121.04307, 362239.0], [121.04521, 27069946.0], [123.02455, 5942544.0], [123.03517, 2030362.0], [129.04501, 7068444.0], [138.99483, 468356.0], [141.01048, 1219612.0]]}, {"scannumber": "2581", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H15N3O2Cl2", "inchikey": "DWRKFAJEBUWTQM-UHFFFAOYSA-N", "smiles": "CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"122.99965": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.01532": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.9556": "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "174.97166": "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True", "190.96622": "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True", "199.00793": "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"}, "num_peaks": "10", "compound_name": "Etaconazole", "retention_time": 6.802904, "precursor_mz": 328.0626, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[122.99965, 480348.0], [125.01532, 599928.0], [137.01562, 455760.0], [158.97626, 39434140.0], [164.03891, 610435.0], [172.9556, 1469728.0], [172.99223, 970218.0], [174.97166, 597883.0], [190.96622, 527039.0], [199.00793, 567443.0]]}, {"scannumber": "1043", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H19N3O", "inchikey": "BBXXLROWFHWFQY-UHFFFAOYSA-N", "smiles": "CCCCc1c(O)nc(=NCC)[nH]c1C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"93.07027": "Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True", "95.06072": "Theoretical m/z 95.060375, Mass diff 0 (3.63 ppm), SMILES N1=CC=C(NC1)C, Annotation [C5H8N2-H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True", "96.0446": "Theoretical m/z 96.044389, Mass diff 0 (2.2 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True", "97.03999": "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True", "98.06031": "Theoretical m/z 98.060039, Mass diff 0 (2.76 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-H]+, Rule of HR True", "105.07019": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.07314": "Theoretical m/z 107.072949, Mass diff 0 (1.79 ppm), SMILES N=CC(=C)CCCC, Annotation [C7H13N-4H]+, Rule of HR False", "109.0761": "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True", "110.06044": "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES N=C(O)C(=CC)CC, Annotation [C6H11NO-3H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=C1N=CC=C(N1)C, Annotation [C5H7N3+H]+, Rule of HR True", "110.09671": "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True", "112.11221": "Theoretical m/z 112.112072, Mass diff 0 (1.23 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-H]+, Rule of HR True", "114.06642": "Theoretical m/z 114.066188, Mass diff 0 (2.03 ppm), SMILES OC=NC(=NCC)N, Annotation [C4H9N3O-H]+, Rule of HR True", "120.081": "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True", "122.07138": "Theoretical m/z 122.07127, Mass diff 0 (0.9 ppm), SMILES N1=CC=C(NC1=NC)C, Annotation [C6H9N3-H]+, Rule of HR True", "122.09672": "Theoretical m/z 122.096422, Mass diff 0 (2.44 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=NCNC(=C1C)C, Annotation [C6H10N2O-3H]+, Rule of HR True", "138.06627": "Theoretical m/z 138.066181, Mass diff 0 (0.65 ppm), SMILES OC1=NC(=NC)NC(=C1)C, Annotation [C6H9N3O-H]+, Rule of HR True", "140.10709": "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True", "150.10286": "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N=C1N=CC(=CN1)CCCC, Annotation [C8H13N3-H]+, Rule of HR True", "152.08211": "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True", "165.10242": "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES N=CN=C(O)C(=CC)CCCC, Annotation [C9H16N2O-3H]+, Rule of HR True", "166.09755": "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES N=C1N=C(O)C(=CN1)CCCC, Annotation [C8H13N3O-H]+, Rule of HR True", "182.12912": "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True", "193.13402": "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True", "210.15997": "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True"}, "num_peaks": "32", "compound_name": "Ethirimol", "retention_time": 2.246086, "precursor_mz": 210.1608, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[93.07027, 325229.0], [95.06072, 869968.0], [95.08585, 891568.0], [96.0446, 781962.0], [97.03999, 1008744.0], [98.06031, 16588468.0], [105.07019, 215544.0], [107.07314, 1858556.0], [109.0761, 345145.0], [110.06044, 242964.0], [110.0716, 341679.0], [110.09671, 170712.0], [111.07922, 353713.0], [112.11221, 261603.0], [114.06642, 269861.0], [120.081, 391118.0], [122.07138, 761007.0], [122.08405, 230087.0], [122.09672, 693029.0], [123.05569, 456004.0], [124.06344, 347297.0], [138.06627, 3057256.0], [139.07446, 2046408.0], [140.10709, 14705233.0], [150.10286, 1256237.0], [152.08211, 570565.0], [165.10242, 2897067.0], [166.09755, 407251.0], [167.10577, 1091732.0], [182.12912, 2661313.0], [193.13402, 1554662.0], [210.15997, 2414378.0]]}, {"scannumber": "2543", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H17N3OCl2", "inchikey": "STMIIPIFODONDC-AWEZNQCLSA-N", "smiles": "CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"115.05463": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "123.00002": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.0157": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "129.01041": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "139.00626": "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2", "146.97656": "Theoretical m/z 146.976286, Mass diff 0 (1.87 ppm), SMILES ClC1=CC=CC(Cl)=C1, Annotation [C6H4Cl2+H]+, Rule of HR True", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "153.01047": "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO", "158.97679": "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "170.97658": "Theoretical m/z 170.976281, Mass diff 0 (1.75 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-3H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "174.97166": "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True", "184.99236": "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True", "188.98734": "Theoretical m/z 188.98685, Mass diff 0 (2.59 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Hexaconazole", "retention_time": 6.793731, "precursor_mz": 314.0833, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[115.05463, 149487.0], [123.00002, 104704.0], [125.0157, 1580755.0], [129.01041, 156034.0], [136.00755, 162737.0], [139.00626, 458884.0], [146.97656, 554008.0], [149.01559, 424582.0], [150.02344, 1003022.0], [153.01047, 351412.0], [158.97679, 7629371.0], [170.97658, 545468.0], [172.99223, 112377.0], [174.97166, 740773.0], [184.99236, 690533.0], [188.98734, 151249.0]]}, {"scannumber": "3476", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H24N3OCl", "inchikey": "QTYCMDBMOLSEAM-UHFFFAOYSA-N", "smiles": "CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True", "109.10148": "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True", "115.05463": "Theoretical m/z 115.054229, Mass diff 0 (3.49 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True", "116.06245": "Theoretical m/z 116.062054, Mass diff 0 (3.41 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False", "139.03134": "Theoretical m/z 139.030903, Mass diff 0 (3.15 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "149.01559": "Theoretical m/z 149.015258, Mass diff 0 (2.23 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-5H]+, Rule of HR True", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "163.0309": "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True", "177.04655": "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CCCCC, Annotation [C11H15Cl-5H]+, Rule of HR True", "191.06258": "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)CC2CCCC2, Annotation [C12H15Cl-3H]+, Rule of HR True"}, "num_peaks": "18", "compound_name": "Ipconazole", "retention_time": 7.112235, "precursor_mz": 334.1694, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 79221.0], [95.08585, 152078.0], [109.10148, 351087.0], [115.05463, 110112.0], [116.06245, 125067.0], [125.01532, 7756546.0], [128.06239, 168573.0], [130.078, 83461.0], [139.03134, 219182.0], [142.07797, 176298.0], [149.01559, 120448.0], [151.03107, 544953.0], [155.06064, 99629.0], [156.09335, 164234.0], [163.0309, 672001.0], [165.04663, 173374.0], [177.04655, 269267.0], [191.06258, 291856.0]]}, {"scannumber": "3161", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H22N3OCl", "inchikey": "XWPZUHJBOLQNMN-UHFFFAOYSA-N", "smiles": "OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.08585": "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True", "107.08563": "Theoretical m/z 107.085525, Mass diff 0 (0.98 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-5H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "163.0309": "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True", "177.04655": "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC(C)CC, Annotation [C11H15Cl-5H]+, Rule of HR True", "191.06258": "Theoretical m/z 191.062209, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CCCCCC, Annotation [C12H17Cl-5H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Metconazole", "retention_time": 7.017605, "precursor_mz": 320.1538, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.08585, 468079.0], [107.08563, 155599.0], [125.01532, 7873925.0], [128.06239, 109318.0], [139.0309, 414801.0], [141.07028, 83342.0], [142.07797, 413140.0], [151.03107, 437268.0], [156.09335, 90865.0], [163.0309, 398692.0], [165.04663, 82686.0], [177.04655, 645875.0], [191.06258, 194319.0]]}, {"scannumber": "1883", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12N2OClF", "inchikey": "SAPGTCDSBGMXCD-KRWDZBQOSA-N", "smiles": "Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"113.03991": "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO", "123.02419": "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True", "123.03554": "Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2", "128.04956": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "129.01041": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "133.0451": "Theoretical m/z 133.044809, Mass diff 0 (2.19 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "140.02657": "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN", "146.06032": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "148.05606": "Theoretical m/z 148.055703, Mass diff 0 (2.41 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "156.06824": "Theoretical m/z 156.068748, Mass diff 0 (0 ppm), Formula C10H8N2", "157.07619": "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2", "164.0265": "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True", "175.06673": "Theoretical m/z 175.066598, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True", "176.05058": "Theoretical m/z 176.050622, Mass diff 0 (0.24 ppm), SMILES FC1=CC=C(C=C1)C(O)C(=C)C=N, Annotation [C10H10FNO-3H]+, Rule of HR True", "177.06996": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "183.0555": "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True", "183.06081": "Theoretical m/z 183.060449, Mass diff 0 (1.97 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2, Annotation [C13H11F-3H]+, Rule of HR True", "197.07671": "Theoretical m/z 197.076104, Mass diff 0.001 (3.07 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)C, Annotation [C14H13F-3H]+, Rule of HR True", "203.0621": "Theoretical m/z 203.061512, Mass diff 0.001 (2.9 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=NC=NC2, Annotation [C11H9FN2O-H]+, Rule of HR True", "204.08092": "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N", "205.06487": "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O", "207.06059": "Theoretical m/z 207.060454, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-5H]+, Rule of HR True", "209.07669": "Theoretical m/z 209.076104, Mass diff 0.001 (2.8 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-3H]+, Rule of HR True", "217.0218": "Theoretical m/z 217.021478, Mass diff 0 (1.48 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True", "219.03754": "Theoretical m/z 219.037128, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-H]+, Rule of HR True", "222.07198": "Theoretical m/z 222.071349, Mass diff 0.001 (2.84 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True", "223.03162": "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True", "224.08748": "Theoretical m/z 224.086999, Mass diff 0 (2.15 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-3H]+, Rule of HR True", "225.07111": "Theoretical m/z 225.071023, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13FO-3H]+, Rule of HR True", "231.03761": "Theoretical m/z 231.037134, Mass diff 0 (2.06 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)C, Annotation [C14H12ClF-3H]+, Rule of HR True", "232.07594": "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO", "234.07179": "Theoretical m/z 234.071349, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FN-5H]+, Rule of HR True", "235.032": "Theoretical m/z 235.032047, Mass diff 0 (0.2 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True", "235.05521": "Theoretical m/z 235.055918, Mass diff 0 (0 ppm), Formula C16H8FO", "236.06332": "Theoretical m/z 236.063188, Mass diff 0 (0.56 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15FO-6H]+, Rule of HR False", "243.03766": "Theoretical m/z 243.037134, Mass diff 0.001 (2.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12ClF-3H]+, Rule of HR True", "250.06654": "Theoretical m/z 250.066268, Mass diff 0 (1.09 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-5H]+, Rule of HR True", "251.07462": "Theoretical m/z 251.074093, Mass diff 0.001 (2.1 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-4H]+, Rule of HR False", "251.0981": "Theoretical m/z 251.097909, Mass diff 0 (0.76 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15FN2-3H]+, Rule of HR True", "252.08234": "Theoretical m/z 252.081918, Mass diff 0 (1.67 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-3H]+, Rule of HR True", "260.06421": "Theoretical m/z 260.063678, Mass diff 0.001 (2.04 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13ClFN-H]+, Rule of HR True", "261.08243": "Theoretical m/z 261.082239, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-3H]+, Rule of HR True", "263.09796": "Theoretical m/z 263.097889, Mass diff 0 (0.27 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-H]+, Rule of HR True", "270.04846": "Theoretical m/z 270.048028, Mass diff 0 (1.6 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2Cl, Annotation [C16H13ClFN-3H]+, Rule of HR True"}, "num_peaks": "59", "compound_name": "Nuarimol", "retention_time": 6.452959, "precursor_mz": 315.0705, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[113.03991, 15277.0], [123.02419, 689099.0], [123.03554, 68936.0], [128.04956, 14564.0], [129.01041, 14843.0], [133.0451, 22041.0], [138.99483, 1332636.0], [139.00581, 94456.0], [140.02657, 19300.0], [146.06032, 14189.0], [148.05606, 39683.0], [149.01559, 14981.0], [155.06064, 19858.0], [156.06824, 55221.0], [157.07619, 36997.0], [164.0265, 18608.0], [175.06673, 21221.0], [176.05058, 19072.0], [177.06996, 49682.0], [183.0555, 30209.0], [183.06081, 88118.0], [184.06332, 19768.0], [184.06868, 59202.0], [196.06854, 97299.0], [197.07671, 61139.0], [203.0621, 35166.0], [204.06998, 19803.0], [204.08092, 49291.0], [205.06487, 29754.0], [207.06059, 882384.0], [208.0686, 634275.0], [209.07669, 25592.0], [217.0218, 165488.0], [219.03754, 41019.0], [222.07198, 384808.0], [223.03162, 30017.0], [223.0799, 43854.0], [224.08748, 416242.0], [225.07111, 247098.0], [225.09467, 22048.0], [231.03761, 14704.0], [232.07594, 99246.0], [234.07179, 197210.0], [235.032, 192527.0], [235.05521, 28642.0], [235.07939, 264307.0], [236.06332, 486776.0], [242.08463, 14147.0], [243.03766, 1030291.0], [250.06654, 105369.0], [251.07462, 143926.0], [251.0981, 73184.0], [252.08234, 1413294.0], [260.06421, 35847.0], [261.08243, 111553.0], [262.0907, 121243.0], [263.09796, 32958.0], [269.04013, 16405.0], [270.04846, 16960.0]]}, {"scannumber": "1764", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H20N3OCl", "inchikey": "RMOGWMIKYWRTKW-UONOGXRCSA-N", "smiles": "OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"87.0807": "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True", "89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "102.04659": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "113.0154": "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06211": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "137.01562": "Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-3H]+, Rule of HR True", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "141.01048": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.047103, Mass diff 0 (0 ppm), Formula C10H10Cl"}, "num_peaks": "22", "compound_name": "Paclobutrazol", "retention_time": 6.358851, "precursor_mz": 294.1362, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.0807, 394679.0], [89.03882, 144548.0], [91.05441, 100589.0], [95.04928, 72012.0], [102.04659, 60868.0], [103.05439, 512214.0], [113.0154, 191248.0], [115.0543, 61507.0], [116.06211, 61856.0], [125.01532, 6037114.0], [126.01882, 85997.0], [127.01254, 4019573.0], [129.07021, 226797.0], [130.078, 602958.0], [137.01562, 331896.0], [139.0309, 780894.0], [140.99162, 137268.0], [141.00285, 65567.0], [141.01048, 108664.0], [151.03107, 202825.0], [165.04663, 986782.0], [173.50876, 86407.0]]}, {"scannumber": "2459", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H15N3Cl2", "inchikey": "WKBPZYKAUNRMKP-JTQLQIEISA-N", "smiles": "CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"102.04659": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "122.99965": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Penconazole", "retention_time": 6.747501, "precursor_mz": 284.0724, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[102.04659, 746383.0], [122.99965, 1405085.0], [137.01562, 2859486.0], [158.97626, 62049868.0], [172.99223, 3885430.0]]}, {"scannumber": "3131", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17N3O2Cl2", "inchikey": "STJLVHWMYQXCPB-UHFFFAOYSA-N", "smiles": "CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"122.99965": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.9556": "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True", "186.97108": "Theoretical m/z 186.9712, Mass diff 0 (0.64 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-3H]+, Rule of HR True", "190.96622": "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Propiconazole", "retention_time": 6.999194, "precursor_mz": 342.0777, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[122.99965, 303053.0], [158.97626, 24240670.0], [172.9556, 1323126.0], [186.97108, 391981.0], [190.96622, 431621.0]]}, {"scannumber": "2993", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H22N3OCl", "inchikey": "PXMNMQRDXWABCY-INIZCTEOSA-N", "smiles": "Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06211": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "143.06068": "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2", "144.09352": "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True", "179.0621": "Theoretical m/z 179.062753, Mass diff 0 (0 ppm), Formula C11H12Cl"}, "num_peaks": "15", "compound_name": "Tebuconazole", "retention_time": 6.933391, "precursor_mz": 308.1532, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 78455.0], [103.05439, 150981.0], [115.0543, 806550.0], [116.06211, 1104744.0], [125.01532, 7312966.0], [129.07021, 192428.0], [130.078, 394675.0], [133.06488, 89665.0], [137.01562, 81241.0], [139.0309, 552019.0], [143.06068, 143813.0], [144.09352, 109186.0], [151.03107, 2225088.0], [165.04663, 474739.0], [179.0621, 93619.0]]}, {"scannumber": "1845", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H11N3OCl2F4", "inchikey": "LQDARGUHUSPFNL-QMMMGPOBSA-N", "smiles": "Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"115.05463": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "150.02344": "Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3", "158.97679": "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "176.96693": "Theoretical m/z 176.967409, Mass diff 0 (0 ppm), Formula C7H4Cl2F", "184.99236": "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Tetraconazole", "retention_time": 6.434036, "precursor_mz": 372.0302, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[115.05463, 210733.0], [149.01559, 493803.0], [150.02344, 1143618.0], [158.97679, 15780315.0], [176.96693, 301907.0], [184.99236, 249943.0]]}, {"scannumber": "2640", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H15N3OClF3", "inchikey": "HSMVPDGQOIQYSR-UHFFFAOYSA-N", "smiles": "CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"278.05542": "Theoretical m/z 278.055408, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=CCOCCC, Annotation [C12H13ClF3NO-H]+, Rule of HR True", "346.09351": "Theoretical m/z 346.092848, Mass diff 0.001 (1.91 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=C(N2C=NC=C2)COCCC, Annotation [C15H15ClF3N3O+H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Triflumizole", "retention_time": 6.821252, "precursor_mz": 346.094, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[278.05542, 29552484.0], [346.09351, 955540.0]]}, {"scannumber": "2549", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H20N3OCl", "inchikey": "PPDBOQMNKNNODG-QGZVFWFLSA-N", "smiles": "OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05464": "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04953": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "95.08585": "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "105.07019": "Theoretical m/z 105.069876, Mass diff 0 (2.99 ppm), SMILES C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True", "109.06509": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "109.10148": "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-3H]+, Rule of HR True", "113.01572": "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "115.05463": "Theoretical m/z 115.054223, Mass diff 0 (3.53 ppm), SMILES C=1C=CC(=CC1)C=CC, Annotation [C9H10-3H]+, Rule of HR True", "123.0806": "Theoretical m/z 123.080438, Mass diff 0 (1.32 ppm), SMILES OC1C(=C)CCC1(C)C, Annotation [C8H14O-3H]+, Rule of HR True", "124.08866": "Theoretical m/z 124.088268, Mass diff 0 (3.16 ppm), SMILES OC1(C)CCCC1(C)C, Annotation [C8H16O-4H]+, Rule of HR False", "125.0157": "Theoretical m/z 125.015255, Mass diff 0 (3.56 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.062054, Mass diff 0 (2.62 ppm), SMILES C=1C=CC(=CC1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False", "138.99483": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "139.03134": "Theoretical m/z 139.030897, Mass diff 0 (3.19 ppm), SMILES ClC1=CC=C(C=C)C=C1, Annotation [C8H7Cl+H]+, Rule of HR True", "141.01048": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-3H]+, Rule of HR True", "151.03107": "Theoretical m/z 151.030903, Mass diff 0 (1.11 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-H]+, Rule of HR True", "153.06992": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06064": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "155.07307": "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N", "155.08603": "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11", "162.97058": "Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O", "163.0309": "Theoretical m/z 163.030908, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-3H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046558, Mass diff 0 (0.44 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-H]+, Rule of HR True", "165.06996": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.08606": "Theoretical m/z 167.086075, Mass diff -0.001 (0 ppm), Formula C13H11", "174.97041": "Theoretical m/z 174.969915, Mass diff -0.001 (0 ppm), Formula C8ClN2O", "175.0313": "Theoretical m/z 175.030898, Mass diff 0 (2.3 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-5H]+, Rule of HR True", "177.04655": "Theoretical m/z 177.046548, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-3H]+, Rule of HR True", "181.10179": "Theoretical m/z 181.10118, Mass diff 0.001 (3.37 ppm), SMILES C=1C=CC(=CC1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True", "189.04662": "Theoretical m/z 189.046554, Mass diff 0 (0.35 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-5H]+, Rule of HR True", "190.04179": "Theoretical m/z 190.041808, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CCN, Annotation [C11H14ClN-5H]+, Rule of HR True", "191.06258": "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-3H]+, Rule of HR True"}, "num_peaks": "59", "compound_name": "Triticonazole", "retention_time": 6.793731, "precursor_mz": 318.1369, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 57349.0], [91.05464, 43853.0], [95.04953, 68354.0], [95.08585, 78735.0], [105.04505, 52373.0], [105.07019, 44975.0], [109.06509, 75668.0], [109.10148, 51915.0], [113.01572, 53023.0], [115.05463, 68376.0], [123.0806, 45319.0], [124.08866, 67815.0], [125.0157, 4347652.0], [127.01254, 310325.0], [128.06239, 303332.0], [130.078, 46406.0], [138.99483, 44710.0], [139.03134, 105057.0], [141.0033, 76537.0], [141.01048, 71845.0], [141.07028, 162099.0], [142.07797, 64263.0], [145.0649, 84426.0], [149.01559, 164192.0], [150.97079, 108504.0], [151.01263, 78052.0], [151.03107, 81877.0], [152.0202, 168874.0], [152.06247, 59642.0], [153.06992, 138585.0], [154.07816, 168480.0], [155.00728, 52088.0], [155.06064, 174636.0], [155.07307, 63253.0], [155.08603, 105852.0], [156.09389, 497246.0], [160.97346, 52002.0], [161.97681, 59631.0], [162.0233, 93274.0], [162.97058, 1449389.0], [163.0309, 743940.0], [165.04663, 51233.0], [165.06996, 567265.0], [166.07343, 191274.0], [167.0768, 126513.0], [167.08606, 45824.0], [174.97041, 93433.0], [175.0313, 553302.0], [176.03931, 76155.0], [177.04655, 73758.0], [178.96568, 128779.0], [181.10179, 157033.0], [185.07611, 76498.0], [188.98663, 142622.0], [189.04662, 686868.0], [189.05568, 66741.0], [190.04179, 48399.0], [191.06258, 581232.0], [196.12456, 74697.0]]}, {"scannumber": "3229", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C43H69NO10", "inchikey": "KWVYSEWJJXXTEZ-GDMNSMANSA-N", "smiles": "CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.06505": "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True", "87.04429": "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True", "97.06514": "Theoretical m/z 97.064788, Mass diff 0 (3.63 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True", "99.04415": "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True", "99.08067": "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True", "101.06004": "Theoretical m/z 101.059709, Mass diff 0 (3.28 ppm), SMILES O(C)CCOCC, Annotation [C5H12O2-3H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True", "115.0755": "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True", "124.11241": "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N", "125.05997": "Theoretical m/z 125.059703, Mass diff 0 (2.13 ppm), SMILES O=C(O)CC1C=CCC1, Annotation [C7H10O2-H]+, Rule of HR True", "127.07556": "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True", "142.12299": "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True", "157.08623": "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True", "160.13321": "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True", "169.10155": "Theoretical m/z 169.10118, Mass diff 0 (2.19 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1, Annotation [C13H18-5H]+, Rule of HR True", "183.11732": "Theoretical m/z 183.11682, Mass diff 0 (2.73 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C14H20-5H]+, Rule of HR True", "211.11166": "Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C15H20O-5H]+, Rule of HR True", "213.09132": "Theoretical m/z 213.091003, Mass diff 0 (1.49 ppm), SMILES O=CC1=CC2C(C=C(C)C3CC(O)CC23)C1, Annotation [C14H18O2-5H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Spinetoram L", "retention_time": 6.970665, "precursor_mz": 760.5021, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.06505, 76410.0], [87.04429, 159491.0], [95.04928, 101292.0], [97.06514, 990457.0], [98.09655, 3217928.0], [99.04415, 293676.0], [99.08067, 604833.0], [101.06004, 88798.0], [111.04435, 94328.0], [115.0755, 369305.0], [124.11241, 164399.0], [125.05997, 306356.0], [127.07556, 185334.0], [142.12299, 6861919.0], [157.08623, 113064.0], [160.13321, 150610.0], [169.10155, 133452.0], [173.50752, 93996.0], [183.11732, 117521.0], [211.11166, 121662.0], [213.09132, 89441.0]]}, {"scannumber": "3373", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C49H75NO13", "inchikey": "GCKZANITAMOIAR-XWVCPFKXSA-N", "smiles": "CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.04928": "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True", "98.06031": "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO", "108.08107": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.10148": "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES C=CCCC(C)CC, Annotation [C8H16-3H]+, Rule of HR True", "114.0916": "Theoretical m/z 114.09134, Mass diff 0 (2.28 ppm), SMILES O(C)CC(NC)CC, Annotation [C6H15NO-3H]+, Rule of HR True", "119.08569": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.11689": "Theoretical m/z 123.11683, Mass diff 0 (0.49 ppm), SMILES C=CC(C)CC(C)CC, Annotation [C9H18-3H]+, Rule of HR True", "126.09174": "Theoretical m/z 126.091889, Mass diff 0 (0 ppm), Formula C7H12NO", "140.10709": "Theoretical m/z 140.107539, Mass diff 0 (0 ppm), Formula C8H14NO", "158.11794": "Theoretical m/z 158.117557, Mass diff 0 (2.42 ppm), SMILES O(C)C1CCOC(C)C1NC, Annotation [C8H17NO2-H]+, Rule of HR True"}, "num_peaks": "11", "compound_name": "Emamectin benzoate", "retention_time": 6.999389, "precursor_mz": 886.5328, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.04928, 292923.0], [98.06031, 268499.0], [108.08107, 688810.0], [109.10148, 229513.0], [114.0916, 233366.0], [119.08569, 201386.0], [123.11689, 375128.0], [126.09174, 1876739.0], [140.10709, 213152.0], [158.11794, 18414448.0], [173.50876, 230972.0]]}, {"scannumber": "1283", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H33NO", "inchikey": "RYAUSSKQMZRMAI-ALOPSCKCSA-N", "smiles": "CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True", "102.09142": "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True", "105.0699": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08563": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "116.10709": "Theoretical m/z 116.106993, Mass diff 0 (0.84 ppm), SMILES O1CCN(C)CC1C, Annotation [C6H13NO+H]+, Rule of HR True", "117.06997": "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-3H]+, Rule of HR True", "119.08569": "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-H]+, Rule of HR True", "130.1226": "Theoretical m/z 130.122633, Mass diff 0 (0.25 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO+H]+, Rule of HR True", "132.09351": "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False", "145.10147": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.11678": "Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True", "161.13254": "Theoretical m/z 161.13248, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True", "304.26379": "Theoretical m/z 304.263502, Mass diff 0 (0.95 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO+H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Fenpropimorph", "retention_time": 4.613603, "precursor_mz": 304.2642, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 1025363.0], [98.09655, 5764430.0], [102.09142, 427096.0], [105.0699, 3838997.0], [107.08563, 608609.0], [116.10709, 2962134.0], [117.06997, 1187727.0], [119.08569, 5923314.0], [130.1226, 4460902.0], [132.09351, 5501752.0], [145.10147, 350602.0], [147.11678, 29169826.0], [161.13254, 881881.0], [304.26379, 2555976.0]]}, {"scannumber": "4501", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H24O4Cl2", "inchikey": "DTDSAWVUFPGDMX-UHFFFAOYSA-N", "smiles": "CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"313.03952": "Theoretical m/z 313.039289, Mass diff 0 (0.74 ppm), SMILES O=C1OC2(C(O)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C15H14Cl2O3+H]+, Rule of HR True", "411.11246": "Theoretical m/z 411.11244, Mass diff 0 (0.05 ppm), SMILES O=C1OC2(C(OC(=O)C(C)(C)CC)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C21H24Cl2O4+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Spirodiclofen", "retention_time": 7.279784, "precursor_mz": 411.1127, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[313.03357, 548684.0], [313.03952, 12618725.0], [411.11246, 2380661.0]]}, {"scannumber": "2899", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C41H65NO10", "inchikey": "SRJQTHAZUNRMPR-SFGMUSMWSA-N", "smiles": "CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.06505": "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True", "97.06514": "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True", "99.04415": "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True", "99.08067": "Theoretical m/z 99.08044, Mass diff 0 (2.32 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-H]+, Rule of HR True", "101.05976": "Theoretical m/z 101.059703, Mass diff 0 (0.56 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-H]+, Rule of HR True", "113.05991": "Theoretical m/z 113.059709, Mass diff 0 (1.78 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-3H]+, Rule of HR True", "115.0755": "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-H]+, Rule of HR True", "124.11241": "Theoretical m/z 124.112075, Mass diff 0 (2.7 ppm), SMILES N(C)(C)C(CC)CCC, Annotation [C8H19N-5H]+, Rule of HR True", "125.05997": "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES O(C)C1OC(C)CCC1, Annotation [C7H14O2-5H]+, Rule of HR True", "129.09106": "Theoretical m/z 129.091007, Mass diff 0 (0.41 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-H]+, Rule of HR True", "142.12299": "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True", "145.08598": "Theoretical m/z 145.085926, Mass diff 0 (0.37 ppm), SMILES O=CC(C)COCOCC, Annotation [C7H14O3-H]+, Rule of HR True", "155.08551": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.08623": "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O=COC(CC)CCCCO, Annotation [C8H16O3-3H]+, Rule of HR True", "160.13321": "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True", "169.10155": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "183.08075": "Theoretical m/z 183.080449, Mass diff 0 (1.64 ppm), SMILES O=C(C1=CC2CC(C=CC2C1)C)CC, Annotation [C13H18O-7H]+, Rule of HR True", "197.09599": "Theoretical m/z 197.096089, Mass diff 0 (0.5 ppm), SMILES O=C(C1=CC2C(C=CC(C)C2C)C1)CC, Annotation [C14H20O-7H]+, Rule of HR True", "199.07574": "Theoretical m/z 199.075905, Mass diff 0 (0 ppm), Formula C13H11O2", "201.0916": "Theoretical m/z 201.091008, Mass diff 0.001 (2.94 ppm), SMILES O=C(OC(C)CC)CC1C=CCC1C=C, Annotation [C13H20O2-7H]+, Rule of HR True", "225.09103": "Theoretical m/z 225.091008, Mass diff 0 (0.1 ppm), SMILES O=CCC1C(=CC2CC(C=CC21)C)C(=O)CC, Annotation [C15H20O2-7H]+, Rule of HR True"}, "num_peaks": "24", "compound_name": "Spinosad", "retention_time": 6.884336, "precursor_mz": 732.4695, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.06505, 290872.0], [95.08585, 281431.0], [97.06514, 4107321.0], [98.09655, 11811636.0], [99.04415, 1980639.0], [99.08067, 1702591.0], [101.05976, 1777858.0], [113.05991, 355791.0], [115.0755, 428942.0], [124.11241, 549097.0], [125.05997, 1372437.0], [129.09106, 504378.0], [142.12299, 24420248.0], [145.08598, 799808.0], [155.08551, 1085827.0], [157.08623, 650576.0], [160.13321, 457492.0], [169.10155, 538427.0], [173.50937, 310025.0], [183.08075, 246373.0], [197.09599, 753984.0], [199.07574, 416158.0], [201.0916, 354498.0], [225.09103, 339682.0]]}, {"scannumber": "1978", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H27NO5", "inchikey": "CLSVJBIHYWPGQY-UHFFFAOYSA-N", "smiles": "CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"117.07031": "Theoretical m/z 117.069879, Mass diff 0 (3.68 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.08569": "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-H]+, Rule of HR True", "131.08598": "Theoretical m/z 131.085529, Mass diff 0 (3.44 ppm), SMILES C=CC1=CC(=CC=C1C)C, Annotation [C10H12-H]+, Rule of HR True", "143.08594": "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True", "145.06535": "Theoretical m/z 145.064798, Mass diff 0.001 (3.81 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True", "145.10147": "Theoretical m/z 145.101169, Mass diff 0 (2.07 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-H]+, Rule of HR True", "147.08087": "Theoretical m/z 147.080448, Mass diff 0 (2.87 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True", "155.08603": "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11", "157.10155": "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13", "160.11253": "Theoretical m/z 160.112074, Mass diff 0 (2.85 ppm), SMILES N=CC(=C)C1=CC(=CC=C1C)C, Annotation [C11H13N+H]+, Rule of HR True", "169.10155": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "173.06003": "Theoretical m/z 173.059701, Mass diff 0 (1.9 ppm), SMILES O=COC=CC1=CC(=CC=C1C)C, Annotation [C11H12O2-3H]+, Rule of HR True", "173.09608": "Theoretical m/z 173.09664, Mass diff 0 (0 ppm), Formula C12H13O", "183.11732": "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15", "188.10699": "Theoretical m/z 188.106993, Mass diff 0 (0.01 ppm), SMILES OC1=NCC=C1C=2C=C(C=CC2C)C, Annotation [C12H13NO+H]+, Rule of HR True", "197.13313": "Theoretical m/z 197.133026, Mass diff -0.001 (0 ppm), Formula C15H17", "207.11739": "Theoretical m/z 207.117375, Mass diff -0.001 (0 ppm), Formula C16H15", "216.10236": "Theoretical m/z 216.101902, Mass diff 0 (2.12 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True", "225.12729": "Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O", "244.13345": "Theoretical m/z 244.133213, Mass diff 0 (0.97 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True", "253.12317": "Theoretical m/z 253.122855, Mass diff -0.001 (0 ppm), Formula C17H17O2", "270.14972": "Theoretical m/z 270.148858, Mass diff 0.001 (3.19 ppm), SMILES OC1=NC(C=C1C=2C=C(C=CC2C)C)CCC(OC)C, Annotation [C17H23NO2-3H]+, Rule of HR True", "302.17508": "Theoretical m/z 302.175062, Mass diff 0 (0.06 ppm), SMILES OC1=NC2(C(O)=C1C3=CC(=CC=C3C)C)CCC(OC)CC2, Annotation [C18H23NO3+H]+, Rule of HR True"}, "num_peaks": "25", "compound_name": "Spirotetramat", "retention_time": 6.637813, "precursor_mz": 374.1972, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[117.07031, 3145654.0], [119.08569, 1788706.0], [131.08598, 559926.0], [143.08594, 1443391.0], [145.06535, 755443.0], [145.10147, 3741174.0], [147.08087, 660014.0], [155.08603, 1939864.0], [157.10155, 488130.0], [160.11253, 518572.0], [169.10155, 615151.0], [173.06003, 2045691.0], [173.09608, 1047769.0], [182.10933, 614118.0], [183.11732, 922964.0], [188.10699, 1101991.0], [192.09375, 469162.0], [197.13313, 1231311.0], [207.11739, 667038.0], [216.10236, 45921764.0], [225.12729, 615992.0], [244.13345, 5845476.0], [253.12317, 483222.0], [270.14972, 5260680.0], [302.17508, 467268.0]]}, {"scannumber": "2785", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C42H69NO10", "inchikey": "GOENIMGKWNZVDA-RWGFPKGXSA-N", "smiles": "CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"87.04429": "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES OC1CCC(C)C1, Annotation [C6H12O-5H]+, Rule of HR True", "97.06488": "Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True", "99.04415": "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True", "99.08067": "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True", "115.0755": "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True", "124.11241": "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N", "125.05997": "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES OCOC1CCC(C)C1, Annotation [C7H14O2-5H]+, Rule of HR True", "127.07556": "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True", "142.12299": "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True", "157.08623": "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True", "157.10155": "Theoretical m/z 157.10118, Mass diff 0 (2.35 ppm), SMILES C1=CC2C(C1)CCC3CCCC32, Annotation [C12H18-5H]+, Rule of HR True", "160.13321": "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True", "171.11707": "Theoretical m/z 171.11682, Mass diff 0 (1.46 ppm), SMILES C1=CC2C(CCC3CCCC23)C1C, Annotation [C13H20-5H]+, Rule of HR True", "199.11194": "Theoretical m/z 199.111739, Mass diff 0 (1.01 ppm), SMILES O=CC1=CC2C(CCC3CCCC23)C1C, Annotation [C14H20O-5H]+, Rule of HR True", "203.10715": "Theoretical m/z 203.106653, Mass diff 0 (2.45 ppm), SMILES O=CC1=CC2C(C1)CCC3CC(O)CC23, Annotation [C13H18O2-3H]+, Rule of HR True", "217.12222": "Theoretical m/z 217.122308, Mass diff 0 (0.41 ppm), SMILES O=CC1=CC2C(CCC3CC(O)CC23)C1C, Annotation [C14H20O2-3H]+, Rule of HR True"}, "num_peaks": "19", "compound_name": "Spinetoram J", "retention_time": 6.875065, "precursor_mz": 748.4996, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.04429, 367892.0], [95.04928, 288081.0], [97.06488, 2777411.0], [98.09655, 8992013.0], [99.04415, 801171.0], [99.08067, 1598443.0], [111.04435, 203657.0], [115.0755, 975367.0], [124.11241, 446241.0], [125.05997, 894301.0], [127.07556, 507677.0], [142.12299, 18851726.0], [157.08623, 430463.0], [157.10155, 1058798.0], [160.13321, 524113.0], [171.11707, 230127.0], [199.11194, 246050.0], [203.10715, 581698.0], [217.12222, 236328.0]]}, {"scannumber": "1646", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H24N4F6", "inchikey": "IQVNEKKDSLOHHK-UHFFFAOYSA-N", "smiles": "CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.09703": "Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N", "97.07668": "Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2", "102.04713": "Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6", "109.07671": "Theoretical m/z 109.076573, Mass diff -0.001 (0 ppm), Formula C6H9N2", "111.09241": "Theoretical m/z 111.092223, Mass diff -0.001 (0 ppm), Formula C6H11N2", "112.08799": "Theoretical m/z 112.087472, Mass diff -0.001 (0 ppm), Formula C5H10N3", "113.10799": "Theoretical m/z 113.107873, Mass diff -0.001 (0 ppm), Formula C6H13N2", "126.10352": "Theoretical m/z 126.103122, Mass diff -0.001 (0 ppm), Formula C6H12N3", "128.1188": "Theoretical m/z 128.118223, Mass diff 0.001 (4.5 ppm), SMILES N1=C(N)NCC(C)(C)C1, Annotation [C6H13N3+H]+, Rule of HR True", "151.03604": "Theoretical m/z 151.035379, Mass diff 0.001 (4.38 ppm), SMILES FC(F)C1=CC=C(C=C)C=C1, Annotation [C9H8F2-3H]+, Rule of HR True", "153.11414": "Theoretical m/z 153.113468, Mass diff 0.001 (4.39 ppm), SMILES N(=C)NC1=NCC(C)(C)CN1, Annotation [C7H14N4-H]+, Rule of HR True", "159.04243": "Theoretical m/z 159.04216, Mass diff -0.001 (0 ppm), Formula C8H6F3", "163.12367": "Theoretical m/z 163.123523, Mass diff -0.001 (0 ppm), Formula C10H15N2", "171.04259": "Theoretical m/z 171.04216, Mass diff -0.001 (0 ppm), Formula C9H6F3", "178.04718": "Theoretical m/z 178.046831, Mass diff -0.001 (0 ppm), Formula C10H6F2N", "183.04219": "Theoretical m/z 183.04162, Mass diff 0.001 (3.12 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CC, Annotation [C10H9F3-3H]+, Rule of HR True", "196.0376": "Theoretical m/z 196.036859, Mass diff 0.001 (3.78 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=N)C=C1, Annotation [C10H8F3N-3H]+, Rule of HR True", "198.05374": "Theoretical m/z 198.053059, Mass diff -0.001 (0 ppm), Formula C10H7F3N", "209.05803": "Theoretical m/z 209.05726, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CCC=C, Annotation [C12H11F3-3H]+, Rule of HR True", "213.06461": "Theoretical m/z 213.063958, Mass diff -0.001 (0 ppm), Formula C10H8F3N2", "218.05339": "Theoretical m/z 218.052979, Mass diff -0.001 (0 ppm), Formula C11H6F2N3", "223.04858": "Theoretical m/z 223.047759, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC)C=C1, Annotation [C11H11F3N2-5H]+, Rule of HR True", "225.06474": "Theoretical m/z 225.063958, Mass diff -0.001 (0 ppm), Formula C11H8F3N2", "238.05968": "Theoretical m/z 238.058664, Mass diff 0.001 (4.27 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC=N)C=C1, Annotation [C11H10F3N3-3H]+, Rule of HR True", "239.08025": "Theoretical m/z 239.079059, Mass diff 0.001 (4.98 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NN)C=C)C=C1, Annotation [C12H11F3N2-H]+, Rule of HR True", "247.08057": "Theoretical m/z 247.079528, Mass diff -0.002 (0 ppm), Formula C12H9F2N4", "253.14586": "Theoretical m/z 253.144769, Mass diff 0.001 (4.31 ppm), SMILES N(=CC=CC=1C=CC=CC1)NC2=NCC(C)(C)CN2, Annotation [C15H20N4-3H]+, Rule of HR True", "255.08643": "Theoretical m/z 255.085193, Mass diff 0.001 (4.85 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)N)C=C1, Annotation [C11H11F3N4-H]+, Rule of HR True", "267.08603": "Theoretical m/z 267.085199, Mass diff 0.001 (3.11 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)NC)C=C1, Annotation [C12H13F3N4-3H]+, Rule of HR True", "281.12677": "Theoretical m/z 281.126558, Mass diff -0.001 (0 ppm), Formula C15H16F3N2", "295.14307": "Theoretical m/z 295.142208, Mass diff -0.001 (0 ppm), Formula C16H18F3N2", "298.08517": "Theoretical m/z 298.083825, Mass diff 0.001 (4.51 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=N)C=CC=2C=CC=CC2)C=C1, Annotation [C18H14F3N-3H]+, Rule of HR True", "298.15424": "Theoretical m/z 298.153107, Mass diff -0.002 (0 ppm), Formula C15H19F3N3", "299.09323": "Theoretical m/z 299.091984, Mass diff -0.002 (0 ppm), Formula C13H11F4N4", "307.14276": "Theoretical m/z 307.142208, Mass diff -0.001 (0 ppm), Formula C17H18F3N2", "323.14941": "Theoretical m/z 323.147815, Mass diff 0.002 (4.93 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC2=NCC(C)(C)CN2)C=C1, Annotation [C16H19F3N4-H]+, Rule of HR True", "328.07541": "Theoretical m/z 328.074937, Mass diff -0.001 (0 ppm), Formula C19H10F4N", "334.15344": "Theoretical m/z 334.152551, Mass diff 0.001 (2.66 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NNC=NCC(C)(C)C)C=C)C=C1, Annotation [C18H22F3N3-3H]+, Rule of HR True", "348.08228": "Theoretical m/z 348.080621, Mass diff 0.002 (4.77 ppm), SMILES FC(F)C1=CC=C(C=CC(=N)C=CC2=CC=C(C=C2)C(F)(F)F)C=C1, Annotation [C19H14F5N-3H]+, Rule of HR True", "366.07346": "Theoretical m/z 366.071744, Mass diff -0.002 (0 ppm), Formula C19H10F6N", "495.20059": "Theoretical m/z 495.198341, Mass diff -0.003 (0 ppm), Formula C25H25F6N4"}, "num_peaks": "48", "compound_name": "Hydramethylnon", "retention_time": 6.67979, "precursor_mz": 495.1986, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.09703, 592073.0], [97.07668, 1102254.0], [102.04713, 162761.0], [109.07671, 152336.0], [111.09241, 210434.0], [112.08799, 1438576.0], [112.1001, 1334338.0], [113.10799, 1043525.0], [126.10352, 2018271.0], [127.11132, 687935.0], [128.1188, 2868988.0], [151.03604, 3123530.0], [153.11414, 318101.0], [159.04243, 1900688.0], [163.12367, 266550.0], [169.04726, 264978.0], [171.04259, 9972201.0], [178.04718, 949330.0], [183.04219, 978938.0], [196.0376, 218268.0], [198.05374, 693364.0], [209.05803, 231723.0], [213.06461, 1076938.0], [214.04874, 274804.0], [218.05339, 138241.0], [223.04858, 173264.0], [225.06474, 1428863.0], [238.05968, 4320120.0], [239.08025, 155000.0], [247.08057, 319312.0], [253.14586, 318558.0], [255.08643, 272181.0], [267.08603, 1563035.0], [270.13541, 250539.0], [281.12677, 392614.0], [295.14307, 440522.0], [298.08517, 500719.0], [298.15424, 170519.0], [299.09323, 317366.0], [307.14276, 192450.0], [323.14941, 13337730.0], [328.07541, 186287.0], [334.15344, 701456.0], [348.08228, 404641.0], [353.0658, 262110.0], [366.07346, 193709.0], [368.08932, 5815862.0], [495.20059, 2433116.0]]}, {"scannumber": "742", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H16N2O2", "inchikey": "IMIDOCRTMDIQIJ-UHFFFAOYSA-N", "smiles": "CN=C(Oc1ccc(c(c1)C)N(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"120.05733": "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False", "122.06016": "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO", "136.07611": "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True", "137.08363": "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False", "152.10725": "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Aminocarb_1", "retention_time": 0.8035756, "precursor_mz": 209.129, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[120.05733, 176701.0], [122.06016, 1917070.0], [136.07611, 928093.0], [137.08363, 8823033.0], [152.10725, 186336.0]]}, {"scannumber": "1198", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H16N2O2", "inchikey": "IMIDOCRTMDIQIJ-UHFFFAOYSA-N", "smiles": "CN=C(Oc1ccc(c(c1)C)N(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"120.05733": "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False", "122.06016": "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO", "136.07611": "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True", "137.08363": "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False", "152.10725": "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Aminocarb_2", "retention_time": 1.13997, "precursor_mz": 209.129, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[120.05733, 247123.0], [122.06016, 2666029.0], [136.07611, 1253139.0], [137.08363, 12201258.0], [152.10725, 242082.0]]}, {"scannumber": "687", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H20N2O2", "inchikey": "WZZLDXDUQPOXNW-UHFFFAOYSA-N", "smiles": "CCCOC(=NCCCN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.0966": "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True", "102.05516": "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Propamocarb_1", "retention_time": 0.7535679, "precursor_mz": 189.1603, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.0966, 201548.0], [102.05516, 5038638.0]]}, {"scannumber": "1108", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H20N2O2", "inchikey": "WZZLDXDUQPOXNW-UHFFFAOYSA-N", "smiles": "CCCOC(=NCCCN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.0966": "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True", "102.05516": "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Propamocarb_2", "retention_time": 1.081971, "precursor_mz": 189.1603, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.0966, 107829.0], [102.05516, 2507023.0]]}, {"scannumber": "711", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15N3O2", "inchikey": "MYPKGPZHHQEODQ-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cccc(c1)N=CN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"93.03365": "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "107.04935": "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "118.04142": "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O", "120.04462": "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True", "121.03984": "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O", "122.06016": "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True", "165.1024": "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Formetanate_1", "retention_time": 0.7730471, "precursor_mz": 222.1239, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[93.03365, 1796.0], [107.04935, 1981.0], [111.04435, 82262.0], [118.04142, 1927.0], [120.04462, 150907.0], [121.03984, 67610.0], [122.06016, 5909.0], [122.75254, 1678.0], [150.98424, 1930.0], [165.1024, 143887.0], [173.50876, 2616.0], [200.05632, 2056.0], [208.52768, 2170.0]]}, {"scannumber": "1161", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15N3O2", "inchikey": "MYPKGPZHHQEODQ-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cccc(c1)N=CN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.03365": "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "107.04935": "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "115.05429": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06996": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.04177": "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O", "120.04462": "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True", "121.03984": "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O", "122.06016": "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True", "124.07605": "Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True", "135.04427": "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2", "145.06488": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "165.1024": "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Formetanate_2", "retention_time": 1.13043, "precursor_mz": 222.1239, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 6330.0], [93.03365, 27201.0], [107.04935, 4024.0], [111.04435, 131558.0], [115.05429, 3711.0], [117.06996, 5571.0], [118.04177, 4476.0], [120.04462, 274740.0], [121.03984, 113412.0], [122.06016, 7843.0], [124.07605, 4049.0], [135.04427, 4178.0], [145.06488, 3067.0], [164.95049, 3848.0], [165.1024, 263802.0]]}, {"scannumber": "1328", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H18N2O2", "inchikey": "YNEVBPNZHBAYOA-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"134.07283": "Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False", "136.07611": "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO", "150.092": "Theoretical m/z 150.091343, Mass diff 0.001 (4.38 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True", "151.09932": "Theoretical m/z 151.099168, Mass diff 0 (1.01 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False", "166.12282": "Theoretical m/z 166.122633, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=C(C1)C)N(C)C)C, Annotation [C10H15NO+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Mexacarbate", "retention_time": 1.682191, "precursor_mz": 223.1443, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[134.07283, 2632951.0], [136.07611, 26036728.0], [150.092, 1572118.0], [151.09932, 54847764.0], [166.12282, 1541928.0]]}, {"scannumber": "3999", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H21N2OCl", "inchikey": "OGYFATSSENRIKG-UHFFFAOYSA-N", "smiles": "Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03881": "Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "94.06543": "Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "106.06545": "Theoretical m/z 106.065123, Mass diff 0 (3.09 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N+H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Monceren", "retention_time": 7.14553, "precursor_mz": 329.1426, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03881, 550831.0], [94.06543, 635265.0], [106.06545, 446416.0], [125.01307, 512150.0], [125.01532, 37442116.0]]}, {"scannumber": "2271", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H16N2O4", "inchikey": "WZJZMXBKUWKXTQ-UHFFFAOYSA-N", "smiles": "CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"136.03947": "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True", "154.04993": "Theoretical m/z 154.049864, Mass diff 0 (0.43 ppm), SMILES OC(O)=NC=1C=CC=C(O)C1, Annotation [C7H7NO3+H]+, Rule of HR True", "182.08162": "Theoretical m/z 182.081175, Mass diff 0 (2.45 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OCC, Annotation [C9H11NO3+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Desmedipham", "retention_time": 6.430396, "precursor_mz": 301.1192, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[136.03947, 1773399.0], [154.04993, 1002798.0], [182.08162, 6480130.0]]}, {"scannumber": "2458", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H16N2O4", "inchikey": "IDOWTHOLJBTAFI-UHFFFAOYSA-N", "smiles": "COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"136.03947": "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True", "168.06587": "Theoretical m/z 168.065519, Mass diff 0 (2.09 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OC, Annotation [C8H9NO3+H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Phenmedipham", "retention_time": 6.570995, "precursor_mz": 301.1185, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[136.03947, 2596929.0], [168.06587, 7038054.0]]}], "queries": [{"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "45", "compound_name": "C019", "retention_time": 688.11, "retention_index": 4135.446429, "peaks_json": [[70.261357375322, 1769331.0], [82.0777101637279, 1721684.0], [92.0256956423549, 1063403.0], [104.057597689888, 2564581.0], [106.07773010104, 1697865.0], [118.073139793174, 3070732.0], [135.080430341161, 1465718.0], [144.946939559008, 1208427.0], [145.046705119092, 2856482.0], [164.985419247789, 16217649.0], [179.033979756352, 10865004.0], [180.980322946522, 4830502.0], [191.070496682473, 3188459.0], [192.078428243192, 3993484.0], [194.04893073403, 5942766.0], [195.046783458568, 4544081.0], [211.026857856803, 2083491.0], [213.039588698474, 3950087.0], [213.998834302427, 1664182.0], [248.988380501455, 23053112.0], [251.037178293, 10860752.0], [265.054817014529, 3722747.0], [265.089588392487, 3283162.0], [283.099929585291, 13668779.0], [313.053040045895, 8388200.0], [329.031653006854, 6682061.0], [341.157248840923, 18181095.0], [385.022947628725, 6484159.0], [399.075287615392, 4270821.0], [401.053681557414, 30562249.0], [401.124275228471, 4559258.0], [403.051400482668, 5874830.0], [415.106669687654, 54985895.0], [416.107049345269, 18386437.0], [417.104122333661, 8837789.0], [476.073864807294, 4515967.0], [489.124198650628, 43332063.0], [535.10922525834, 9870959.0], [536.110887614382, 4207959.0], [550.163296442538, 12203065.0], [551.161445828019, 6205283.0], [564.146181690587, 6031009.0], [609.130287444605, 3608658.0], [623.183150220198, 13681871.0], [638.166995588673, 2404616.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "102", "compound_name": "C008", "retention_time": 383.25, "retention_index": 2436.111111, "peaks_json": [[78.7781680742475, 2556976.0], [82.0287864194648, 8611959.0], [85.0104542195255, 4745054.0], [92.0495708428228, 5241931.0], [95.0491933558967, 2316015.0], [96.0078464060989, 4720367.0], [99.0260585452107, 42333146.0], [100.025652771381, 2210104.0], [100.029460129111, 1981052.0], [101.005418898448, 6144105.0], [101.02272083003, 3343084.0], [106.894747495922, 3789804.0], [108.892716700199, 4700928.0], [108.910416566696, 4697413.0], [110.908317235236, 3641673.0], [111.026121150586, 7898189.0], [113.034483087363, 1496932.0], [116.02876233702, 10183471.0], [119.015881013881, 1977959.0], [120.04434550515, 4465533.0], [125.034561908395, 2616569.0], [125.041780188163, 5642602.0], [126.036944910833, 5772477.0], [128.076372883456, 5931740.0], [136.941645253989, 15500747.0], [138.000329453771, 4425123.0], [138.939672935419, 14601520.0], [140.065140977456, 18496952.0], [142.044407303719, 9098154.0], [144.053483905356, 7606120.0], [145.067857890803, 7879741.0], [148.039287263976, 7328850.0], [153.036553916572, 14858551.0], [153.047854996355, 18125030.0], [156.059954180827, 5934059.0], [159.065697727649, 7272776.0], [167.06348032557, 99885797.0], [168.047501694808, 12449580.0], [168.068381413815, 19985484.0], [169.042872715042, 111801595.0], [170.045964437299, 9501453.0], [170.069851541155, 17765150.0], [171.039411915043, 2980892.0], [171.04718236227, 9542984.0], [177.039637442155, 5983921.0], [181.042632909891, 3502669.0], [183.058412555312, 14609802.0], [184.090614336983, 12693765.0], [185.073952424469, 56878550.0], [187.05314814224, 24897096.0], [187.070922888834, 7169841.0], [196.065548645302, 32801154.0], [201.076259513554, 6881178.0], [202.082996186392, 9963473.0], [203.091832141757, 11700196.0], [209.037561708176, 19568054.0], [215.091944217113, 45540404.0], [222.057912826487, 2321839.0], [224.061333736415, 316557240.0], [225.065854975194, 19218426.0], [226.057739905584, 15581615.0], [236.073581688389, 2890476.0], [241.084284214072, 266918712.0], [242.082852727802, 22182180.0], [242.113808861118, 31247515.0], [243.086918863664, 418906552.0], [244.087879713351, 32875754.0], [245.083884694317, 34083070.0], [245.102418520421, 496282494.0], [246.086942052118, 3927488.0], [246.104381502147, 46108369.0], [247.099256838605, 36816530.0], [255.098049725945, 44949432.0], [256.106489502489, 8942901.0], [257.113614660022, 348115589.0], [258.111154671539, 225329343.0], [260.106019952582, 13589581.0], [271.092946448454, 7106328.0], [283.092863658205, 12296168.0], [286.116540700788, 28928426.0], [299.123756429973, 23938922.0], [311.123743598071, 31911930.0], [313.103545925114, 15964826.0], [314.112019059855, 17126844.0], [315.119168534318, 139091990.0], [316.121760954668, 27755274.0], [317.115671168554, 8395068.0], [323.124134194834, 9863681.0], [329.153271349021, 8326999.0], [337.102993453864, 8384083.0], [339.1186928632, 11546547.0], [348.159939085995, 19818089.0], [356.134585694723, 9393398.0], [357.165585898507, 25573691.0], [371.163524965519, 21473801.0], [386.150201697644, 5663547.0], [427.153325080958, 3790746.0], [437.149979973353, 2944822.0], [517.203234692442, 22966974.0], [518.205129851345, 10282418.0], [519.202327050065, 5767781.0], [535.215134330149, 3167063.0]]}, {"ionmode": "negative", "spectrumtype": 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--- a/test-data/similarity/scores_test4_out.json Thu May 25 09:06:20 2023 +0000 +++ b/test-data/similarity/scores_test4_out.json Tue Jun 27 14:29:16 2023 +0000 @@ -1,1 +1,1 @@ -{"__Scores__": true, "similarity_function": {"__Similarity__": "NeutralLossesCosine", "tolerance": 0.1, "mz_power": 0.0, "intensity_power": 1.0, "ignore_peaks_above_precursor": true}, "is_symmetric": true, "references": [{"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "CSHWQDPOILHKBI-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "125.03855": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "249.07072": "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9", "252.09323": "Theoretical m/z 252.093354, Mass diff 0 (0.49 ppm), SMILES C1=CC=2C=CC=C3C4=CC=CC5=CC=CC(C(=C1)C23)=C54, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Perylene", "retention_time": null, "retention_index": 2886.9, "precursor_mz": 252.09323, "collision_energy": "70eV", "peaks_json": [[112.03071, 49892.0], [113.03854, 87510.0], [124.03076, 100146.0], [124.53242, 24923.0], [125.03855, 179254.0], [125.54019, 49039.0], [126.04636, 131679.0], [126.54804, 36313.0], [222.04645, 28905.0], [224.06192, 55632.0], [226.04175, 37413.0], [246.04646, 23286.0], [248.06204, 140007.0], [249.07072, 62236.0], [250.07765, 641789.0], [251.07967, 137600.0], [252.09323, 1955166.0], [253.09656, 402252.0], [254.09985, 39987.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.062": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06982": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.0775": "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "collision_energy": "70eV", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 1751846.0], [178.0775, 13724432.0], [179.08078, 2250119.0], [180.08412, 138203.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03077": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02297": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06204": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06984": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07754": "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "collision_energy": "70eV", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H10", "inchikey": "CWRYPZZKDGJXCA-UHFFFAOYSA-N", "inchi": "", "smiles": "C1CC2=C3C1=CC=CC3=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "86.01508": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02293": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "151.05418": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06969": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "154.07741": "Theoretical m/z 154.077698, Mass diff 0 (1.87 ppm), SMILES C=1C=C2C=CC=C3C2=C(C1)CC3, Annotation [C12H10]+, Rule of HR False"}, "num_peaks": "18", "compound_name": "Acenaphthene", "retention_time": null, "retention_index": 1528.3, "precursor_mz": 154.07741, "collision_energy": "70eV", "peaks_json": [[74.01509, 295758.0], [75.02295, 509657.0], [76.03075, 1635356.0], [76.53242, 205544.0], [86.01508, 191522.0], [87.02293, 327509.0], [98.01508, 227977.0], [126.04635, 562426.0], [150.04636, 1619866.0], [151.05418, 1937000.0], [152.06194, 9114349.0], [153.06969, 18918992.0], [154.07741, 12248891.0], [155.0808, 1483779.0], [165.06972, 206834.0], [167.08536, 417705.0], [169.06462, 800183.0], [179.0602, 516826.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.02299": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "87.02298": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03079": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03863": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "176.06194": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07756": "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "collision_energy": "70eV", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], [101.03863, 381288.0], [150.04642, 86059.0], [174.04634, 246963.0], [176.06194, 141676.0], [198.0464, 244370.0], [199.05429, 285767.0], [200.06207, 1958890.0], [201.06982, 1103710.0], [202.07756, 8104188.0], [203.08084, 1377015.0], [204.08421, 98067.0], [219.08043, 186623.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.02299": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.0308": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03864": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07759": "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "collision_energy": "70eV", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"88.03077": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "101.03861": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06976": "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True", "176.06192": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "189.06972": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06986": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "213.06973": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.08548": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "227.08588": "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11", "230.10886": "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "collision_energy": "70eV", "peaks_json": [[88.03077, 233962.0], [101.03861, 353544.0], [113.03854, 437845.0], [115.05423, 690291.0], [128.062, 293046.0], [151.05412, 266397.0], [152.06195, 961184.0], [153.06976, 409346.0], [176.06192, 232793.0], [189.06972, 408734.0], [200.0619, 342984.0], [201.06986, 238974.0], [202.07758, 1292332.0], [203.08093, 374439.0], [213.06973, 256631.0], [215.08548, 1220866.0], [216.08881, 217320.0], [224.062, 181393.0], [226.07771, 1503774.0], [227.08588, 1198323.0], [228.09344, 2885510.0], [229.10123, 1791323.0], [230.10886, 17890056.0], [231.11214, 3536976.0], [232.11542, 320231.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "inchi": "", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "163.05408": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05406": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06969": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06973": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "233.04245": "Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S", "234.04965": "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False"}, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "collision_energy": "70eV", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "inchi": "", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"163.05414": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05412": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06975": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "211.05426": "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7", "213.0699": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.0855": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "216.09326": "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "collision_energy": "70eV", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "FTOVXSOBNPWTSH-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.03859": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "223.05458": "Theoretical m/z 223.054775, Mass diff 0 (0 ppm), Formula C18H7", "225.07063": "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9", "249.07106": "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9", "252.09328": "Theoretical m/z 252.093354, Mass diff 0 (0.29 ppm), SMILES C=1C=CC2=C(C1)C=C3C4=CC=CC=C4C5=CC=CC2=C53, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Benzofluoranthene", "retention_time": null, "retention_index": 2770.0, "precursor_mz": 252.09328, "collision_energy": "70eV", "peaks_json": [[112.03078, 92832.0], [113.03859, 111932.0], [124.03081, 93226.0], [126.04643, 123459.0], [126.5481, 43989.0], [222.04648, 29360.0], [223.05458, 29402.0], [224.06206, 107836.0], [225.04291, 45245.0], [225.07063, 30771.0], [226.07773, 74947.0], [249.07106, 46911.0], [250.07774, 435201.0], [252.09328, 2652227.0], [253.0966, 577732.0], [254.09994, 44174.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "HAXBIWFMXWRORI-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=CC3=C(C=C2C=C1)C1=C2C3=CC=CC2=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.03858": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "125.03863": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "225.0706": "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9", "249.07095": "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9", "252.09329": "Theoretical m/z 252.093354, Mass diff 0 (0.25 ppm), SMILES C=1C=CC=2C=C3C4=CC=CC5=CC=CC(C3=CC2C1)=C54, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "18", "compound_name": "Benzo(k)fluoranthene", "retention_time": null, "retention_index": 2777.2, "precursor_mz": 252.09329, "collision_energy": "70eV", "peaks_json": [[112.03078, 43044.0], [113.03858, 75085.0], [124.03078, 45022.0], [125.03863, 78398.0], [126.04642, 94362.0], [126.5481, 27102.0], [222.04645, 16068.0], [224.06206, 60746.0], [225.04289, 19883.0], [225.0706, 22970.0], [226.07776, 28424.0], [248.06213, 85720.0], [249.07095, 36042.0], [250.07776, 357881.0], [251.08008, 71136.0], [252.09329, 1507960.0], [253.09663, 333537.0], [254.09987, 34334.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H12", "inchikey": "SXQBHARYMNFBPS-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC2=C4C(C=CC(C=C1)=C34)=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "125.03858": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "137.03859": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "273.07108": "Theoretical m/z 273.070425, Mass diff -0.001 (0 ppm), Formula C22H9", "276.09332": "Theoretical m/z 276.093354, Mass diff 0 (0.12 ppm), SMILES C1=CC=C2C(=C1)C3=CC=C4C=CC5=CC=CC=6C=C2C3=C4C56, Annotation [C22H12]+, Rule of HR False"}, "num_peaks": "22", "compound_name": "Indeno[1,2,3-cd]pyrene", "retention_time": null, "retention_index": 3177.0, "precursor_mz": 276.09332, "collision_energy": "70eV", "peaks_json": [[95.08554, 20412.0], [124.03075, 22679.0], [125.03858, 16093.0], [136.03075, 39462.0], [136.53239, 12619.0], [137.03859, 85814.0], [137.54018, 11865.0], [138.04637, 50505.0], [138.54802, 24913.0], [225.04285, 90200.0], [227.02208, 36290.0], [239.09486, 10575.0], [248.06212, 22915.0], [265.01981, 10364.0], [266.99915, 13104.0], [272.06207, 55232.0], [273.07108, 19727.0], [274.07782, 190377.0], [275.08582, 65296.0], [276.09332, 1030151.0], [277.09662, 241507.0], [300.06079, 11698.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H14", "inchikey": "LHRCREOYAASXPZ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=CC=C3C=C4C(C=CC5=CC=CC=C45)=CC3=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.03861": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "125.0386": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "137.03862": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "139.05423": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "278.10898": "Theoretical m/z 278.10901, Mass diff 0 (0.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=C4C(C=CC=5C=CC=CC54)=CC32, Annotation [C22H14]+, Rule of HR False"}, "num_peaks": "22", "compound_name": "Dibenzanthracene", "retention_time": null, "retention_index": 3190.5, "precursor_mz": 278.10898, "collision_energy": "70eV", "peaks_json": [[112.03078, 35542.0], [113.03861, 57361.0], [124.03078, 50346.0], [125.0386, 90574.0], [126.04641, 48964.0], [137.03862, 111686.0], [137.54018, 35297.0], [138.04643, 203273.0], [138.54787, 45930.0], [139.05423, 182813.0], [139.55591, 42422.0], [209.01161, 45566.0], [248.06212, 52585.0], [250.07777, 82835.0], [252.09337, 49835.0], [274.07788, 170654.0], [275.08099, 59949.0], [276.09341, 448922.0], [277.0958, 79173.0], [278.10898, 3045891.0], [279.11237, 717099.0], [280.11584, 67309.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9Cl5O", "inchikey": "UOAMTSKGCBMZTC-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01508": "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "78.0464": "Theoretical m/z 78.046403, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "79.05421": "Theoretical m/z 79.054228, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "88.03069": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "95.0491": "Theoretical m/z 95.049141, Mass diff 0 (-0.43 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "103.0542": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06203": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "107.04919": "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "116.06201": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "121.06471": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "129.01012": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "138.99445": "Theoretical m/z 138.994516, Mass diff 0 (0.47 ppm), SMILES *C(*)(O)C1=CC=C(Cl)C=C1, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00565": "Theoretical m/z 139.008131, Mass diff 0.002 (0 ppm), Formula C5H9Cl2", "163.05411": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "176.06165": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03062": "Theoretical m/z 199.030908, Mass diff 0 (1.45 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C2=CC=C(Cl)C=C2, Annotation [C13H11Cl-3H]+, Rule of HR True", "251.00234": "Theoretical m/z 251.002491, Mass diff 0 (0.6 ppm), SMILES *C(O)(C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2, Annotation [C13H10Cl2O-H]+, Rule of HR True"}, "num_peaks": "68", "compound_name": "Dicofol", "retention_time": null, "retention_index": 2379.7, "precursor_mz": 360.62118, "collision_energy": "70eV", "peaks_json": [[70.07758, 1205.0], [73.04679, 1618.0], [74.01508, 6661.0], [75.02293, 13629.0], [78.0464, 5633.0], [79.05421, 6749.0], [79.92561, 4789.0], [81.52682, 3711.0], [81.92353, 1082.0], [82.53467, 1126.0], [88.03069, 1627.0], [93.9413, 1127.0], [95.0491, 2073.0], [95.08553, 2939.0], [98.01522, 1558.0], [103.0542, 2460.0], [104.06203, 1110.0], [106.07768, 1781.0], [107.04919, 1401.0], [112.00734, 1397.0], [116.06201, 2173.0], [118.99774, 1106.0], [119.08553, 1127.0], [120.97711, 1315.0], [121.06471, 2671.0], [123.11658, 1300.0], [126.04638, 2864.0], [129.01012, 5372.0], [133.01318, 2948.0], [135.0625, 2520.0], [135.1167, 2172.0], [138.99445, 45070.0], [139.00565, 8682.0], [140.9915, 26059.0], [142.00615, 1749.0], [147.08018, 2601.0], [150.04419, 2930.0], [153.00326, 1740.0], [155.08543, 1849.0], [159.11668, 1461.0], [163.05411, 13876.0], [164.06198, 9135.0], [168.08856, 1454.0], [169.03448, 2253.0], [171.95169, 1244.0], [175.14772, 1364.0], [176.06165, 9902.0], [196.97522, 1360.0], [199.03062, 14723.0], [221.08421, 2564.0], [223.06361, 1133.0], [225.04277, 7546.0], [228.02126, 3568.0], [229.00108, 2533.0], [230.99824, 1117.0], [251.00234, 104885.0], [251.85996, 1664.0], [252.99939, 65587.0], [254.00272, 10181.0], [265.0195, 1496.0], [266.99884, 2730.0], [281.05069, 2669.0], [299.06149, 3239.0], [324.98612, 1665.0], [359.02802, 1144.0], [360.0278, 1064.0], [387.00278, 1743.0], [401.05405, 1386.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H10O", "inchikey": "RWCCWEUUXYIKHB-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C(C1=CC=CC=C1)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08551": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "76.03075": "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03347": "Theoretical m/z 105.033489, Mass diff 0 (0.18 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "107.08548": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "143.08542": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "153.06973": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.06975": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06461": "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O", "181.06461": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07237": "Theoretical m/z 182.072617, Mass diff 0 (1.36 ppm), SMILES O=C(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C13H10O]+, Rule of HR False"}, "num_peaks": "26", "compound_name": "Benzophenone", "retention_time": null, "retention_index": 1659.6, "precursor_mz": 182.07237, "collision_energy": "70eV", "peaks_json": [[71.08551, 165195.0], [74.01508, 132161.0], [75.02605, 76412.0], [76.03075, 189457.0], [77.03854, 2828210.0], [78.04192, 184114.0], [95.04913, 741441.0], [96.05244, 51218.0], [105.03347, 4731062.0], [106.0368, 312683.0], [107.08548, 75829.0], [126.04633, 59227.0], [143.08542, 59751.0], [151.02399, 81842.0], [152.0619, 408670.0], [153.06973, 269014.0], [154.07753, 163239.0], [165.06975, 87444.0], [169.06461, 89550.0], [171.11665, 96789.0], [181.06461, 2793537.0], [182.07237, 3111469.0], [183.07573, 414740.0], [223.06351, 69496.0], [227.02197, 62326.0], [299.06146, 94478.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O", "inchikey": "WXPWZZHELZEVPO-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03848": "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04632": "Theoretical m/z 78.046403, Mass diff 0 (1.06 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "89.03848": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04635": "Theoretical m/z 90.046401, Mass diff 0 (0.56 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05412": "Theoretical m/z 91.054226, Mass diff 0 (1.16 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04905": "Theoretical m/z 95.049141, Mass diff 0 (-0.96 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03339": "Theoretical m/z 105.033489, Mass diff 0 (0.94 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "109.06468": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "115.05405": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04899": "Theoretical m/z 119.049144, Mass diff 0 (1.3 ppm), SMILES *C(=O)C1=CC=C(C=C1)C, Annotation [C8H8O-H]+, Rule of HR True", "153.06952": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.0696": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.08519": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "181.06439": "Theoretical m/z 181.064792, Mass diff 0 (2.22 ppm), SMILES *C1=CC=C(C=C1)C(=O)C=2C=CC=CC2, Annotation [C13H10O-H]+, Rule of HR True", "195.08009": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "196.08788": "Theoretical m/z 196.088273, Mass diff 0 (2 ppm), SMILES O=C(C=1C=CC=CC1)C2=CC=C(C=C2)C, Annotation [C14H12O]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "4-Methylbenzophenone", "retention_time": null, "retention_index": 1786.6, "precursor_mz": 196.08788, "collision_energy": "70eV", "peaks_json": [[77.03848, 637746.0], [78.04632, 54478.0], [89.03848, 232060.0], [90.04635, 66496.0], [91.05412, 1468510.0], [92.05748, 110229.0], [95.04905, 221257.0], [96.03372, 103955.0], [105.03339, 718545.0], [106.03673, 59021.0], [109.06468, 343607.0], [115.05405, 64684.0], [119.04899, 4571288.0], [120.05232, 387036.0], [152.06174, 206442.0], [153.06952, 120073.0], [164.06168, 48032.0], [165.0696, 296941.0], [166.07284, 70774.0], [167.08519, 101912.0], [181.06439, 2728311.0], [182.06775, 379502.0], [195.08009, 108307.0], [196.08788, 789222.0], [197.09122, 114580.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H3Br3O", "inchikey": "BSWWXRFVMJHFBN-UHFFFAOYSA-N", "inchi": "", "smiles": "OC1=C(Br)C=C(Br)C=C1Br", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01511": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "78.91777": "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br", "116.93339": "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br", "138.91742": "Theoretical m/z 138.918337, Mass diff 0 (0 ppm), Formula C5Br", "140.93335": "Theoretical m/z 140.933987, Mass diff 0 (0 ppm), Formula C5H2Br", "158.9437": "Theoretical m/z 158.944552, Mass diff 0 (0 ppm), Formula C5H4BrO", "194.84375": "Theoretical m/z 194.844499, Mass diff 0 (0 ppm), Formula C3HBr2", "198.83971": "Theoretical m/z 198.839414, Mass diff -0.001 (0 ppm), Formula C2HBr2O", "220.85945": "Theoretical m/z 220.860149, Mass diff 0 (0 ppm), Formula C5H3Br2", "224.85535": "Theoretical m/z 224.855064, Mass diff -0.001 (0 ppm), Formula C4H3Br2O", "302.76596": "Theoretical m/z 302.765576, Mass diff -0.001 (0 ppm), Formula C4H2Br3O", "327.77258": "Theoretical m/z 327.772858, Mass diff 0 (0.85 ppm), SMILES BrC=1C=C(Br)C(O)=C(Br)C1, Annotation [C6H3Br3O]+, Rule of HR False"}, "num_peaks": "85", "compound_name": "2,4,6-Tribromophenol", "retention_time": null, "retention_index": 1677.9, "precursor_mz": 327.77258, "collision_energy": "70eV", "peaks_json": [[72.08886, 13064.0], [74.01511, 9621.0], [77.03856, 32167.0], [78.91777, 16718.0], [79.05422, 58824.0], [80.91577, 27550.0], [81.06988, 13820.0], [82.07769, 37606.0], [83.08549, 15743.0], [86.10449, 13020.0], [90.01006, 34871.0], [91.05424, 86976.0], [92.06204, 56863.0], [93.0699, 267355.0], [94.04133, 31807.0], [95.08553, 36179.0], [96.09334, 15184.0], [97.10117, 15355.0], [107.0855, 90059.0], [108.09332, 12041.0], [109.10118, 20245.0], [110.10893, 12902.0], [111.11681, 14800.0], [115.92555, 13025.0], [116.04942, 16767.0], [116.93339, 18978.0], [117.06982, 16711.0], [117.92346, 10616.0], [118.06501, 26323.0], [118.9314, 17413.0], [119.08547, 15368.0], [121.1011, 12148.0], [122.10892, 58838.0], [125.13243, 20715.0], [128.06198, 9673.0], [130.06497, 10507.0], [132.09325, 8587.0], [138.91742, 11632.0], [139.92552, 14985.0], [140.93335, 235620.0], [141.93677, 35524.0], [142.93132, 228564.0], [143.08545, 6890.0], [143.93459, 18952.0], [144.09325, 7202.0], [149.04477, 10957.0], [154.07745, 7390.0], [157.93604, 20018.0], [158.9437, 14518.0], [159.93404, 21665.0], [160.9418, 15633.0], [169.10104, 19041.0], [169.93597, 46905.0], [171.93398, 52591.0], [184.12454, 11352.0], [185.13236, 11329.0], [194.84375, 9627.0], [196.84166, 17378.0], [198.83971, 9209.0], [209.01148, 10219.0], [209.13217, 7603.0], [219.85167, 29381.0], [220.85945, 73926.0], [221.84961, 51818.0], [222.85744, 116586.0], [223.84756, 31566.0], [224.85535, 58582.0], [225.04277, 9999.0], [247.84653, 53226.0], [248.85477, 21335.0], [249.84448, 114206.0], [250.85266, 42020.0], [251.84236, 70157.0], [252.8506, 23418.0], [253.8578, 6994.0], [300.768, 16119.0], [302.76596, 16880.0], [327.77258, 219979.0], [328.77554, 19358.0], [329.77054, 674159.0], [330.77386, 48668.0], [331.76843, 631579.0], [332.77176, 44568.0], [333.76639, 208218.0], [334.76987, 12847.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H4Cl2N2O2", "inchikey": "BIXZHMJUSMUDOQ-UHFFFAOYSA-N", "inchi": "", "smiles": "NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98383": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "90.03374": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "96.98386": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "111.99465": "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN", "123.9947": "Theoretical m/z 123.994851, Mass diff 0 (1.22 ppm), SMILES *C=1C=C(*)C(N)=C(Cl)C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "132.96051": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "139.98952": "Theoretical m/z 139.989768, Mass diff 0 (1.77 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO-2H]+, Rule of HR False", "142.0052": "Theoretical m/z 142.005418, Mass diff 0 (1.53 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO]+, Rule of HR False", "147.97133": "Theoretical m/z 147.972079, Mass diff 0 (0 ppm), Formula C5H4Cl2N", "159.97116": "Theoretical m/z 159.971531, Mass diff 0 (2.32 ppm), SMILES *C=1C=C(Cl)C(N)=C(Cl)C1, Annotation [C6H5Cl2N-H]+, Rule of HR True", "175.9661": "Theoretical m/z 175.966447, Mass diff 0 (1.97 ppm), SMILES *C1=C(Cl)C=C(C=C1Cl)[N+](*)=O, Annotation [C6H4Cl2NO]+, Rule of HR False", "205.96413": "Theoretical m/z 205.964432, Mass diff 0 (1.47 ppm), SMILES O=[N+]([O-])C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C6H4Cl2N2O2]+, Rule of HR False"}, "num_peaks": "94", "compound_name": "2,6-Dichloro-4-nitroaniline", "retention_time": null, "retention_index": 1755.7, "precursor_mz": 205.96413, "collision_energy": "70eV", "peaks_json": [[70.07762, 1519.0], [72.08874, 7534.0], [72.98383, 10397.0], [78.91771, 2501.0], [80.06195, 1467.0], [81.0698, 14405.0], [82.07758, 1590.0], [82.53455, 1148.0], [86.10443, 6354.0], [87.04401, 3042.0], [89.03846, 5235.0], [90.03374, 9092.0], [93.94112, 2747.0], [94.04125, 5645.0], [96.09324, 9043.0], [96.98386, 33627.0], [98.98094, 5844.0], [99.08028, 1767.0], [99.11669, 5294.0], [100.12, 1097.0], [106.07764, 3461.0], [108.09319, 1158.0], [110.10886, 6545.0], [111.99465, 2650.0], [113.13227, 9708.0], [118.07741, 2303.0], [121.10098, 1387.0], [122.1088, 1776.0], [123.11662, 1916.0], [123.9947, 58628.0], [125.00256, 5343.0], [125.99171, 21401.0], [127.05412, 1267.0], [127.148, 6527.0], [132.96051, 14383.0], [134.95746, 10229.0], [138.14004, 1057.0], [139.05399, 1565.0], [139.14784, 2972.0], [139.98952, 1611.0], [142.0052, 3255.0], [147.11653, 3342.0], [147.97133, 20218.0], [149.13222, 2859.0], [149.96834, 14443.0], [150.14003, 1526.0], [151.96526, 1042.0], [153.02039, 2533.0], [153.16336, 993.0], [156.09297, 5180.0], [159.11659, 3017.0], [159.97116, 21720.0], [160.12431, 1207.0], [161.96817, 11623.0], [163.14796, 922.0], [169.10082, 17437.0], [170.10443, 1813.0], [174.12767, 1171.0], [175.9661, 91344.0], [176.96936, 2540.0], [177.96314, 50607.0], [179.17888, 1005.0], [179.96002, 5775.0], [184.08792, 4477.0], [185.13203, 3893.0], [189.16328, 1707.0], [189.96899, 5264.0], [191.08481, 2848.0], [192.00021, 1659.0], [195.11664, 1056.0], [197.04445, 1488.0], [198.13983, 4526.0], [205.96413, 50645.0], [206.96736, 940.0], [207.96118, 32753.0], [208.0316, 2379.0], [209.13228, 1133.0], [209.95816, 1972.0], [210.01059, 3054.0], [211.06015, 4292.0], [217.19478, 1854.0], [229.19513, 1241.0], [231.21069, 1170.0], [232.21797, 4434.0], [266.99866, 4275.0], [285.00928, 5158.0], [325.98483, 988.0], [329.01407, 1954.0], [330.95914, 1905.0], [416.10773, 1365.0], [418.99442, 2957.0], [429.0878, 2453.0], [475.07263, 1159.0], [535.10876, 952.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H12", "inchikey": "DOWJXOHBNXRUOD-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C2C=CC3=CC=CC=C3C2=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "151.05411": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "163.05417": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "176.06192": "Theoretical m/z 176.062048, Mass diff 0 (0.73 ppm), SMILES *C1=CC=CC2=C1C=CC=3C=CC=CC32, Annotation [C14H10-2H]+, Rule of HR False", "187.05421": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06987": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "191.0854": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "192.09314": "Theoretical m/z 192.093354, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC3=C2C=CC=C3C, Annotation [C15H12]+, Rule of HR False"}, "num_peaks": "27", "compound_name": "1-Methylphenanthrene", "retention_time": null, "retention_index": 1967.3, "precursor_mz": 192.09314, "collision_energy": "70eV", "peaks_json": [[81.52688, 156138.0], [82.53469, 149017.0], [87.02295, 80414.0], [93.52692, 194930.0], [94.53471, 563090.0], [95.03639, 154028.0], [96.03387, 133162.0], [108.03385, 81225.0], [115.05428, 76529.0], [139.0542, 113921.0], [150.04642, 119362.0], [151.05411, 64375.0], [152.062, 120785.0], [162.04634, 80253.0], [163.05417, 339482.0], [164.06197, 278118.0], [165.06982, 1216416.0], [166.07321, 178307.0], [176.06192, 211960.0], [187.05421, 331565.0], [188.06201, 276368.0], [189.06987, 2666388.0], [190.07762, 1522730.0], [191.0854, 5124996.0], [192.09314, 6308095.0], [193.09648, 951522.0], [194.09988, 73655.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3O2", "inchikey": "XEFQLINVKFYRCS-UHFFFAOYSA-N", "inchi": "", "smiles": "OC1=C(OC2=CC=C(Cl)C=C2Cl)C=CC(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01516": "Theoretical m/z 74.015103, Mass diff 0 (0.78 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "77.03861": "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "79.0543": "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True", "87.04412": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "99.04417": "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2", "108.98403": "Theoretical m/z 108.983957, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(Cl)C=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "114.99461": "Theoretical m/z 114.995067, Mass diff 0 (0 ppm), Formula C5H4ClO", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "131.99739": "Theoretical m/z 132, Mass diff 0.002 (0 ppm), Formula C11", "132.96074": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.98941": "Theoretical m/z 142.989429, Mass diff 0 (0.13 ppm), SMILES *OC1=CC=C(Cl)C=C1O, Annotation [C6H5ClO2-H]+, Rule of HR True", "155.04933": "Theoretical m/z 155.04969, Mass diff 0 (0 ppm), Formula C11H7O", "172.96693": "Theoretical m/z 172.969158, Mass diff 0.002 (0 ppm), Formula C5H8Cl3", "189.01002": "Theoretical m/z 189.010717, Mass diff 0 (0 ppm), Formula C11H6ClO", "192.98048": "Theoretical m/z 192.98231, Mass diff 0.001 (0 ppm), Formula C7H7Cl2O2", "200.97318": "Theoretical m/z 200.974332, Mass diff 0.001 (0 ppm), Formula C11H2ClO2", "217.00513": "Theoretical m/z 217.00509, Mass diff 0 (0.18 ppm), SMILES *C1=CC=C(OC2=CC=C(Cl)C=C2O)C(*)=C1, Annotation [C12H9ClO2-3H]+, Rule of HR True", "252.98207": "Theoretical m/z 252.981769, Mass diff 0 (1.19 ppm), SMILES *C1=CC(Cl)=CC=C1OC2=CC=C(Cl)C=C2O, Annotation [C12H8Cl2O2-H]+, Rule of HR True", "287.95074": "Theoretical m/z 287.950623, Mass diff 0 (0.41 ppm), SMILES ClC1=CC=C(OC2=CC=C(Cl)C=C2O)C(Cl)=C1, Annotation [C12H7Cl3O2]+, Rule of HR False"}, "num_peaks": "93", "compound_name": "Triclosan", "retention_time": null, "retention_index": 2122.8, "precursor_mz": 287.95074, "collision_energy": "70eV", "peaks_json": [[73.04685, 16633.0], [74.01516, 13175.0], [75.02615, 14958.0], [76.03084, 2431.0], [77.03861, 3137.0], [79.0543, 13330.0], [79.92556, 1179.0], [80.91583, 4514.0], [81.06997, 2815.0], [81.92362, 2482.0], [83.08562, 8252.0], [85.99185, 17787.0], [87.04412, 13473.0], [89.03864, 4033.0], [92.05759, 4560.0], [93.94132, 1246.0], [97.9918, 1979.0], [99.04417, 4352.0], [101.05977, 6972.0], [108.98403, 12560.0], [109.1012, 3077.0], [113.98679, 17617.0], [114.99461, 28853.0], [115.05424, 2524.0], [115.9839, 2684.0], [116.06207, 2004.0], [116.99161, 10363.0], [117.06992, 1298.0], [118.07759, 1860.0], [119.08554, 1861.0], [121.06488, 2984.0], [129.06981, 1717.0], [131.0856, 1295.0], [131.99739, 2103.0], [132.96074, 5163.0], [133.10126, 1305.0], [136.0883, 1223.0], [141.0697, 2440.0], [142.98941, 9641.0], [143.1067, 7522.0], [145.96848, 47289.0], [147.06569, 2189.0], [147.96553, 37978.0], [148.96875, 1227.0], [149.96256, 6569.0], [152.06203, 2854.0], [155.04933, 13762.0], [157.12207, 2282.0], [161.96344, 3200.0], [162.02301, 8798.0], [163.9605, 3363.0], [165.06985, 2684.0], [169.03465, 2190.0], [171.95177, 1154.0], [172.96693, 2603.0], [173.94983, 2545.0], [178.07754, 1113.0], [181.06474, 2727.0], [183.08048, 3810.0], [184.0882, 1266.0], [185.15334, 1211.0], [189.01002, 12766.0], [192.98048, 1117.0], [193.04993, 1148.0], [195.9839, 1406.0], [196.97514, 1406.0], [197.13252, 1603.0], [200.97318, 1653.0], [208.03184, 1515.0], [211.06055, 4096.0], [217.00513, 6298.0], [218.01298, 76295.0], [219.01636, 12735.0], [220.01001, 31464.0], [221.0136, 5755.0], [239.09511, 4953.0], [241.09172, 1803.0], [241.21603, 1715.0], [251.97409, 17726.0], [252.98207, 27700.0], [253.97113, 13178.0], [254.97897, 19161.0], [255.2321, 7201.0], [265.01981, 1155.0], [266.99933, 2349.0], [283.0307, 3000.0], [287.00674, 2282.0], [287.95074, 105160.0], [288.95429, 9821.0], [289.94778, 99377.0], [290.95123, 15124.0], [291.94488, 25350.0], [400.98502, 2332.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H11N3O", "inchikey": "MCPKSFINULVDNX-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03082": "Theoretical m/z 76.030753, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.03864": "Theoretical m/z 77.038578, Mass diff 0 (0.81 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04651": "Theoretical m/z 78.046403, Mass diff 0 (1.37 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "91.04177": "Theoretical m/z 91.041647, Mass diff 0 (1.35 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-2H]+, Rule of HR False", "92.04958": "Theoretical m/z 92.049472, Mass diff 0 (1.17 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-H]+, Rule of HR True", "93.05743": "Theoretical m/z 93.057297, Mass diff 0 (1.42 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N]+, Rule of HR False", "94.04144": "Theoretical m/z 94.041313, Mass diff 0 (1.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.04927": "Theoretical m/z 95.049141, Mass diff 0 (1.36 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.07001": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05433": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04771": "Theoretical m/z 119.047799, Mass diff 0 (0.75 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3]+, Rule of HR False", "120.05561": "Theoretical m/z 120.055624, Mass diff 0 (0.12 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True", "128.0621": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "130.06523": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "141.06995": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "154.06519": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06044": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "166.06523": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "168.08078": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "180.08086": "Theoretical m/z 180.08078, Mass diff 0 (0.44 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "182.0601": "Theoretical m/z 182.060589, Mass diff 0 (0 ppm), Formula C12H8NO", "196.07574": "Theoretical m/z 196.076239, Mass diff 0 (0 ppm), Formula C13H10NO", "224.08197": "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O", "225.0898": "Theoretical m/z 225.089661, Mass diff 0 (0.62 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C, Annotation [C13H11N3O]+, Rule of HR False"}, "num_peaks": "29", "compound_name": "Drometrizole", "retention_time": null, "retention_index": 2085.6, "precursor_mz": 225.0898, "collision_energy": "70eV", "peaks_json": [[76.03082, 15009.0], [77.03864, 33079.0], [78.04651, 48189.0], [91.04177, 73799.0], [92.04958, 85947.0], [93.05743, 117864.0], [94.04144, 13541.0], [95.04927, 12490.0], [105.07001, 20705.0], [115.05433, 23509.0], [119.04771, 15500.0], [120.05561, 29154.0], [128.0621, 18543.0], [130.06523, 11866.0], [141.06995, 20135.0], [154.06519, 142192.0], [155.06044, 34708.0], [166.06523, 15144.0], [167.07303, 129768.0], [168.08078, 249176.0], [169.08423, 47360.0], [180.08086, 15626.0], [182.0601, 28026.0], [196.07574, 145844.0], [197.07906, 23997.0], [224.08197, 120301.0], [225.0898, 1182014.0], [226.04201, 13272.0], [226.09306, 178902.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H22O", "inchikey": "HEOCBCNFKCOKBX-SDNWHVSQSA-N", "inchi": "", "smiles": "CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03079": "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04649": "Theoretical m/z 78.046403, Mass diff 0 (1.12 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "79.0543": "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "81.06997": "Theoretical m/z 81.069878, Mass diff 0 (1.14 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08556": "Theoretical m/z 83.085527, Mass diff 0 (0.4 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True", "89.03864": "Theoretical m/z 89.038575, Mass diff 0 (0.72 ppm), SMILES *C1=CC=C(C=C1)C(*)*, Annotation [C7H8-3H]+, Rule of HR True", "90.04641": "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05433": "Theoretical m/z 91.054226, Mass diff 0 (1.15 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "92.06214": "Theoretical m/z 92.062052, Mass diff 0 (0.96 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.07002": "Theoretical m/z 93.069877, Mass diff 0 (1.54 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04143": "Theoretical m/z 94.041313, Mass diff 0 (1.24 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08562": "Theoretical m/z 95.085527, Mass diff 0 (0.98 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True", "102.04648": "Theoretical m/z 102.046401, Mass diff 0 (0.78 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-2H]+, Rule of HR False", "103.05432": "Theoretical m/z 103.054226, Mass diff 0 (0.92 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-H]+, Rule of HR True", "104.06216": "Theoretical m/z 104.062048, Mass diff 0 (1.07 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-2H]+, Rule of HR False", "105.06999": "Theoretical m/z 105.069873, Mass diff 0 (1.11 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-H]+, Rule of HR True", "106.0778": "Theoretical m/z 106.077698, Mass diff 0 (0.96 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10]+, Rule of HR False", "107.08559": "Theoretical m/z 107.085524, Mass diff 0 (0.62 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10+H]+, Rule of HR True", "108.09341": "Theoretical m/z 108.09335, Mass diff 0 (0.56 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10125": "Theoretical m/z 109.101175, Mass diff 0 (0.69 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True", "113.0387": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05432": "Theoretical m/z 115.054223, Mass diff 0 (0.84 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-3H]+, Rule of HR True", "116.06212": "Theoretical m/z 116.062048, Mass diff 0 (0.62 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-2H]+, Rule of HR False", "117.06991": "Theoretical m/z 117.069873, Mass diff 0 (0.31 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-H]+, Rule of HR True", "119.08562": "Theoretical m/z 119.085524, Mass diff 0 (0.81 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10+H]+, Rule of HR True", "120.05718": "Theoretical m/z 120.056963, Mass diff 0 (1.81 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-6H]+, Rule of HR False", "121.10126": "Theoretical m/z 121.10118, Mass diff 0 (0.66 ppm), SMILES *C(*)(*)C1CCC(*)(C)C1(C)C, Annotation [C9H18-5H]+, Rule of HR True", "122.07273": "Theoretical m/z 122.072613, Mass diff 0 (0.96 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-4H]+, Rule of HR False", "127.05426": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "128.06213": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06993": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.0856": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.05708": "Theoretical m/z 132.056962, Mass diff 0 (0.9 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O]+, Rule of HR False", "133.06486": "Theoretical m/z 133.064787, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O+H]+, Rule of HR True", "134.10901": "Theoretical m/z 134.109005, Mass diff 0 (0.04 ppm), SMILES *C=C(*)C1CCC(*)(C)C1(C)C, Annotation [C10H18-4H]+, Rule of HR False", "139.05428": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06995": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.0856": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.06488": "Theoretical m/z 145.064792, Mass diff 0 (0.6 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O-H]+, Rule of HR True", "146.07269": "Theoretical m/z 146.072617, Mass diff 0 (0.5 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O]+, Rule of HR False", "147.08049": "Theoretical m/z 147.080442, Mass diff 0 (0.32 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O+H]+, Rule of HR True", "149.09615": "Theoretical m/z 149.096088, Mass diff 0 (0.42 ppm), SMILES *C=C1C(=O)C2(*)CCC1C2(C)C, Annotation [C10H14O-H]+, Rule of HR True", "153.0699": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08554": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.06482": "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O", "159.0805": "Theoretical m/z 159.08099, Mass diff 0 (0 ppm), Formula C11H11O", "165.06993": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "166.07779": "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10", "167.08554": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "169.0648": "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O", "169.10121": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "171.08046": "Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O", "178.0778": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08548": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.10112": "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13", "183.11685": "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15", "185.1326": "Theoretical m/z 185.133026, Mass diff 0 (0 ppm), Formula C14H17", "189.06982": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "191.08557": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "193.10118": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "195.11682": "Theoretical m/z 195.116826, Mass diff 0 (0.03 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-7H]+, Rule of HR True", "197.09608": "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O", "199.14818": "Theoretical m/z 199.148126, Mass diff 0 (0.27 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-3H]+, Rule of HR True", "209.13272": "Theoretical m/z 209.132476, Mass diff 0 (1.17 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C2CCC(*)(*)C2(C)C, Annotation [C16H22-5H]+, Rule of HR True", "211.11182": "Theoretical m/z 211.111749, Mass diff 0 (0.34 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-3H]+, Rule of HR True", "211.14821": "Theoretical m/z 211.148132, Mass diff 0 (0.37 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True", "213.12762": "Theoretical m/z 213.127399, Mass diff 0 (1.04 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-H]+, Rule of HR True", "221.13269": "Theoretical m/z 221.133026, Mass diff 0 (0 ppm), Formula C17H17", "223.14825": "Theoretical m/z 223.148676, Mass diff 0 (0 ppm), Formula C17H19", "225.12749": "Theoretical m/z 225.127399, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1)C=C2C(=O)C3(*)CCC2C3(C)C, Annotation [C16H18O-H]+, Rule of HR True", "239.14314": "Theoretical m/z 239.143039, Mass diff 0 (0.42 ppm), SMILES *C12C(=O)C(=CC3=CC=C(C=C3)C)C(CC1)C2(C)C, Annotation [C17H20O-H]+, Rule of HR True", "253.15889": "Theoretical m/z 253.158685, Mass diff 0 (0.81 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(=O)[C](C)CC[CH]C(*)(C)C, Annotation [C18H24O-3H]+, Rule of HR True", "254.16666": "Theoretical m/z 254.16652, Mass diff 0 (0.55 ppm), SMILES O=C1C(=CC2=CC=C(C=C2)C)C3CCC1(C)C3(C)C, Annotation [C18H22O]+, Rule of HR False"}, "num_peaks": "118", "compound_name": "Enzacamene", "retention_time": null, "retention_index": 2079.0, "precursor_mz": 254.16666, "collision_energy": "70eV", "peaks_json": [[75.02613, 11373.0], [76.03079, 16087.0], [77.03863, 54017.0], [78.04649, 22865.0], [79.0543, 64085.0], [81.06997, 15148.0], [83.08556, 10080.0], [89.03864, 49966.0], [90.04641, 5802.0], [91.05433, 135182.0], [92.06214, 34007.0], [93.07002, 73428.0], [94.04143, 43089.0], [95.08562, 72691.0], [96.03384, 16227.0], [96.08894, 7883.0], [102.04648, 27576.0], [103.05432, 26634.0], [104.06216, 11120.0], [105.06999, 206161.0], [106.0778, 88693.0], [107.08559, 39853.0], [108.09341, 58614.0], [109.10125, 15300.0], [113.0387, 5968.0], [115.05432, 287582.0], [116.06212, 69272.0], [117.06991, 52335.0], [118.07776, 9759.0], [119.08562, 69386.0], [120.05718, 23857.0], [121.10126, 40877.0], [122.07273, 5077.0], [126.04635, 19433.0], [127.05426, 30656.0], [128.06213, 502466.0], [129.06993, 198636.0], [130.07784, 47603.0], [131.0856, 40646.0], [132.05708, 37991.0], [133.06486, 50197.0], [134.10901, 8960.0], [139.05428, 29530.0], [141.06995, 243143.0], [142.07779, 102914.0], [143.0856, 240917.0], [144.08899, 53147.0], [145.06488, 74720.0], [146.07269, 18668.0], [147.08049, 30500.0], [148.0883, 71357.0], [149.04494, 16092.0], [149.09615, 120414.0], [150.09953, 11086.0], [151.02422, 10148.0], [152.06206, 75947.0], [153.0699, 115826.0], [154.07773, 82011.0], [155.08554, 474694.0], [156.08894, 98898.0], [157.06482, 212754.0], [158.06822, 26747.0], [159.0805, 8626.0], [162.10411, 13263.0], [164.062, 5303.0], [165.06993, 118712.0], [166.07779, 45833.0], [167.08554, 68308.0], [168.09334, 86395.0], [169.0648, 22206.0], [169.10121, 380428.0], [170.10907, 197125.0], [171.08046, 178555.0], [172.0883, 99010.0], [173.09174, 10575.0], [178.0778, 33904.0], [179.08548, 42346.0], [180.09348, 19040.0], [181.10112, 78620.0], [182.1091, 30888.0], [183.11685, 283506.0], [184.12019, 76726.0], [185.1326, 37217.0], [189.06982, 6271.0], [191.08557, 7847.0], [192.09325, 5846.0], [193.10118, 21978.0], [194.10936, 8930.0], [195.11682, 34130.0], [196.12472, 63633.0], [197.09608, 82573.0], [198.14032, 69150.0], [199.14818, 17324.0], [206.10913, 15647.0], [207.03249, 10277.0], [207.1022, 6200.0], [209.13272, 15858.0], [210.10408, 7057.0], [211.06059, 5893.0], [211.11182, 74789.0], [211.14821, 281095.0], [212.11972, 86130.0], [213.12762, 11781.0], [221.13269, 47438.0], [222.13603, 6735.0], [223.14825, 30175.0], [224.11958, 5039.0], [225.043, 13026.0], [225.12749, 32823.0], [226.17166, 102893.0], [227.02219, 7074.0], [227.17506, 15899.0], [236.15613, 10882.0], [239.14314, 254460.0], [240.14645, 47499.0], [253.15889, 13939.0], [254.16666, 369947.0], [255.16995, 72293.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H24ClN3O", "inchikey": "UWSMKYBKUPAEJQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)(C)C1=CC(N2N=C3C=CC(Cl)=CC3=N2)=C(O)C(=C1)C(C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.01825": "Theoretical m/z 76.018724, Mass diff 0 (0 ppm), Formula C5H2N", "77.03862": "Theoretical m/z 77.038575, Mass diff 0 (0.58 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-3H]+, Rule of HR True", "79.0543": "Theoretical m/z 79.054226, Mass diff 0 (0.94 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-H]+, Rule of HR True", "90.03394": "Theoretical m/z 90.033822, Mass diff 0 (1.31 ppm), SMILES *N=C1C=CC(*)=CC1(*)*, Annotation [C6H7N-3H]+, Rule of HR True", "91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "98.99956": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "103.0543": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06995": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06215": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.0699": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "126.01059": "Theoretical m/z 126.010502, Mass diff 0 (0.7 ppm), SMILES *N=C1C=CC(Cl)=CC1(*)*, Annotation [C6H6ClN-H]+, Rule of HR True", "128.06212": "Theoretical m/z 128.062044, Mass diff 0 (0.59 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False", "129.06993": "Theoretical m/z 129.069869, Mass diff 0 (0.47 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True", "130.06517": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.08569": "Theoretical m/z 131.085519, Mass diff 0 (1.3 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True", "133.0649": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "145.06482": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "147.08044": "Theoretical m/z 147.080438, Mass diff 0 (0.01 ppm), SMILES *C=1C=C(C=C(*)C1O)C(C)(C)C, Annotation [C10H14O-3H]+, Rule of HR True", "154.0166": "Theoretical m/z 154.016645, Mass diff 0 (0.29 ppm), SMILES *N1N=C2C=CC(Cl)=CC2=N1, Annotation [C6H4ClN3+H]+, Rule of HR True", "258.04285": "Theoretical m/z 258.043415, Mass diff 0 (0 ppm), Formula C13H9ClN3O", "286.07428": "Theoretical m/z 286.074176, Mass diff 0 (0.36 ppm), SMILES *C=1C=C(C=C(C1O)N2N=C3C=CC(Cl)=CC3=N2)C(*)(C)C, Annotation [C15H14ClN3O-H]+, Rule of HR True", "300.06085": "Theoretical m/z 300.058002, Mass diff -0.003 (0 ppm), Formula C20H11ClN", "314.1055": "Theoretical m/z 314.106015, Mass diff 0 (0 ppm), Formula C17H17ClN3O", "342.13669": "Theoretical m/z 342.136768, Mass diff 0 (0.23 ppm), SMILES *C(C=1C=C(C(O)=C(C1)C(C)(C)C)N2N=C3C=CC(Cl)=CC3=N2)(C)C, Annotation [C19H22ClN3O-H]+, Rule of HR True", "357.16022": "Theoretical m/z 357.160249, Mass diff 0 (0.08 ppm), SMILES ClC=1C=CC2=NN(N=C2C1)C3=CC(=CC(=C3O)C(C)(C)C)C(C)(C)C, Annotation [C20H24ClN3O]+, Rule of HR False"}, "num_peaks": "40", "compound_name": "2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol", "retention_time": null, "retention_index": 2652.8, "precursor_mz": 357.16022, "collision_energy": "70eV", "peaks_json": [[76.01825, 16597.0], [77.03862, 17372.0], [79.0543, 17890.0], [90.03394, 25865.0], [91.05431, 60624.0], [98.99956, 13350.0], [103.0543, 27770.0], [105.06995, 63689.0], [115.05428, 39840.0], [116.06215, 16063.0], [117.0699, 22306.0], [119.08559, 15347.0], [126.01059, 26033.0], [128.06212, 21367.0], [129.06993, 22296.0], [130.06517, 15165.0], [131.08569, 22988.0], [133.0649, 60858.0], [144.53047, 18455.0], [145.06482, 14388.0], [147.08044, 15003.0], [149.54082, 21034.0], [154.0166, 16004.0], [258.04285, 30544.0], [260.04019, 12594.0], [286.07428, 192635.0], [287.07794, 31549.0], [288.07138, 62836.0], [300.06085, 13024.0], [307.168, 13054.0], [314.1055, 38367.0], [316.10306, 13733.0], [342.13669, 1229530.0], [343.14023, 245419.0], [344.13367, 393264.0], [345.13727, 77896.0], [357.16022, 196321.0], [358.16394, 41554.0], [359.15714, 62894.0], [360.16037, 13107.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H25N3O", "inchikey": "IYAZLDLPUNDVAG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)(C)CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True", "91.05432": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "103.05431": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06998": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "120.05559": "Theoretical m/z 120.055624, Mass diff 0 (0.28 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True", "133.06488": "Theoretical m/z 133.064798, Mass diff 0 (0.62 ppm), SMILES *C1=CC(=CC=C1O)C(*)(C)C, Annotation [C9H12O-3H]+, Rule of HR True", "180.08072": "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "224.08188": "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O", "252.11322": "Theoretical m/z 252.113132, Mass diff 0 (0.35 ppm), SMILES *C(C1=CC=C(O)C(=C1)N2N=C3C=CC=CC3=N2)(C)C, Annotation [C15H15N3O-H]+, Rule of HR True", "323.19928": "Theoretical m/z 323.199219, Mass diff 0 (0.19 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C(C)(C)CC(C)(C)C, Annotation [C20H25N3O]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Octrizole", "retention_time": null, "retention_index": 2571.9, "precursor_mz": 323.19928, "collision_energy": "70eV", "peaks_json": [[77.03863, 18782.0], [78.04645, 13174.0], [79.05428, 27769.0], [91.05432, 29870.0], [103.05431, 19258.0], [105.06998, 75131.0], [120.05559, 15106.0], [133.06488, 100462.0], [167.05553, 15075.0], [180.08072, 11571.0], [224.08188, 61851.0], [251.10548, 17409.0], [252.11322, 1118239.0], [253.11659, 186776.0], [254.11986, 13450.0], [323.19928, 15937.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl4O", "inchikey": "PDMFRPIFZAKMLH-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC2=C(C3=C(O2)C=CC(Cl)=C3Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.0072": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98404": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "109.00731": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "111.02292": "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3", "120.98405": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "135.02278": "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3", "168.98372": "Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl", "170.99954": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "204.96072": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "240.93722": "Theoretical m/z 240.937858, Mass diff 0 (0 ppm), Formula C11H4Cl3", "244.93149": "Theoretical m/z 244.932773, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O", "303.90103": "Theoretical m/z 303.901093, Mass diff 0 (0.21 ppm), SMILES ClC=1C=C(Cl)C2=C(OC3=CC=C(Cl)C(Cl)=C32)C1, Annotation [C12H4Cl4O]+, Rule of HR False"}, "num_peaks": "51", "compound_name": "1,2,7,9-Tetrachlorodibenzofuran", "retention_time": null, "retention_index": 2336.9, "precursor_mz": 303.90103, "collision_energy": "70eV", "peaks_json": [[71.98778, 6354.0], [73.04684, 6567.0], [85.0072, 3732.0], [85.06484, 4142.0], [86.0151, 8197.0], [94.04139, 4548.0], [96.98404, 3548.0], [98.01514, 5514.0], [109.00731, 5181.0], [110.01517, 10468.0], [111.02292, 4622.0], [120.46843, 15384.0], [120.98405, 7733.0], [121.46689, 14033.0], [122.46525, 3680.0], [134.01515, 8360.0], [135.02278, 9110.0], [136.03082, 3552.0], [149.04483, 4254.0], [151.02409, 4221.0], [151.9502, 9670.0], [152.94872, 11888.0], [153.06978, 4280.0], [153.94743, 6322.0], [168.98372, 5545.0], [170.99954, 66643.0], [172.00293, 7376.0], [172.9966, 21538.0], [204.96072, 15944.0], [205.96837, 22104.0], [206.95769, 12364.0], [207.96562, 14000.0], [225.04291, 4937.0], [229.00153, 5594.0], [233.96333, 7487.0], [240.93722, 99399.0], [241.94058, 9630.0], [242.93437, 94620.0], [243.93771, 11897.0], [244.93149, 28975.0], [268.97846, 5468.0], [269.94031, 6425.0], [270.92926, 4632.0], [271.93719, 6699.0], [303.90103, 260618.0], [304.90427, 34421.0], [305.8981, 334570.0], [306.90143, 42077.0], [307.89508, 156830.0], [308.89838, 20926.0], [309.89236, 33012.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "PYZHTHZEHQHHEN-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00726": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "109.00734": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "121.00729": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "132.98401": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "142.94492": "Theoretical m/z 142.944986, Mass diff 0 (0.46 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "180.98383": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "204.96042": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "216.96072": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "286.8985": "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4", "356.83582": "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=C(Cl)C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.80484": "Theoretical m/z 391.804902, Mass diff 0 (0.16 ppm), SMILES ClC1=CC(Cl)=C(C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "111", "compound_name": "2,2',3,4,5,5',6-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2425.2, "precursor_mz": 391.80484, "collision_energy": "70eV", "peaks_json": [[73.0468, 20803.0], [74.01508, 8349.0], [75.0261, 6456.0], [77.03856, 6348.0], [78.9178, 8668.0], [79.05423, 6471.0], [80.91576, 7084.0], [83.08552, 6651.0], [85.00726, 13657.0], [89.98778, 8828.0], [90.49174, 8445.0], [91.05425, 5979.0], [98.01511, 16245.0], [107.97599, 18060.0], [108.48001, 22263.0], [108.97455, 8441.0], [109.00734, 24394.0], [109.47858, 6054.0], [109.97312, 10266.0], [117.93704, 8905.0], [119.93414, 8180.0], [119.97614, 9775.0], [121.00729, 8239.0], [122.01498, 19565.0], [125.46046, 6226.0], [125.96446, 65419.0], [126.96298, 69545.0], [127.4647, 12707.0], [127.96149, 20839.0], [131.97606, 12389.0], [132.98401, 14981.0], [133.97318, 9984.0], [141.9371, 13479.0], [142.94492, 23957.0], [143.94344, 51923.0], [143.97601, 17709.0], [144.94188, 18971.0], [146.01502, 43687.0], [147.06561, 18438.0], [149.0448, 9154.0], [160.93324, 77641.0], [161.93175, 136228.0], [162.43349, 19574.0], [162.93025, 70496.0], [163.92877, 28645.0], [165.9371, 9878.0], [167.97618, 6187.0], [178.41757, 9843.0], [178.91219, 16019.0], [179.41629, 13981.0], [179.91077, 10258.0], [179.9761, 17189.0], [180.41475, 7403.0], [180.98383, 8678.0], [181.99159, 47999.0], [182.99489, 12459.0], [183.98874, 20397.0], [195.90208, 11277.0], [196.90062, 26997.0], [197.89903, 26065.0], [198.89761, 15484.0], [204.96042, 6498.0], [209.01154, 10182.0], [215.95276, 26088.0], [216.96072, 27709.0], [217.94971, 25120.0], [218.95767, 19208.0], [225.91385, 6540.0], [227.02205, 8703.0], [227.91083, 12860.0], [234.97096, 12098.0], [251.92938, 204565.0], [252.93257, 7752.0], [253.92644, 231729.0], [254.92966, 24022.0], [255.92352, 75780.0], [256.92679, 5940.0], [257.92053, 7713.0], [281.05112, 6353.0], [285.8905, 22202.0], [286.8985, 44814.0], [287.88754, 7511.0], [288.89548, 53191.0], [289.90372, 24319.0], [290.89264, 32911.0], [299.06155, 6560.0], [321.86697, 285142.0], [322.86963, 16682.0], [323.86395, 579819.0], [324.8671, 53344.0], [325.86102, 360307.0], [326.86414, 19326.0], [327.85797, 112298.0], [329.85501, 12438.0], [356.83582, 130115.0], [358.83295, 275554.0], [359.83771, 21116.0], [360.82993, 219693.0], [361.83466, 25148.0], [362.827, 59229.0], [363.83261, 11157.0], [364.8241, 21953.0], [391.80484, 177578.0], [393.80176, 427647.0], [395.7988, 442617.0], [396.80209, 29585.0], [397.79581, 231105.0], [398.79929, 11337.0], [399.79297, 69810.0], [400.79651, 9674.0], [401.78986, 12786.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3", "inchikey": "IHIDFKLAWYPTKB-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C(=C1)Cl)C2=CC=C(C=C2)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01512": "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02299": "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "96.98406": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98406": "Theoretical m/z 108.983957, Mass diff 0 (0.95 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02292": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "125.03861": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "146.9996": "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl", "149.03857": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "185.01515": "Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C=1C=CC(=CC1)C=2C(*)=CC=CC2Cl, Annotation [C12H9Cl-3H]+, Rule of HR True", "220.99202": "Theoretical m/z 220.991932, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True", "255.96082": "Theoretical m/z 255.960786, Mass diff 0 (0.13 ppm), SMILES ClC=1C=CC(=CC1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H7Cl3]+, Rule of HR False"}, "num_peaks": "54", "compound_name": "2,4,6-Trichlorobiphenyl", "retention_time": null, "retention_index": 1796.7, "precursor_mz": 255.96082, "collision_energy": "70eV", "peaks_json": [[74.01512, 240983.0], [75.02299, 532192.0], [85.00729, 105208.0], [86.0151, 142091.0], [87.02296, 83191.0], [92.00349, 158171.0], [93.01135, 379941.0], [93.06997, 180309.0], [94.0414, 118311.0], [94.07775, 93957.0], [95.08559, 93738.0], [96.98406, 104630.0], [98.01518, 342912.0], [99.02296, 214294.0], [106.51048, 93264.0], [108.98406, 102754.0], [109.99184, 497696.0], [110.99033, 374867.0], [122.01512, 175750.0], [123.02292, 213084.0], [124.03085, 89742.0], [125.03861, 90553.0], [146.9996, 103798.0], [147.06561, 109760.0], [149.03857, 291605.0], [150.04637, 1766477.0], [151.05412, 864407.0], [152.05749, 89527.0], [160.00737, 118048.0], [169.06474, 263277.0], [178.96474, 89327.0], [179.06033, 177086.0], [184.00746, 145972.0], [185.01515, 158052.0], [186.02303, 6019998.0], [187.02635, 805398.0], [188.02004, 1977181.0], [189.02336, 254876.0], [203.02576, 83349.0], [213.0213, 120860.0], [219.98413, 495442.0], [220.99202, 785101.0], [221.98114, 413820.0], [222.98906, 521690.0], [223.99228, 107598.0], [224.98604, 88073.0], [239.00105, 101582.0], [255.96082, 7689247.0], [256.9642, 1088212.0], [257.95782, 7290703.0], [258.96121, 963191.0], [259.9549, 2322418.0], [260.95825, 291612.0], [261.95203, 252452.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H2Cl8", "inchikey": "HHXNVASVVVNNDG-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.00732": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "94.96837": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "109.00726": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "119.9994": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "133.00742": "Theoretical m/z 133.007825, Mass diff 0 (0 ppm), Formula C11H", "142.94501": "Theoretical m/z 142.944986, Mass diff 0 (0.17 ppm), SMILES *C1=C(*)C(Cl)=CC=C1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "145.00723": "Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H", "180.98384": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "212.88263": "Theoretical m/z 212.882694, Mass diff 0 (0.3 ppm), SMILES *C=1C(*)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True", "214.94499": "Theoretical m/z 214.94553, Mass diff 0 (0 ppm), Formula C12HCl2", "250.92181": "Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3", "320.8591": "Theoretical m/z 320.859913, Mass diff 0 (0 ppm), Formula C12H2Cl5", "390.79776": "Theoretical m/z 390.797077, Mass diff 0.001 (1.75 ppm), SMILES *C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C=2C(Cl)=CC=C(Cl)C2Cl, Annotation [C12H3Cl7-H]+, Rule of HR True", "425.76611": "Theoretical m/z 425.765931, Mass diff 0 (0.42 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H2Cl8]+, Rule of HR False"}, "num_peaks": "189", "compound_name": "2,2',3,3',4,5',6,6'-Octachlorobiphenyl", "retention_time": null, "retention_index": 2473.0, "precursor_mz": 425.76611, "collision_energy": "70eV", "peaks_json": [[79.05426, 27586.0], [80.06208, 19331.0], [83.08553, 27022.0], [83.97617, 29864.0], [85.00732, 30225.0], [85.10123, 18890.0], [89.98786, 69114.0], [90.49177, 28120.0], [94.96837, 19182.0], [103.05421, 22009.0], [107.47224, 64716.0], [107.97614, 107505.0], [108.47074, 40743.0], [109.00726, 70894.0], [109.10123, 68684.0], [109.97316, 30321.0], [110.10456, 21068.0], [119.9994, 50497.0], [122.01518, 26284.0], [124.95669, 18175.0], [126.45906, 53027.0], [131.97617, 46700.0], [133.00742, 21176.0], [133.97333, 22666.0], [139.14807, 18794.0], [141.06984, 81948.0], [142.0777, 76202.0], [142.44109, 34112.0], [142.94501, 163849.0], [143.08551, 38967.0], [143.43953, 51866.0], [143.94353, 340929.0], [143.97614, 72716.0], [144.44514, 46383.0], [144.94211, 144260.0], [145.00723, 23088.0], [145.9406, 28796.0], [146.015, 76949.0], [152.06201, 48449.0], [153.06979, 136820.0], [154.07768, 69625.0], [155.08545, 297950.0], [155.97609, 71136.0], [156.09331, 114348.0], [157.97299, 19890.0], [159.92555, 45353.0], [160.92375, 75938.0], [161.13242, 69707.0], [161.92256, 41453.0], [163.14806, 73260.0], [165.06982, 202704.0], [166.07768, 42634.0], [167.08545, 180807.0], [168.09332, 101610.0], [169.10109, 694668.0], [170.10445, 142134.0], [171.11673, 137438.0], [172.12012, 37279.0], [175.14801, 19825.0], [176.1559, 41599.0], [177.16371, 40634.0], [177.91374, 268655.0], [178.4154, 33808.0], [178.91226, 133436.0], [179.08537, 136058.0], [179.41383, 55105.0], [179.9108, 389281.0], [179.97592, 55102.0], [180.09329, 54353.0], [180.41243, 54955.0], [180.9093, 118996.0], [180.98384, 56713.0], [181.10103, 173318.0], [181.90784, 46311.0], [181.97322, 32086.0], [182.10889, 26317.0], [183.11674, 509802.0], [184.12009, 112250.0], [185.13236, 114292.0], [186.13968, 44449.0], [190.07767, 38556.0], [190.1676, 838155.0], [191.08545, 36612.0], [191.93405, 26531.0], [192.09316, 50704.0], [193.10114, 94748.0], [194.10898, 45548.0], [195.11673, 140457.0], [196.12471, 36203.0], [197.13242, 189802.0], [198.14021, 94421.0], [199.14803, 309461.0], [200.15596, 67829.0], [201.9135, 18047.0], [202.07768, 40823.0], [204.0936, 23267.0], [204.18263, 31164.0], [205.10114, 38498.0], [206.10875, 19955.0], [207.03236, 17913.0], [207.11673, 43039.0], [208.12474, 18393.0], [209.13246, 129910.0], [210.14047, 54762.0], [211.14809, 58460.0], [212.15631, 77031.0], [212.88263, 59616.0], [213.16371, 56287.0], [213.88113, 124056.0], [214.87974, 172048.0], [214.94499, 34308.0], [215.87808, 71574.0], [215.9529, 59279.0], [216.87677, 68912.0], [216.9563, 36497.0], [217.94988, 58482.0], [219.11687, 23550.0], [223.14807, 57316.0], [225.16374, 380851.0], [225.91385, 40933.0], [226.16644, 257027.0], [227.91077, 28757.0], [237.16376, 64700.0], [238.87959, 33329.0], [239.17947, 65950.0], [242.19777, 29644.0], [246.23451, 71985.0], [247.23737, 18423.0], [249.91377, 86295.0], [250.92181, 121754.0], [251.91103, 49901.0], [253.19513, 55496.0], [254.19795, 42747.0], [254.91574, 34386.0], [268.93234, 20059.0], [269.22073, 162034.0], [273.84891, 33886.0], [279.21063, 17843.0], [281.22656, 199358.0], [285.89044, 327277.0], [286.89383, 91979.0], [287.88751, 446306.0], [288.89069, 98325.0], [289.88458, 218972.0], [290.88803, 46692.0], [291.88196, 88833.0], [297.84799, 24849.0], [307.24197, 18507.0], [309.2576, 426501.0], [310.26044, 145286.0], [319.85141, 36596.0], [320.8591, 114896.0], [321.8486, 71800.0], [322.85638, 22803.0], [323.86307, 65387.0], [324.85339, 105331.0], [326.85062, 40742.0], [335.27301, 18607.0], [337.289, 201784.0], [349.28839, 22541.0], [355.82809, 488848.0], [356.83151, 100301.0], [357.82507, 883249.0], [358.8284, 162227.0], [359.82217, 650631.0], [360.82538, 156822.0], [361.81924, 183510.0], [362.82257, 55454.0], [363.81616, 99003.0], [365.3201, 290424.0], [390.79776, 88649.0], [392.79419, 133375.0], [393.80002, 18889.0], [394.79114, 104713.0], [395.79706, 44485.0], [396.7883, 92216.0], [398.78491, 32389.0], [410.39124, 19141.0], [425.76611, 184224.0], [426.76935, 75381.0], [427.76276, 1402259.0], [428.76608, 195587.0], [429.75974, 1711690.0], [430.763, 57542.0], [431.75684, 1092960.0], [432.76032, 145693.0], [433.7536, 243125.0], [434.75699, 52471.0], [435.75064, 35264.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10Cl12", "inchikey": "GVYLCNUFSHDAAW-UHFFFAOYSA-N", "inchi": "", "smiles": "C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "num_peaks": "86", "compound_name": "Mirex", "retention_time": null, "retention_index": 2586.7, "precursor_mz": 512.64551, "collision_energy": "70eV", "peaks_json": [[94.96834, 231901.0], [95.96679, 126761.0], [105.93711, 88933.0], [112.45268, 97699.0], [113.45122, 98670.0], [116.90597, 399267.0], [117.93709, 138020.0], [118.90304, 580398.0], [118.9683, 136787.0], [119.93417, 90483.0], [119.99946, 233471.0], [120.90007, 142332.0], [129.93716, 356842.0], [130.93568, 199256.0], [131.93417, 280617.0], [140.90594, 594941.0], [141.93713, 197128.0], [142.903, 667466.0], [143.93416, 130109.0], [144.90006, 189489.0], [148.42004, 95552.0], [153.93707, 143383.0], [154.90294, 69390.0], [155.93411, 101282.0], [164.90588, 445254.0], [165.90451, 473129.0], [166.90294, 536820.0], [167.93407, 228847.0], [168.89995, 111627.0], [189.937, 273924.0], [190.90289, 100238.0], [191.93407, 207119.0], [200.88251, 362528.0], [201.87181, 178565.0], [202.87959, 338494.0], [204.87663, 103317.0], [224.90591, 108962.0], [226.90298, 92047.0], [234.84367, 2962400.0], [235.84578, 277015.0], [236.84068, 4542710.0], [237.84392, 421664.0], [238.83771, 3008444.0], [239.83984, 258351.0], [240.83473, 892376.0], [241.83685, 72354.0], [242.8318, 147848.0], [259.87488, 300924.0], [260.84091, 91831.0], [261.87189, 402656.0], [262.83816, 73682.0], [263.86905, 199623.0], [269.81265, 3570182.0], [270.81592, 217905.0], [271.80963, 6830630.0], [272.81296, 429664.0], [273.80661, 5130262.0], [274.80994, 336036.0], [275.80356, 2275102.0], [276.80682, 131951.0], [277.80063, 467431.0], [282.8436, 93393.0], [284.84073, 154617.0], [286.83789, 109277.0], [297.8486, 86899.0], [305.81241, 95847.0], [307.80951, 189381.0], [309.80652, 126769.0], [329.81238, 420944.0], [331.80939, 882280.0], [332.81229, 84265.0], [333.80643, 707434.0], [335.8035, 295819.0], [337.80054, 70572.0], [352.78116, 122592.0], [354.77832, 285214.0], [356.77527, 218370.0], [358.77249, 131841.0], [366.77832, 115510.0], [367.78613, 103137.0], [368.77554, 118290.0], [369.78293, 97713.0], [399.75009, 121119.0], [401.74728, 326085.0], [403.74429, 358929.0], [405.7413, 227519.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-CDRYSYESSA-N", "inchi": "", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98396": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03858": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04642": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "82.94498": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98396": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99962": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.9996": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96066": "Theoretical m/z 108.960634, Mass diff 0 (0.24 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99955": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96062": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96062": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92163": "Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "146.9762": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "156.93721": "Theoretical m/z 156.937311, Mass diff 0 (0.64 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True", "168.93727": "Theoretical m/z 168.937858, Mass diff 0 (0 ppm), Formula C5H4Cl3", "180.93718": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91392": "Theoretical m/z 216.913995, Mass diff 0 (0.35 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "69", "compound_name": "beta-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1775.6, "precursor_mz": 271.0274, "collision_energy": "70eV", "peaks_json": [[72.98396, 384169.0], [74.01509, 267435.0], [75.02296, 588821.0], [77.03858, 395642.0], [78.04642, 95462.0], [82.94498, 989318.0], [83.9761, 96051.0], [84.98396, 1295101.0], [85.97314, 88069.0], [86.98103, 359906.0], [86.99962, 832796.0], [88.99665, 169236.0], [95.9528, 306359.0], [97.94987, 198817.0], [98.9996, 303620.0], [100.99669, 93585.0], [108.96066, 2580232.0], [109.96398, 100678.0], [110.95768, 2025179.0], [110.99955, 261929.0], [112.00742, 248136.0], [112.9547, 428432.0], [112.99661, 137486.0], [120.96062, 684336.0], [121.96844, 259760.0], [122.95764, 421029.0], [123.96552, 163100.0], [126.99449, 126847.0], [128.00233, 110454.0], [129.0101, 226107.0], [132.96062, 381347.0], [133.96843, 107178.0], [134.95766, 307984.0], [136.97328, 85105.0], [139.00572, 349256.0], [141.00276, 117920.0], [142.92163, 294579.0], [144.91866, 404889.0], [145.96838, 1290939.0], [146.9157, 151827.0], [146.9762, 855403.0], [147.96541, 823903.0], [148.97325, 489367.0], [149.96242, 142266.0], [155.92937, 224069.0], [156.93721, 137466.0], [157.92648, 228874.0], [158.9343, 82047.0], [162.97112, 98488.0], [168.93727, 125504.0], [170.93431, 86533.0], [172.96669, 930803.0], [174.96376, 551988.0], [176.96089, 93954.0], [179.92955, 86736.0], [180.93718, 8005130.0], [181.94054, 631383.0], [182.93419, 7765628.0], [183.93758, 506364.0], [184.93121, 2517101.0], [185.93463, 164683.0], [186.92825, 261587.0], [216.91392, 3001600.0], [217.91725, 269600.0], [218.91092, 3878263.0], [219.91429, 286021.0], [220.90796, 1933846.0], [221.91126, 132336.0], [222.90498, 416786.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-SHFUYGGZSA-N", "inchi": "", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98394": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03855": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.0464": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "82.94496": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98394": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.9996": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99959": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96063": "Theoretical m/z 108.960634, Mass diff 0 (0.03 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99952": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96058": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96059": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.9216": "Theoretical m/z 142.921655, Mass diff 0 (0.38 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "146.97614": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "180.93713": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91385": "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "62", "compound_name": "alpha-1,2,3,4,5,6-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1732.4, "precursor_mz": 281.05096, "collision_energy": "70eV", "peaks_json": [[72.98394, 420973.0], [74.01508, 344355.0], [75.02293, 843391.0], [77.03855, 535540.0], [78.0464, 134448.0], [82.94496, 1033768.0], [84.98394, 1498352.0], [86.981, 417274.0], [86.9996, 897496.0], [88.99664, 136765.0], [91.05422, 141238.0], [93.0335, 138418.0], [95.95278, 331149.0], [97.94984, 194848.0], [98.99959, 284293.0], [108.96063, 2122936.0], [110.95766, 1887936.0], [110.99952, 418339.0], [112.0074, 320416.0], [112.95468, 384484.0], [120.96058, 866780.0], [121.96836, 235192.0], [122.95761, 529711.0], [126.99446, 199962.0], [128.00227, 215272.0], [129.0101, 309819.0], [132.96059, 347078.0], [133.96838, 129866.0], [134.95761, 296741.0], [139.00569, 506250.0], [141.00273, 159056.0], [142.9216, 246338.0], [144.91866, 470445.0], [145.96834, 1843600.0], [146.95738, 229861.0], [146.97614, 965175.0], [147.96538, 1286384.0], [148.97322, 400014.0], [149.96245, 225706.0], [155.92934, 537858.0], [157.92641, 531812.0], [159.92339, 157520.0], [162.97104, 179670.0], [172.96664, 1385287.0], [174.9637, 858189.0], [176.96086, 131355.0], [179.92934, 137941.0], [180.93713, 12834147.0], [181.94046, 970679.0], [182.93413, 12281422.0], [183.93747, 776387.0], [184.93117, 3885810.0], [185.93452, 272499.0], [186.92819, 359296.0], [215.90608, 134866.0], [216.91385, 3267066.0], [217.90314, 424734.0], [218.91086, 4126228.0], [219.91422, 304314.0], [220.9079, 2064129.0], [221.91126, 140613.0], [222.90491, 459059.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-GNIYUCBRSA-N", "inchi": "", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02291": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04638": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "82.94495": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98393": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.9996": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99956": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96062": "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "108.98389": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "110.99954": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96057": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96057": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92157": "Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "144.96039": "Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2", "146.97615": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "156.93715": "Theoretical m/z 156.937311, Mass diff 0 (1.02 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True", "180.93712": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91383": "Theoretical m/z 216.913995, Mass diff 0 (0.76 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "67", "compound_name": "Lindane", "retention_time": null, "retention_index": 1798.0, "precursor_mz": 281.05078, "collision_energy": "70eV", "peaks_json": [[72.98392, 346306.0], [74.01507, 283863.0], [75.02291, 827252.0], [77.03854, 521830.0], [78.04638, 120533.0], [82.94495, 880903.0], [84.98393, 1283124.0], [86.981, 343059.0], [86.9996, 769428.0], [88.99662, 143638.0], [93.03351, 162118.0], [95.04912, 101671.0], [95.95278, 318129.0], [97.94984, 188959.0], [98.99956, 272628.0], [108.96062, 2063400.0], [108.98389, 202040.0], [110.95764, 1817828.0], [110.99954, 428181.0], [112.00736, 345511.0], [112.95464, 433826.0], [112.99654, 200756.0], [120.96057, 767340.0], [121.96833, 230116.0], [122.9576, 476719.0], [123.96544, 138736.0], [126.99448, 167405.0], [128.00226, 153590.0], [129.01007, 358017.0], [132.96057, 325862.0], [133.96841, 103966.0], [134.95764, 253360.0], [139.00568, 578669.0], [141.0027, 190310.0], [142.92157, 253005.0], [144.91862, 383260.0], [144.96039, 150685.0], [145.96832, 1566089.0], [146.95738, 176457.0], [146.97615, 1077879.0], [147.96536, 1044378.0], [148.97318, 611728.0], [149.96242, 189060.0], [155.92929, 436670.0], [156.93715, 136258.0], [157.92636, 445280.0], [158.9342, 106663.0], [159.9234, 123390.0], [162.97105, 132617.0], [172.96664, 1083530.0], [174.9637, 670213.0], [179.92938, 105015.0], [180.93712, 10068607.0], [181.94046, 798400.0], [182.93411, 9692896.0], [183.93745, 680038.0], [184.93114, 3163616.0], [185.93451, 205882.0], [186.92819, 316104.0], [215.90605, 329321.0], [216.91383, 2616866.0], [217.90306, 588985.0], [218.91086, 3429776.0], [219.91414, 418581.0], [220.9079, 1628241.0], [221.91106, 141636.0], [222.90492, 363600.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-GPIVLXJGSA-N", "inchi": "", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98393": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01506": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "82.94495": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98393": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.9996": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99955": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96062": "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99952": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96056": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96057": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92157": "Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "146.9761": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "156.93709": "Theoretical m/z 156.937311, Mass diff 0 (1.41 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True", "180.93712": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91385": "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "64", "compound_name": "delta-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1842.6, "precursor_mz": 281.05093, "collision_energy": "70eV", "peaks_json": [[72.98393, 278143.0], [74.01506, 214194.0], [75.02293, 518013.0], [77.03854, 288799.0], [82.94495, 712050.0], [83.9761, 81808.0], [84.98393, 1053785.0], [86.98099, 275758.0], [86.9996, 633753.0], [88.9966, 125559.0], [95.95277, 237072.0], [97.94983, 124336.0], [98.99955, 187424.0], [108.96062, 1616225.0], [110.95763, 1228166.0], [110.99952, 191925.0], [112.00737, 242137.0], [112.95466, 285821.0], [112.99653, 120468.0], [120.96056, 649714.0], [121.96838, 177990.0], [122.95759, 395447.0], [123.96545, 109075.0], [126.9945, 130020.0], [128.00226, 120090.0], [129.01009, 229560.0], [131.08551, 86136.0], [132.09331, 286660.0], [132.96057, 241360.0], [134.9576, 175381.0], [139.00566, 284244.0], [141.0027, 97317.0], [142.92157, 225892.0], [144.91859, 316056.0], [145.96832, 1107286.0], [146.95737, 134826.0], [146.9761, 690179.0], [147.96533, 788565.0], [148.97316, 351841.0], [149.04472, 106503.0], [149.96242, 145401.0], [155.92929, 310095.0], [156.93709, 89162.0], [157.92638, 310487.0], [159.92337, 99730.0], [162.97104, 103588.0], [172.96663, 731409.0], [174.96368, 513795.0], [179.92935, 90047.0], [180.93712, 7675515.0], [181.94044, 604221.0], [182.93413, 7615834.0], [183.93747, 530051.0], [184.93115, 2379905.0], [185.93456, 150188.0], [186.92816, 261535.0], [215.90605, 242267.0], [216.91385, 2368914.0], [217.90308, 446416.0], [218.91084, 2981816.0], [219.91418, 321257.0], [220.9079, 1422470.0], [221.91119, 116297.0], [222.90492, 315058.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-DCLYFUHFSA-N", "inchi": "", "smiles": "Cl[C@H]1[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98395": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "82.94497": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98395": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99962": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99961": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96065": "Theoretical m/z 108.960634, Mass diff 0 (0.15 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99956": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96059": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.9606": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92163": "Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "144.96043": "Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2", "146.97615": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "180.93716": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.9139": "Theoretical m/z 216.913995, Mass diff 0 (0.44 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "66", "compound_name": "epsilon-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1865.9, "precursor_mz": 281.05087, "collision_energy": "70eV", "peaks_json": [[72.98395, 291741.0], [74.01508, 267745.0], [75.02293, 645762.0], [77.03857, 407601.0], [81.06989, 152702.0], [82.94497, 673940.0], [84.98395, 1035156.0], [86.98101, 283576.0], [86.99962, 618649.0], [88.99663, 125194.0], [91.05424, 106450.0], [93.06989, 158446.0], [95.08552, 100721.0], [95.9528, 233464.0], [97.94984, 143632.0], [98.99961, 194295.0], [105.06988, 296837.0], [108.96065, 1429628.0], [110.95767, 1247905.0], [110.99956, 295071.0], [112.00739, 221602.0], [112.95469, 275146.0], [112.99657, 128338.0], [120.96059, 716472.0], [121.96841, 174392.0], [122.95764, 459008.0], [123.96548, 95208.0], [126.99451, 163314.0], [128.00226, 160616.0], [129.0101, 267281.0], [132.9606, 235371.0], [134.95764, 169142.0], [139.00571, 368698.0], [141.00276, 121188.0], [142.92163, 271205.0], [144.91867, 401776.0], [144.96043, 140369.0], [145.96837, 1567280.0], [146.95738, 171615.0], [146.97615, 700540.0], [147.96539, 1041368.0], [148.97316, 376093.0], [149.96248, 177884.0], [155.92934, 407584.0], [157.92642, 407006.0], [159.92348, 130633.0], [162.97107, 132921.0], [172.96669, 1120919.0], [174.96374, 678249.0], [176.96088, 94831.0], [179.92947, 145486.0], [180.93716, 8989883.0], [181.94051, 719388.0], [182.93417, 8633910.0], [183.9375, 609149.0], [184.9312, 2783688.0], [185.93459, 191050.0], [186.92824, 299606.0], [215.9061, 371951.0], [216.9139, 1742588.0], [217.90309, 565640.0], [218.91093, 2216978.0], [219.90021, 362516.0], [220.90796, 1072220.0], [221.91115, 116501.0], [222.90498, 216193.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6HCl5", "inchikey": "CEOCDNVZRAIOQZ-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00726": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "94.96823": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "130.94487": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "142.94487": "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2", "166.92145": "Theoretical m/z 166.922208, Mass diff 0 (0 ppm), Formula C5H2Cl3", "176.90579": "Theoretical m/z 176.906015, Mass diff 0 (1.27 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True", "212.88248": "Theoretical m/z 212.882694, Mass diff 0 (1 ppm), SMILES *C=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True", "247.85138": "Theoretical m/z 247.851548, Mass diff 0 (0.68 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5]+, Rule of HR False"}, "num_peaks": "52", "compound_name": "Pentachlorobenzene", "retention_time": null, "retention_index": 1554.6, "precursor_mz": 247.85138, "collision_energy": "70eV", "peaks_json": [[73.00726, 304979.0], [73.04676, 364776.0], [83.9761, 512048.0], [88.9566, 338761.0], [89.95515, 291683.0], [94.96823, 264956.0], [95.97608, 393485.0], [105.9371, 341048.0], [106.93564, 482397.0], [107.97605, 3027434.0], [108.97946, 331676.0], [109.97312, 1002613.0], [117.93704, 980587.0], [119.9341, 638600.0], [123.92545, 374543.0], [124.92394, 502738.0], [125.92247, 345898.0], [130.94487, 272813.0], [141.93704, 1531404.0], [142.94487, 2193958.0], [143.93408, 1129393.0], [144.94188, 1369258.0], [158.93973, 314515.0], [166.92145, 483781.0], [168.91855, 400213.0], [176.90579, 1314124.0], [177.91357, 1846280.0], [178.9028, 1333999.0], [179.9106, 1770860.0], [180.89984, 516547.0], [181.90764, 582234.0], [195.92409, 324503.0], [197.92116, 242608.0], [212.88248, 2178814.0], [213.87181, 480949.0], [214.87953, 2892730.0], [215.88255, 382112.0], [216.87657, 1383853.0], [218.87372, 314371.0], [240.88866, 2019893.0], [242.88576, 2530689.0], [244.88281, 1256784.0], [246.8799, 262926.0], [247.85138, 14920448.0], [248.85472, 985790.0], [249.84834, 23894644.0], [250.8517, 1550090.0], [251.84531, 15203124.0], [252.84865, 896086.0], [253.84238, 4936534.0], [254.84575, 305542.0], [255.83942, 769271.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6Cl6", "inchikey": "CKAPSXZOOQJIBF-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"70.96829": "Theoretical m/z 70.968853, Mass diff 0 (0 ppm), Formula C3Cl", "94.96831": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "140.90594": "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3", "164.90585": "Theoretical m/z 164.906558, Mass diff 0 (0 ppm), Formula C5Cl3", "176.90585": "Theoretical m/z 176.906558, Mass diff 0 (0 ppm), Formula C6Cl3", "246.84361": "Theoretical m/z 246.843723, Mass diff 0 (0.46 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5-H]+, Rule of HR True", "281.81253": "Theoretical m/z 281.812562, Mass diff 0 (0.11 ppm), SMILES ClC=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6Cl6]+, Rule of HR False"}, "num_peaks": "50", "compound_name": "Hexachlorobenzene", "retention_time": null, "retention_index": 1744.5, "precursor_mz": 281.81253, "collision_energy": "70eV", "peaks_json": [[70.96829, 270855.0], [71.08552, 382184.0], [75.02605, 1021127.0], [87.04404, 610367.0], [88.45273, 156594.0], [89.03851, 155843.0], [94.96831, 460754.0], [96.98398, 331128.0], [105.93717, 655143.0], [106.93568, 804273.0], [107.93418, 431393.0], [117.9371, 752050.0], [119.93417, 461349.0], [129.9371, 239527.0], [131.93419, 184843.0], [140.90594, 464817.0], [141.9371, 3602775.0], [142.90298, 778037.0], [143.93411, 2203985.0], [144.93742, 252052.0], [145.93115, 332172.0], [164.90585, 200069.0], [166.90286, 191535.0], [176.90585, 1560908.0], [178.90289, 1562723.0], [180.89992, 497093.0], [197.13231, 210614.0], [211.87474, 2434128.0], [213.87176, 3006915.0], [214.87502, 194827.0], [215.86882, 1516281.0], [217.86581, 327010.0], [246.84361, 2669540.0], [248.84064, 4360202.0], [249.84308, 271439.0], [250.83769, 2734454.0], [252.8347, 890719.0], [274.84982, 224693.0], [276.84674, 342538.0], [278.84402, 236546.0], [281.81253, 7820156.0], [282.81589, 506675.0], [283.80948, 15203980.0], [284.81287, 989666.0], [285.80646, 12114351.0], [286.80984, 798560.0], [287.8035, 5219412.0], [288.80692, 310973.0], [289.80057, 1266524.0], [291.79761, 166467.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H8Cl4", "inchikey": "ZDYJWDIWLRZXDB-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02295": "Theoretical m/z 75.022928, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "122.99959": "Theoretical m/z 122.999605, Mass diff 0 (0.12 ppm), SMILES *C(*)(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True", "125.03858": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "137.03854": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "149.03854": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "163.05415": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "175.05405": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.0619": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03076": "Theoretical m/z 199.030908, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "211.0309": "Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl", "244.99204": "Theoretical m/z 244.991937, Mass diff 0 (0.42 ppm), SMILES *C(*)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H10Cl2-3H]+, Rule of HR True", "280.96878": "Theoretical m/z 280.968616, Mass diff 0 (0.58 ppm), SMILES *C(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H9Cl3-H]+, Rule of HR True", "315.93729": "Theoretical m/z 315.93747, Mass diff 0 (0.57 ppm), SMILES ClC(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H8Cl4]+, Rule of HR False"}, "num_peaks": "53", "compound_name": "2,4'-Dichlorodiphenyldichloroethylene", "retention_time": null, "retention_index": 2107.7, "precursor_mz": 315.93729, "collision_energy": "70eV", "peaks_json": [[74.01511, 394944.0], [75.02295, 444058.0], [86.01511, 178602.0], [87.02296, 949146.0], [88.03078, 337780.0], [98.01513, 347713.0], [99.02296, 498410.0], [105.01131, 1108692.0], [105.51301, 175727.0], [106.00983, 330483.0], [109.99178, 325102.0], [110.99029, 245844.0], [121.99178, 507204.0], [122.99959, 636034.0], [123.99815, 218896.0], [125.03858, 171452.0], [137.03854, 208042.0], [139.98009, 224579.0], [140.97861, 232773.0], [149.03854, 338464.0], [150.04634, 514923.0], [163.05415, 312895.0], [169.96837, 260238.0], [171.96541, 191752.0], [174.04633, 1201023.0], [175.05405, 981373.0], [176.0619, 4273755.0], [177.06526, 617277.0], [193.06473, 292976.0], [199.03076, 178828.0], [210.02303, 1979445.0], [211.0309, 597332.0], [212.02004, 633392.0], [213.02798, 194279.0], [244.99204, 292362.0], [245.99974, 16682564.0], [247.00301, 2590782.0], [247.99667, 10858925.0], [248.99998, 1604505.0], [249.99373, 1826956.0], [250.99702, 254898.0], [279.96072, 392015.0], [280.96878, 833549.0], [281.95779, 408405.0], [282.96579, 791907.0], [284.96292, 237202.0], [315.93729, 2722342.0], [316.94058, 387267.0], [317.9343, 3443356.0], [318.93765, 500840.0], [319.9313, 1639326.0], [320.93466, 240583.0], [321.92834, 344672.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10Cl4", "inchikey": "JWBOIMRXGHLCPP-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01508": "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "87.02294": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "102.0464": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "137.01518": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "139.05411": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "151.05408": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "163.05412": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "165.06973": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "176.0619": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06973": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07753": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "199.03073": "Theoretical m/z 199.030908, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "201.02777": "Theoretical m/z 201.023781, Mass diff -0.005 (0 ppm), Formula C10H11Cl2", "235.00748": "Theoretical m/z 235.007587, Mass diff 0 (0.46 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True"}, "num_peaks": "45", "compound_name": "2,4'-Dichlorodiphenyldichloroethane", "retention_time": null, "retention_index": 2185.6, "precursor_mz": 301.05832, "collision_energy": "70eV", "peaks_json": [[73.04679, 131354.0], [74.01508, 294517.0], [75.02293, 644146.0], [81.52684, 168585.0], [87.02294, 253354.0], [88.03076, 502348.0], [96.03378, 185607.0], [98.01511, 114628.0], [99.02293, 163054.0], [102.0464, 235660.0], [136.00738, 306702.0], [137.01518, 190389.0], [138.00444, 170033.0], [139.05411, 210713.0], [149.04478, 232713.0], [151.05408, 141817.0], [152.06187, 171356.0], [163.05412, 752376.0], [164.06189, 715588.0], [165.06973, 6513828.0], [166.0731, 892465.0], [174.04626, 200568.0], [176.0619, 1447570.0], [177.06973, 574752.0], [178.07753, 817903.0], [179.08101, 167836.0], [199.03073, 3164483.0], [200.0386, 2224420.0], [201.02777, 1337845.0], [202.03563, 809119.0], [203.039, 130910.0], [212.03862, 1373955.0], [213.04192, 258939.0], [214.03564, 441187.0], [225.04282, 242563.0], [227.03664, 199273.0], [235.00748, 11147123.0], [236.01079, 1229978.0], [237.00444, 7034778.0], [238.00777, 782476.0], [239.00148, 1067891.0], [239.09473, 170807.0], [245.99968, 129434.0], [247.99655, 148575.0], [299.06155, 178785.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9Cl5", "inchikey": "CVUGPAFCQJIYDT-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC=C(C=C1)C(C1=CC=CC=C1Cl)C(Cl)(Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01512": "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02296": "Theoretical m/z 75.022928, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "122.99962": "Theoretical m/z 122.999605, Mass diff 0 (0.13 ppm), SMILES *C(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True", "137.03857": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "151.05409": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "163.05417": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "165.06979": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "170.97615": "Theoretical m/z 170.976831, Mass diff 0 (0 ppm), Formula C8H5Cl2", "175.05412": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06195": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03081": "Theoretical m/z 199.030908, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "211.03131": "Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl", "232.992": "Theoretical m/z 232.992481, Mass diff 0 (0 ppm), Formula C13H7Cl2", "235.00755": "Theoretical m/z 235.007587, Mass diff 0 (0.16 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True", "280.96875": "Theoretical m/z 280.968622, Mass diff 0 (0.46 ppm), SMILES *C(*)(Cl)C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H11Cl3-3H]+, Rule of HR True"}, "num_peaks": "66", "compound_name": "2,4'-Dichlorodiphenyltrichloroethane", "retention_time": null, "retention_index": 2336.2, "precursor_mz": 321.92813, "collision_energy": "70eV", "peaks_json": [[74.01512, 136353.0], [75.02296, 246773.0], [81.52686, 99307.0], [87.02296, 170598.0], [88.03078, 237326.0], [95.08556, 54098.0], [96.03386, 84142.0], [98.01511, 73628.0], [99.02293, 133347.0], [105.01132, 139916.0], [106.00983, 68583.0], [122.99962, 112294.0], [136.00743, 264563.0], [137.03857, 91407.0], [138.00446, 122629.0], [139.0542, 70798.0], [149.0448, 101467.0], [150.04646, 108714.0], [151.05409, 63349.0], [162.04633, 55993.0], [163.05417, 408080.0], [164.06194, 426916.0], [165.06979, 2990469.0], [166.07317, 423620.0], [169.96838, 74595.0], [170.97615, 83307.0], [171.96542, 60952.0], [172.97319, 85674.0], [174.04628, 144912.0], [175.05412, 119578.0], [176.06195, 806894.0], [177.06525, 219859.0], [178.07756, 124331.0], [193.0648, 55929.0], [199.03081, 961054.0], [200.03867, 842271.0], [201.02788, 433569.0], [202.03577, 280363.0], [203.0389, 58632.0], [210.02304, 143105.0], [211.03131, 74063.0], [211.06042, 88326.0], [212.0387, 982343.0], [213.04192, 164529.0], [214.03571, 299552.0], [232.992, 56981.0], [235.00755, 5386767.0], [236.01086, 745878.0], [237.00452, 3435183.0], [238.00786, 476798.0], [239.00159, 583055.0], [240.00508, 74517.0], [245.9997, 865812.0], [247.00273, 174524.0], [247.99672, 583312.0], [248.99971, 114885.0], [249.99384, 103538.0], [280.96875, 119520.0], [281.97662, 202429.0], [282.96576, 137895.0], [283.97366, 175790.0], [284.9628, 60788.0], [285.97092, 53943.0], [315.93722, 135226.0], [317.93433, 160217.0], [319.9313, 74795.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl4O2", "inchikey": "QIKHBBZEUNSCAF-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC2=C(OC3=C(Cl)C(Cl)=CC=C3O2)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03859": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "84.98395": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "96.98401": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.0227": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "112.97882": "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO", "220.95566": "Theoretical m/z 220.956095, Mass diff 0 (0 ppm), Formula C11H3Cl2O", "228.93707": "Theoretical m/z 228.937858, Mass diff 0 (0 ppm), Formula C10H4Cl3", "256.93222": "Theoretical m/z 256.932773, Mass diff 0 (0 ppm), Formula C11H4Cl3O", "260.9263": "Theoretical m/z 260.927687, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O2", "284.92712": "Theoretical m/z 284.927143, Mass diff 0 (0.08 ppm), SMILES *C=1C(Cl)=CC=C2OC=3C=C(Cl)C=C(Cl)C3OC12, Annotation [C12H5Cl3O2-H]+, Rule of HR True", "319.89587": "Theoretical m/z 319.895997, Mass diff 0 (0.4 ppm), SMILES ClC=1C=C(Cl)C=2OC3=C(Cl)C(Cl)=CC=C3OC2C1, Annotation [C12H4Cl4O2]+, Rule of HR False"}, "num_peaks": "66", "compound_name": "1,2,7,9-Tetrachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2339.3, "precursor_mz": 319.89587, "collision_energy": "70eV", "peaks_json": [[70.07767, 2036.0], [77.03859, 6958.0], [82.07768, 3058.0], [83.97614, 6197.0], [84.98395, 11067.0], [92.06209, 4710.0], [96.98401, 13512.0], [97.98249, 7298.0], [99.0227, 4665.0], [104.06208, 6710.0], [105.06992, 5648.0], [106.07769, 2621.0], [109.10122, 2898.0], [112.97882, 2565.0], [114.97585, 3986.0], [115.05426, 5949.0], [121.0647, 23604.0], [124.03071, 3694.0], [131.08556, 4713.0], [146.07253, 2568.0], [150.04442, 6189.0], [157.10101, 2073.0], [157.99173, 5469.0], [159.94757, 9133.0], [160.94627, 7867.0], [166.07744, 4011.0], [167.05536, 4300.0], [169.03456, 3674.0], [173.13238, 2633.0], [184.08829, 6706.0], [192.98012, 2529.0], [193.96837, 54233.0], [194.9959, 2409.0], [195.96542, 39275.0], [196.97511, 4054.0], [197.13187, 2283.0], [207.03224, 3611.0], [207.10199, 3165.0], [208.03175, 2517.0], [220.95566, 2357.0], [225.04289, 13755.0], [227.92934, 4071.0], [228.93707, 5130.0], [230.93425, 12714.0], [230.9808, 2425.0], [239.17924, 2598.0], [256.93222, 52443.0], [257.93555, 8501.0], [258.92932, 44747.0], [260.9263, 32075.0], [262.92346, 2084.0], [268.97861, 2141.0], [282.05096, 2501.0], [283.03036, 2806.0], [284.92712, 22368.0], [286.92426, 21218.0], [288.92075, 6964.0], [319.89587, 68609.0], [320.89963, 19553.0], [321.89291, 201528.0], [322.89581, 15220.0], [323.88989, 78287.0], [324.89316, 4390.0], [325.88702, 5397.0], [356.07016, 17772.0], [400.98398, 2025.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3", "inchikey": "BZTYNSQSZHARAZ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02294": "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01508": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "99.02292": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "123.02289": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "125.03858": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "149.03853": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "151.05411": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "185.01515": "Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C(*)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H9Cl-3H]+, Rule of HR True", "220.99208": "Theoretical m/z 220.991932, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(C(Cl)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True", "255.96072": "Theoretical m/z 255.960786, Mass diff 0 (0.26 ppm), SMILES ClC=1C=CC(=CC1)C2=CC=C(Cl)C=C2Cl, Annotation [C12H7Cl3]+, Rule of HR False"}, "num_peaks": "40", "compound_name": "2,4,4'-Trichlorobiphenyl", "retention_time": null, "retention_index": 1905.2, "precursor_mz": 255.96072, "collision_energy": "70eV", "peaks_json": [[74.01511, 362321.0], [75.02294, 807502.0], [85.00729, 127419.0], [86.01508, 162282.0], [87.02295, 136960.0], [92.00346, 162225.0], [93.01131, 624346.0], [94.00983, 177287.0], [98.01511, 348515.0], [99.02292, 371828.0], [109.99179, 509319.0], [110.99031, 437917.0], [122.01505, 173550.0], [123.02289, 264199.0], [124.03074, 121914.0], [125.03858, 164032.0], [149.03853, 339675.0], [150.04633, 2123600.0], [151.05411, 1159387.0], [152.05743, 136887.0], [160.00731, 174886.0], [169.0647, 381472.0], [179.06027, 251090.0], [184.00728, 147058.0], [185.01515, 189170.0], [186.02295, 7140482.0], [187.02626, 968763.0], [188.01996, 2351637.0], [189.0233, 237938.0], [219.98402, 467887.0], [220.99208, 328157.0], [221.98102, 380332.0], [222.98904, 230166.0], [255.96072, 10793160.0], [256.96405, 1401491.0], [257.9577, 10422625.0], [258.96109, 1264260.0], [259.95474, 3346546.0], [260.95807, 411088.0], [261.95181, 365239.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "LAHWLEDBADHJGA-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00732": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01511": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02298": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00733": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98405": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98404": "Theoretical m/z 108.983957, Mass diff 0 (0.76 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "119.99942": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "121.00726": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02295": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "137.03868": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "147.02287": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03859": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99957": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97646": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "288.91412": "Theoretical m/z 288.91399, Mass diff 0 (0.45 ppm), SMILES *C1=CC(Cl)=C(C=C1Cl)C2=CC(Cl)=CC=C2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True", "323.88284": "Theoretical m/z 323.882844, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "81", "compound_name": "2,2',4,5,5'-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2135.0, "precursor_mz": 323.88284, "collision_energy": "70eV", "peaks_json": [[73.00732, 49115.0], [73.04685, 53340.0], [73.51125, 59996.0], [74.01511, 165272.0], [75.02298, 48845.0], [85.00733, 94807.0], [86.01511, 78988.0], [91.49956, 51376.0], [92.0035, 259166.0], [92.5052, 52327.0], [93.00208, 85932.0], [96.98405, 71619.0], [98.01518, 260689.0], [99.02298, 131533.0], [107.9762, 83899.0], [108.98404, 404978.0], [109.98254, 309832.0], [110.98106, 104312.0], [119.99942, 47711.0], [121.00726, 59211.0], [122.01511, 204103.0], [123.02295, 133375.0], [126.97234, 511145.0], [127.97086, 576667.0], [128.4725, 63082.0], [128.96938, 164455.0], [131.9762, 63983.0], [137.03868, 49392.0], [143.95284, 77054.0], [144.45683, 45391.0], [144.95134, 157259.0], [145.45546, 54036.0], [146.01509, 188732.0], [147.02287, 185153.0], [148.03073, 179377.0], [149.03859, 224942.0], [157.99167, 61544.0], [161.94116, 68060.0], [162.93964, 75797.0], [163.9382, 67183.0], [181.99173, 80837.0], [182.99957, 204808.0], [184.00738, 1189237.0], [184.9966, 49662.0], [185.01071, 197139.0], [186.0044, 413810.0], [187.00778, 48114.0], [193.96841, 54801.0], [205.92654, 60721.0], [217.96851, 416228.0], [218.97646, 315808.0], [219.96552, 305748.0], [220.97353, 187740.0], [221.96256, 73169.0], [236.98686, 72373.0], [238.98399, 48982.0], [246.9825, 79209.0], [253.94518, 3888313.0], [254.94844, 421478.0], [255.94218, 3700773.0], [256.9455, 395366.0], [257.93924, 1194810.0], [258.9426, 90453.0], [259.93628, 133179.0], [287.90637, 54496.0], [288.91412, 1152832.0], [289.91681, 180443.0], [290.91113, 1581260.0], [291.91388, 164712.0], [292.9082, 700410.0], [293.91098, 62132.0], [294.90521, 164324.0], [323.88284, 2519352.0], [324.8862, 253157.0], [325.87982, 4484672.0], [326.88315, 453855.0], [327.8768, 2812167.0], [328.88016, 331733.0], [329.87387, 899687.0], [330.87717, 113344.0], [331.87085, 152004.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "SXZSFWHOSHAKMN-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01506": "Theoretical m/z 74.015103, Mass diff 0 (0.58 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "85.00724": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01505": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.02291": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98394": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "123.0228": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98389": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03848": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99936": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97614": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "323.88257": "Theoretical m/z 323.882844, Mass diff 0 (0.85 ppm), SMILES ClC=1C=CC(=CC1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "58", "compound_name": "2,3',4,4',5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2262.5, "precursor_mz": 323.88257, "collision_energy": "70eV", "peaks_json": [[74.01506, 121761.0], [85.00724, 50108.0], [86.01505, 74621.0], [92.00343, 189857.0], [93.00198, 69927.0], [98.01509, 182582.0], [99.02291, 88572.0], [107.97611, 56733.0], [108.98394, 260170.0], [109.98245, 208258.0], [122.015, 124258.0], [123.0228, 88868.0], [126.97224, 372193.0], [127.47389, 58260.0], [127.97074, 327513.0], [128.96925, 78844.0], [132.98389, 52453.0], [143.95276, 68973.0], [144.9512, 101142.0], [146.01497, 87971.0], [147.0228, 119807.0], [148.03061, 117157.0], [149.03848, 150431.0], [162.93951, 64638.0], [181.99155, 57645.0], [182.99936, 127651.0], [184.00722, 833968.0], [185.01054, 166521.0], [186.00423, 268578.0], [203.92932, 79849.0], [205.92633, 77316.0], [217.96829, 343836.0], [218.97614, 174083.0], [219.96532, 244678.0], [220.97337, 115430.0], [221.96231, 54197.0], [236.98679, 89669.0], [246.98233, 69443.0], [253.94498, 2202976.0], [254.94827, 311280.0], [255.94197, 1979242.0], [256.94528, 280347.0], [257.93903, 611890.0], [258.94235, 83724.0], [259.93622, 52433.0], [287.90594, 47028.0], [289.90302, 131453.0], [290.91144, 53359.0], [291.91907, 91471.0], [323.88257, 2916298.0], [324.88596, 383362.0], [325.87955, 4664260.0], [326.88287, 585781.0], [327.87649, 2744785.0], [328.87982, 371195.0], [329.87357, 928666.0], [330.8768, 124664.0], [331.87054, 133304.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "RPUMZMSNLZHIGZ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "108.98397": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "120.98383": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "121.00719": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02286": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98392": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03859": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "144.98379": "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl", "147.02281": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98378": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "170.99942": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "180.96053": "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "204.91838": "Theoretical m/z 204.914536, Mass diff -0.004 (0 ppm), Formula C5H5Cl4", "216.96054": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "322.87479": "Theoretical m/z 322.875019, Mass diff 0 (0.71 ppm), SMILES *C=1C=C(Cl)C(=CC1Cl)C=2C=CC(Cl)=C(Cl)C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84372": "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=C(Cl)C1Cl)C2=CC(Cl)=C(Cl)C=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "94", "compound_name": "2,2',3,4,4',5'-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2356.3, "precursor_mz": 357.84372, "collision_energy": "70eV", "peaks_json": [[73.04677, 37322.0], [74.01508, 72012.0], [83.97615, 65446.0], [85.00729, 78595.0], [86.01507, 66445.0], [90.49171, 37211.0], [91.05424, 37488.0], [91.49025, 34765.0], [98.01511, 172025.0], [107.97614, 49246.0], [108.48, 59586.0], [108.98397, 318358.0], [109.47859, 71962.0], [109.98247, 259236.0], [119.97612, 55278.0], [120.98383, 37309.0], [121.00719, 64004.0], [122.01503, 147119.0], [123.02286, 50120.0], [125.96446, 166625.0], [126.96297, 137117.0], [127.96152, 53454.0], [131.97612, 90947.0], [132.98392, 99028.0], [137.03859, 34213.0], [143.95274, 477648.0], [144.45442, 39984.0], [144.95125, 623040.0], [144.98379, 36440.0], [145.45291, 63006.0], [145.94977, 266997.0], [146.015, 149023.0], [146.45143, 35546.0], [146.94829, 47659.0], [147.02281, 93557.0], [148.03059, 101898.0], [149.04475, 43584.0], [156.98378, 37056.0], [157.99165, 61243.0], [161.43738, 36083.0], [161.93176, 63881.0], [162.43587, 58508.0], [170.99942, 34702.0], [179.92001, 102524.0], [180.91856, 121919.0], [180.96053, 40100.0], [181.91713, 37788.0], [181.99161, 246728.0], [182.9994, 191896.0], [183.98871, 96091.0], [184.99641, 39095.0], [203.92938, 41978.0], [204.91838, 34124.0], [215.95274, 40255.0], [216.96054, 91272.0], [217.96837, 1054255.0], [218.97166, 204929.0], [219.96539, 671639.0], [220.96874, 80982.0], [221.96242, 111605.0], [225.0428, 37277.0], [227.92924, 48760.0], [229.92635, 43381.0], [237.89034, 38952.0], [239.8875, 62659.0], [251.92935, 229459.0], [252.93759, 212847.0], [253.92645, 220901.0], [254.93457, 204139.0], [256.93176, 63527.0], [287.9061, 2293216.0], [288.90939, 308496.0], [289.90311, 2906178.0], [290.90637, 378323.0], [291.90015, 1211029.0], [292.90338, 182757.0], [293.89722, 304835.0], [294.90036, 38263.0], [322.87479, 486244.0], [323.87903, 84400.0], [324.87183, 781733.0], [325.87616, 58304.0], [326.86887, 491506.0], [327.87302, 57032.0], [328.86588, 149591.0], [357.84372, 1755078.0], [358.84705, 227966.0], [359.84067, 3308778.0], [360.84402, 427879.0], [361.83768, 2589457.0], [362.8411, 338154.0], [363.83466, 1091533.0], [364.83798, 147240.0], [365.8316, 254076.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "MVWHGTYKUMDIHL-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00729": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00727": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98402": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02289": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98398": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "120.98393": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "121.00719": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02285": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98392": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03854": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "144.98401": "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl", "147.02286": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98386": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "168.98369": "Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl", "170.99942": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "178.92154": "Theoretical m/z 178.921665, Mass diff 0 (0.7 ppm), SMILES *C=1C=C(Cl)C(Cl)=CC1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True", "180.96054": "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2", "182.99937": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96065": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "322.87488": "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84375": "Theoretical m/z 357.843873, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "118", "compound_name": "2,2',4,4',5,5'-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2293.5, "precursor_mz": 367.8283, "collision_energy": "70eV", "peaks_json": [[73.00729, 49024.0], [73.04681, 57476.0], [73.5112, 29476.0], [74.01509, 67967.0], [83.97617, 56218.0], [85.00727, 64327.0], [86.0151, 55344.0], [90.49173, 44002.0], [90.99567, 32472.0], [91.05427, 27277.0], [91.49959, 30919.0], [96.98402, 30930.0], [98.01512, 133004.0], [99.02289, 39595.0], [107.97611, 84343.0], [108.48003, 50116.0], [108.98398, 298489.0], [109.48566, 54479.0], [109.9825, 215494.0], [110.98105, 61171.0], [119.97614, 49388.0], [120.98393, 29741.0], [121.00719, 51469.0], [122.01508, 119989.0], [123.02285, 49211.0], [125.96448, 145901.0], [126.96298, 139985.0], [127.96149, 45906.0], [131.97614, 77638.0], [132.98392, 81237.0], [133.97311, 43869.0], [134.98088, 36438.0], [137.03854, 32557.0], [143.95279, 426571.0], [144.45441, 46231.0], [144.95128, 518072.0], [144.98401, 28770.0], [145.45294, 59909.0], [145.9498, 375499.0], [146.01502, 146001.0], [146.4514, 27963.0], [146.94827, 51493.0], [147.02286, 155576.0], [148.03067, 82838.0], [149.04477, 38976.0], [155.97597, 38072.0], [156.98386, 37017.0], [157.99165, 46142.0], [160.93318, 31362.0], [161.43715, 39863.0], [161.9317, 55568.0], [162.43587, 60388.0], [162.93028, 40911.0], [163.43442, 39603.0], [168.98369, 38898.0], [170.99942, 33348.0], [178.92154, 37180.0], [179.9201, 61517.0], [180.91866, 105500.0], [180.96054, 47535.0], [181.91719, 31389.0], [181.99167, 171559.0], [182.99937, 165339.0], [183.98871, 80929.0], [184.99661, 45156.0], [191.95267, 32998.0], [193.94952, 25740.0], [201.01007, 28268.0], [203.92946, 46036.0], [204.91864, 27706.0], [205.92651, 44218.0], [215.9528, 32365.0], [216.96065, 79414.0], [217.96841, 914005.0], [218.97163, 174850.0], [219.96542, 573949.0], [220.96875, 82699.0], [221.96249, 94643.0], [225.04279, 34534.0], [227.9294, 34191.0], [229.92654, 34162.0], [234.97116, 27562.0], [237.8904, 26616.0], [239.88756, 32340.0], [251.92949, 188559.0], [252.93764, 185949.0], [253.9265, 225013.0], [254.93463, 178664.0], [255.92358, 91846.0], [256.93185, 63653.0], [270.94806, 36967.0], [272.94516, 26749.0], [280.94339, 29758.0], [287.90616, 1931071.0], [288.90942, 262630.0], [289.90314, 2492554.0], [290.90637, 318058.0], [291.90021, 1180105.0], [292.90341, 148383.0], [293.89728, 267800.0], [294.90008, 29057.0], [322.87488, 566478.0], [323.87881, 99462.0], [324.87186, 932705.0], [325.87595, 121902.0], [326.8689, 579577.0], [327.87176, 72427.0], [328.86597, 185670.0], [330.86307, 28803.0], [357.84375, 1294426.0], [358.84711, 162895.0], [359.84073, 2498988.0], [360.84415, 310415.0], [361.83774, 1928409.0], [362.8411, 245951.0], [363.83472, 820674.0], [364.83807, 103641.0], [365.8316, 195654.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "WBHQEUPUMONIKF-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00728": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00726": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "97.00721": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "106.94494": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "108.98386": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "109.00729": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "119.99937": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "121.00717": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "130.94495": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "132.98379": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "142.94493": "Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "147.02278": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98387": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "166.94495": "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2", "180.98386": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "204.96051": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "214.92139": "Theoretical m/z 214.922208, Mass diff 0 (0 ppm), Formula C9H2Cl3", "216.96066": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "286.89841": "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4", "356.83578": "Theoretical m/z 356.836048, Mass diff 0 (0.75 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.80481": "Theoretical m/z 391.804902, Mass diff 0 (0.23 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "122", "compound_name": "2,2',3,4,4',5,5'-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2504.8, "precursor_mz": 391.80481, "collision_energy": "70eV", "peaks_json": [[73.00728, 35826.0], [73.0468, 39971.0], [74.01507, 30362.0], [83.97613, 42210.0], [85.00726, 39218.0], [86.01507, 36870.0], [89.98776, 40502.0], [90.49173, 45364.0], [90.99559, 27944.0], [91.05424, 30969.0], [95.9761, 22043.0], [97.00721, 20897.0], [98.01511, 61238.0], [106.94494, 23188.0], [107.47217, 27740.0], [107.97608, 102915.0], [108.47995, 57727.0], [108.98386, 33828.0], [109.00729, 67820.0], [110.0151, 58007.0], [117.9371, 21693.0], [119.9761, 44531.0], [119.99937, 54729.0], [121.00717, 34394.0], [122.01507, 72476.0], [125.46052, 34042.0], [125.96443, 203426.0], [126.45897, 55841.0], [126.96295, 200972.0], [127.46461, 34183.0], [127.96147, 56168.0], [130.94495, 26910.0], [131.9761, 86933.0], [132.98379, 60059.0], [133.97319, 34141.0], [141.9371, 26207.0], [142.94493, 112323.0], [143.94345, 129582.0], [143.976, 29648.0], [144.94194, 57527.0], [146.01498, 170141.0], [147.02278, 73125.0], [155.97597, 41708.0], [156.98387, 30091.0], [157.97296, 26358.0], [160.93321, 275102.0], [161.43491, 39307.0], [161.93175, 455646.0], [162.43341, 49854.0], [162.93027, 222075.0], [163.43188, 35040.0], [163.92874, 87935.0], [166.94495, 27256.0], [167.9761, 40242.0], [168.94196, 23075.0], [178.41779, 25465.0], [178.91216, 42363.0], [179.41618, 34941.0], [179.91072, 44525.0], [179.97597, 100996.0], [180.41473, 45014.0], [180.98386, 75325.0], [181.99155, 179822.0], [182.99496, 33027.0], [191.95273, 42602.0], [193.94974, 25912.0], [195.9019, 31066.0], [196.90054, 74280.0], [197.89903, 56754.0], [198.89754, 38073.0], [203.92952, 26883.0], [204.96051, 26554.0], [206.9763, 20614.0], [214.92139, 24094.0], [215.95273, 137657.0], [216.96066, 114687.0], [217.94974, 119056.0], [218.95775, 78085.0], [219.94693, 30079.0], [237.8904, 20626.0], [251.92937, 726661.0], [252.93256, 139554.0], [253.92639, 717337.0], [254.92966, 96889.0], [255.92346, 195870.0], [256.92676, 31453.0], [261.89026, 21240.0], [263.88751, 32346.0], [285.89047, 103154.0], [286.89841, 153754.0], [287.88745, 151855.0], [288.89545, 191413.0], [289.88464, 85894.0], [290.89255, 94385.0], [291.90131, 37011.0], [321.86694, 1209727.0], [322.87012, 160656.0], [323.86392, 1933824.0], [324.8671, 247500.0], [325.86096, 1138098.0], [326.8641, 153575.0], [327.85797, 360189.0], [328.86121, 50951.0], [329.85492, 25574.0], [356.83578, 309802.0], [357.84088, 47489.0], [358.83282, 517099.0], [359.83777, 90974.0], [360.82986, 440087.0], [361.83398, 69329.0], [362.82694, 180250.0], [363.83026, 22548.0], [364.82376, 28817.0], [391.80481, 803866.0], [392.80817, 104528.0], [393.80167, 1690056.0], [394.80502, 232676.0], [395.79871, 1517478.0], [396.80212, 216255.0], [397.79572, 817244.0], [398.79916, 119227.0], [399.79269, 220494.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "HCWZEPKLWVAEOV-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00728": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.0229": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "96.98392": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02289": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98396": "Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02286": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "135.02289": "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3", "144.96051": "Theoretical m/z 144.960636, Mass diff 0 (0.87 ppm), SMILES *C1=CC(Cl)=CC=C1Cl, Annotation [C6H4Cl2-H]+, Rule of HR True", "146.99942": "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl", "147.02281": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03848": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "158.99947": "Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl", "185.01506": "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl", "254.95282": "Theoretical m/z 254.952961, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92169": "Theoretical m/z 289.921815, Mass diff 0 (0.43 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "70", "compound_name": "2,2',5,5'-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1967.4, "precursor_mz": 289.92169, "collision_energy": "70eV", "peaks_json": [[72.98392, 71693.0], [73.0468, 80242.0], [74.01507, 336544.0], [75.02293, 367713.0], [85.00728, 138714.0], [86.01507, 161851.0], [87.0229, 93097.0], [92.00343, 567988.0], [92.50509, 85530.0], [93.00199, 198648.0], [96.98392, 115879.0], [98.01507, 404479.0], [99.02289, 308638.0], [106.51041, 78043.0], [108.98396, 201972.0], [109.99176, 853173.0], [110.49343, 97244.0], [110.99026, 579734.0], [111.98881, 85321.0], [122.01504, 252879.0], [123.02286, 360572.0], [124.0307, 133618.0], [126.97225, 267640.0], [127.47623, 73300.0], [127.97077, 254758.0], [128.4747, 72290.0], [128.96934, 80746.0], [135.02289, 83372.0], [144.96051, 112378.0], [145.95906, 116038.0], [146.01498, 100325.0], [146.99942, 129562.0], [147.02281, 222398.0], [148.03059, 135381.0], [149.03848, 557144.0], [150.04626, 1694279.0], [151.04958, 235049.0], [158.99947, 82437.0], [160.00728, 74173.0], [169.96825, 89886.0], [184.00725, 795416.0], [185.01506, 544444.0], [186.00429, 337156.0], [187.01213, 154308.0], [193.96826, 82187.0], [203.02562, 305147.0], [205.02272, 95630.0], [213.02127, 202593.0], [219.98395, 7135788.0], [220.98724, 927331.0], [221.98093, 4612360.0], [222.98428, 591045.0], [223.97798, 763507.0], [224.98137, 92759.0], [253.94502, 129445.0], [254.95282, 3046484.0], [255.95593, 477836.0], [256.94983, 2943332.0], [257.95288, 384284.0], [258.94696, 913976.0], [259.94989, 106619.0], [260.94409, 100056.0], [289.92169, 4850866.0], [290.92505, 625450.0], [291.91867, 6226534.0], [292.92203, 807667.0], [293.91571, 2993889.0], [294.91898, 378662.0], [295.91266, 648459.0], [296.91586, 79360.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "CKUBKYSLNCKBOI-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=CC(=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01507": "Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02292": "Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00725": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01504": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02292": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "96.98399": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02291": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98396": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "111.02286": "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3", "123.02286": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "182.99928": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "185.01514": "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl", "218.97629": "Theoretical m/z 218.976281, Mass diff 0 (0.04 ppm), SMILES *C=1C=CC=C(C1)C2=C(*)C=C(Cl)C=C2Cl, Annotation [C12H8Cl2-3H]+, Rule of HR True", "254.95299": "Theoretical m/z 254.952961, Mass diff 0 (0.12 ppm), SMILES *C=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92172": "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "61", "compound_name": "2,3',4,6-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1958.0, "precursor_mz": 289.92172, "collision_energy": "70eV", "peaks_json": [[74.01507, 168854.0], [75.02292, 192552.0], [85.00725, 77142.0], [86.01504, 81705.0], [87.02292, 61389.0], [92.00343, 345697.0], [93.00201, 111447.0], [96.98399, 67706.0], [98.01508, 239063.0], [99.02291, 155481.0], [108.98396, 127841.0], [109.99177, 414078.0], [110.99027, 278224.0], [111.02286, 62866.0], [121.02834, 84986.0], [122.01504, 148529.0], [123.02286, 210108.0], [124.03072, 54174.0], [126.97225, 181145.0], [127.47397, 57521.0], [127.97076, 165187.0], [128.9693, 58802.0], [146.015, 98418.0], [147.0228, 89928.0], [147.06548, 86753.0], [148.03066, 69753.0], [149.02322, 1010868.0], [150.04628, 971692.0], [151.04956, 137323.0], [160.0072, 56012.0], [177.09088, 57300.0], [182.99928, 55799.0], [184.00726, 527912.0], [185.01514, 327636.0], [186.00426, 222024.0], [187.01215, 91797.0], [193.9682, 60086.0], [203.02564, 159382.0], [205.02277, 57946.0], [205.08565, 57595.0], [213.02129, 110882.0], [218.97629, 61407.0], [219.98398, 3719134.0], [220.98724, 579427.0], [221.98097, 2286110.0], [222.98425, 322337.0], [223.97798, 390997.0], [253.94499, 148375.0], [254.95299, 329668.0], [255.94209, 187557.0], [256.94998, 349915.0], [257.9393, 94393.0], [258.94702, 103314.0], [289.92172, 4329966.0], [290.92511, 612410.0], [291.9187, 5407150.0], [292.92203, 783945.0], [293.91571, 2553950.0], [294.91888, 377218.0], [295.91263, 535235.0], [296.91598, 73875.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "HDULUCZRGGWTMZ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00727": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.02289": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98393": "Theoretical m/z 108.983957, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02285": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "144.9839": "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl", "146.99951": "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03845": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "185.01498": "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl", "254.9529": "Theoretical m/z 254.952961, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=C(Cl)C=C(Cl)C2, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92172": "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "51", "compound_name": "2,3',5',6-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1964.7, "precursor_mz": 289.92172, "collision_energy": "70eV", "peaks_json": [[74.01507, 4419034.0], [75.02293, 6029389.0], [85.00727, 2330167.0], [86.01507, 2539083.0], [92.00343, 10022139.0], [93.00198, 3206603.0], [98.01509, 7002333.0], [99.02289, 5541008.0], [108.98393, 1858136.0], [109.99176, 9472445.0], [110.99026, 7249389.0], [122.01502, 2568782.0], [123.02285, 6152980.0], [126.97224, 4695100.0], [127.47616, 1590950.0], [127.97076, 4936486.0], [128.47467, 1699812.0], [144.9839, 1557854.0], [146.01492, 1600908.0], [146.99951, 1744582.0], [147.0228, 3618044.0], [148.03066, 2657064.0], [149.03845, 9980351.0], [150.04626, 28800946.0], [151.04962, 2782250.0], [169.96837, 1575990.0], [184.00726, 15267581.0], [185.01498, 10438484.0], [186.0043, 6247950.0], [187.01201, 3361732.0], [203.02566, 2998792.0], [219.98396, 114490120.0], [220.98727, 15845796.0], [221.98094, 75084184.0], [222.98424, 10050279.0], [223.97798, 12443963.0], [224.98134, 1557077.0], [253.94496, 3163522.0], [254.9529, 17607464.0], [255.94205, 5443356.0], [256.94998, 17173664.0], [257.95276, 3018352.0], [258.94696, 5393340.0], [289.92172, 122066280.0], [290.92508, 15353658.0], [291.9187, 154295952.0], [292.92203, 20451212.0], [293.91568, 61936836.0], [294.91894, 9001801.0], [295.91263, 11631765.0], [296.91598, 1904012.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "SUOAMBOBSWRMNQ-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00729": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98399": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98399": "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "120.98395": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "123.02289": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98396": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03859": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "147.02284": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.0385": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "158.9995": "Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl", "182.99951": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.9764": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "288.914": "Theoretical m/z 288.91399, Mass diff 0 (0.04 ppm), SMILES *C1=C(Cl)C=C(Cl)C=C1C=2C=CC(Cl)=CC2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True", "323.88272": "Theoretical m/z 323.882844, Mass diff 0 (0.38 ppm), SMILES ClC=1C=CC(=C(Cl)C1)C2=CC(Cl)=CC(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "89", "compound_name": "2,2',3,4',5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2134.2, "precursor_mz": 323.88272, "collision_energy": "70eV", "peaks_json": [[73.00729, 1413012.0], [73.5112, 828937.0], [74.0151, 2308691.0], [75.02293, 862082.0], [83.97614, 948542.0], [85.00729, 1343116.0], [86.01511, 1285818.0], [91.49956, 828504.0], [92.00346, 4153861.0], [92.50514, 619015.0], [93.00204, 1172871.0], [96.98399, 1005127.0], [98.01511, 3613357.0], [99.02293, 1828363.0], [107.97612, 1159370.0], [108.98399, 5734263.0], [109.48568, 742034.0], [109.98249, 4221164.0], [110.981, 1390199.0], [119.97619, 789206.0], [120.98395, 882507.0], [122.01507, 3084588.0], [123.02289, 2629704.0], [124.03074, 616613.0], [126.97229, 8263970.0], [127.47397, 1095289.0], [127.9708, 8049811.0], [128.47246, 890525.0], [128.96932, 2529931.0], [131.97607, 880075.0], [132.98396, 1166189.0], [134.01502, 785739.0], [134.981, 694237.0], [137.03859, 789862.0], [143.95277, 1944843.0], [144.45679, 667913.0], [144.95129, 2619597.0], [145.45532, 834756.0], [145.94984, 1074221.0], [146.01508, 3121011.0], [147.02284, 2908670.0], [148.03067, 2710110.0], [149.0385, 3709466.0], [157.99167, 883768.0], [158.9995, 623553.0], [162.93959, 939836.0], [163.93811, 645968.0], [181.99165, 1207834.0], [182.99951, 3261786.0], [184.00729, 18871096.0], [185.01062, 3407926.0], [186.00435, 6227024.0], [187.00768, 727016.0], [193.96832, 875071.0], [205.92641, 584848.0], [217.96838, 6022010.0], [218.9764, 5208298.0], [219.96542, 4627166.0], [220.97346, 3082795.0], [221.96242, 1099147.0], [222.97046, 618837.0], [236.98692, 1136109.0], [238.98372, 682602.0], [246.98245, 1204291.0], [248.97952, 815047.0], [253.94508, 57280164.0], [254.94836, 7761293.0], [255.94206, 55440044.0], [256.9454, 7009622.0], [257.93912, 17478932.0], [258.94244, 2150148.0], [259.93622, 2007112.0], [287.90591, 785468.0], [288.914, 23386100.0], [289.9169, 3832980.0], [290.91101, 29685224.0], [291.91394, 4005193.0], [292.90805, 14183492.0], [293.9111, 1775306.0], [294.90497, 2984590.0], [323.88272, 35021692.0], [324.88605, 4293714.0], [325.87967, 55625832.0], [326.883, 7154100.0], [327.87665, 34696428.0], [328.87997, 4499654.0], [329.87372, 11441034.0], [330.87711, 1418243.0], [331.87076, 1811195.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "BQENMISTWGTJIJ-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01507": "Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02294": "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00728": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01508": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98396": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "123.02287": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.9839": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.0385": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99945": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97638": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "323.88266": "Theoretical m/z 323.882844, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=C(C1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "58", "compound_name": "2,3,3',4,5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2258.7, "precursor_mz": 323.88266, "collision_energy": "70eV", "peaks_json": [[74.01507, 1480924.0], [75.02294, 969196.0], [85.00728, 921775.0], [86.01508, 788128.0], [92.00344, 3230023.0], [93.00199, 968051.0], [98.01511, 2377935.0], [99.0229, 1229602.0], [107.97609, 1234356.0], [108.98396, 4200307.0], [109.98248, 3404975.0], [122.01504, 2039627.0], [123.02287, 1803384.0], [126.97226, 5951016.0], [127.97076, 5522212.0], [128.47243, 704096.0], [128.96927, 1830038.0], [131.97609, 1113315.0], [132.9839, 900849.0], [143.95276, 2042551.0], [144.95128, 2883706.0], [145.94977, 1107744.0], [146.01503, 2175366.0], [147.0228, 1674502.0], [148.03064, 1605556.0], [149.0385, 3296970.0], [182.99945, 2475054.0], [184.00726, 15100134.0], [184.99654, 711499.0], [185.0106, 2250271.0], [186.00429, 4730404.0], [193.9682, 768854.0], [217.96837, 5214658.0], [218.97638, 3481540.0], [219.96535, 4231638.0], [220.9735, 2006493.0], [236.98671, 956661.0], [246.98244, 932084.0], [253.94501, 38403068.0], [254.9483, 5545256.0], [255.94203, 36823152.0], [256.94534, 3474397.0], [257.93909, 11322146.0], [258.94244, 1595360.0], [259.93619, 1010009.0], [287.9061, 1353893.0], [288.91422, 1334546.0], [289.90314, 1845523.0], [290.91119, 1870134.0], [323.88266, 43504888.0], [324.88602, 3190552.0], [325.87961, 69130656.0], [326.88296, 5999174.0], [327.87656, 43809764.0], [328.87994, 5217890.0], [329.87363, 13903349.0], [330.87698, 1536312.0], [331.87064, 2172725.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "MXVAYAXIPRGORY-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00732": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01511": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.02295": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98399": "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C=1C=C(*)C=C(Cl)C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02293": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98396": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02287": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03856": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99953": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97649": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "323.88278": "Theoretical m/z 323.882844, Mass diff 0 (0.2 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "59", "compound_name": "3,3',4,5,5'-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2316.2, "precursor_mz": 323.88278, "collision_energy": "70eV", "peaks_json": [[73.00732, 876875.0], [74.01511, 2011304.0], [83.97617, 860068.0], [85.00729, 1040532.0], [86.0151, 1022134.0], [92.00346, 3116206.0], [93.00201, 1008347.0], [98.01513, 2732094.0], [99.02295, 1703694.0], [107.97613, 934995.0], [108.98399, 4744768.0], [109.9825, 3377600.0], [110.98101, 1075884.0], [122.0151, 1821010.0], [123.02293, 1686068.0], [126.9723, 6111749.0], [127.47396, 862206.0], [127.97081, 5795984.0], [128.96933, 1829834.0], [132.98396, 949485.0], [143.95281, 1700985.0], [144.95132, 2217990.0], [145.94981, 882647.0], [146.01504, 1415864.0], [147.02287, 1890160.0], [148.03068, 1831282.0], [149.03856, 2685573.0], [162.93965, 883833.0], [181.99164, 899784.0], [182.99953, 2628383.0], [184.00734, 13264301.0], [185.01067, 2448793.0], [186.00436, 4226800.0], [217.96843, 5755302.0], [218.97649, 3884486.0], [219.96545, 4241614.0], [220.97359, 2342590.0], [221.96252, 1004010.0], [236.98683, 1022114.0], [246.98244, 1003759.0], [253.9451, 34761116.0], [254.94846, 4932495.0], [255.94211, 33294622.0], [256.94546, 4374900.0], [257.93915, 10524256.0], [258.9426, 1364412.0], [259.93628, 1144513.0], [287.90622, 1272897.0], [289.9032, 1959947.0], [291.90027, 1307598.0], [323.88278, 47302104.0], [324.88611, 6032019.0], [325.87973, 75422216.0], [326.88306, 9608936.0], [327.87665, 47349400.0], [328.88004, 6017132.0], [329.87369, 15151001.0], [330.87704, 1884597.0], [331.87082, 2327663.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "PITHIPNORFGJPI-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.0073": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.0073": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98392": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98399": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "119.99947": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "121.0073": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02284": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98396": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02284": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "168.96046": "Theoretical m/z 168.96118, Mass diff 0 (0 ppm), Formula C8H3Cl2", "180.98376": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96071": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "252.93759": "Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3", "322.87485": "Theoretical m/z 322.875019, Mass diff 0 (0.52 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84381": "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC(Cl)=C(C(Cl)=C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "92", "compound_name": "2,3',4,4',5',6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2305.4, "precursor_mz": 357.84381, "collision_energy": "70eV", "peaks_json": [[73.0073, 1335048.0], [73.51123, 663367.0], [74.01509, 1204484.0], [83.97615, 998969.0], [85.0073, 968546.0], [86.01511, 936857.0], [90.49174, 938040.0], [90.99562, 645830.0], [96.98392, 624273.0], [98.01512, 2406776.0], [99.0229, 635152.0], [107.97614, 1442993.0], [108.48004, 1052114.0], [108.98399, 4852882.0], [109.48563, 1050958.0], [109.9825, 3702698.0], [110.98102, 955794.0], [119.99947, 774392.0], [121.0073, 840742.0], [122.01508, 2094049.0], [123.02284, 876160.0], [125.96446, 2576642.0], [126.96302, 2626334.0], [127.96146, 787590.0], [131.97607, 1444228.0], [132.98396, 1355399.0], [133.97305, 811757.0], [134.98096, 660191.0], [143.95281, 6949772.0], [144.45444, 783555.0], [144.95129, 8602262.0], [145.45294, 1003153.0], [145.94981, 6544343.0], [146.015, 2706630.0], [146.94833, 1072226.0], [147.02284, 3247631.0], [148.03064, 1428140.0], [157.99167, 880584.0], [161.43727, 1004084.0], [161.93185, 812571.0], [162.43571, 1630895.0], [162.93036, 647704.0], [163.43433, 1031423.0], [168.96046, 708801.0], [179.9201, 936038.0], [180.91864, 1703436.0], [180.98376, 924600.0], [181.99162, 3164480.0], [182.9994, 3298858.0], [183.98872, 1449937.0], [184.99651, 991955.0], [203.92941, 801798.0], [205.92648, 847739.0], [215.9528, 576653.0], [216.96071, 1801653.0], [217.96841, 15290175.0], [218.95776, 1132590.0], [218.97171, 3016501.0], [219.96544, 9521972.0], [220.96875, 1373041.0], [221.96251, 1576848.0], [227.92937, 662560.0], [229.92647, 597331.0], [251.92946, 3722046.0], [252.93759, 3722838.0], [253.92647, 4167814.0], [254.9346, 3586176.0], [255.92349, 1614014.0], [256.9317, 1169147.0], [287.90616, 31820882.0], [288.90948, 4399560.0], [289.90314, 40485136.0], [290.90652, 5437886.0], [291.90018, 19605134.0], [292.9035, 2509861.0], [293.89728, 4191456.0], [322.87485, 2923034.0], [323.86426, 1060358.0], [324.87192, 4496002.0], [325.88031, 1103428.0], [326.86893, 2946534.0], [328.86588, 924025.0], [357.84381, 29869508.0], [358.84717, 3866049.0], [359.84076, 57028544.0], [360.84412, 7236262.0], [361.83771, 44783812.0], [362.84116, 5676280.0], [363.83475, 18634246.0], [364.83789, 2427742.0], [365.8316, 4302496.0], [366.83496, 572278.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "JHJMZCXLJXRCHK-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00728": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01508": "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00725": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "97.00732": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98394": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "121.00717": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "130.94495": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "132.98392": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03851": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "140.90581": "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3", "142.94496": "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2", "147.02278": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98384": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "166.94475": "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2", "178.92156": "Theoretical m/z 178.922208, Mass diff 0 (0 ppm), Formula C6H2Cl3", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96062": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "238.87964": "Theoretical m/z 238.875564, Mass diff -0.005 (0 ppm), Formula C5H4Cl5", "250.87978": "Theoretical m/z 250.875564, Mass diff -0.005 (0 ppm), Formula C6H4Cl5", "286.89822": "Theoretical m/z 286.89834, Mass diff 0 (0.42 ppm), SMILES *C=1C(*)=C(C(Cl)=C(Cl)C1Cl)C2=CC=CC(Cl)=C2, Annotation [C12H6Cl4-3H]+, Rule of HR True", "322.87491": "Theoretical m/z 322.875019, Mass diff 0 (0.34 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1C2=CC=CC(Cl)=C2, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84369": "Theoretical m/z 357.843873, Mass diff 0 (0.51 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "104", "compound_name": "2,3,3',4,5,6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2357.8, "precursor_mz": 357.84369, "collision_energy": "70eV", "peaks_json": [[73.00728, 251454.0], [74.01508, 366070.0], [75.02293, 367961.0], [83.97616, 294491.0], [85.00725, 418892.0], [91.49953, 283128.0], [97.00732, 392521.0], [98.01509, 281507.0], [99.0229, 311640.0], [107.97608, 369111.0], [108.98394, 2181578.0], [109.48558, 387763.0], [109.98245, 1440639.0], [117.93705, 337337.0], [119.9761, 662423.0], [121.00717, 360073.0], [122.01502, 771255.0], [125.96442, 1266073.0], [126.4661, 469269.0], [126.96294, 1219177.0], [127.46696, 284794.0], [127.96144, 370956.0], [130.94495, 291081.0], [131.97609, 1442170.0], [132.98392, 280461.0], [133.97316, 427863.0], [137.03851, 291538.0], [140.90581, 244690.0], [141.93709, 752446.0], [142.94496, 411002.0], [143.95274, 3565736.0], [144.45436, 410113.0], [144.95126, 3051477.0], [145.4529, 489107.0], [145.94975, 2040617.0], [146.01498, 660408.0], [146.94827, 302051.0], [147.02278, 1216762.0], [148.03061, 1193733.0], [155.976, 686115.0], [156.98384, 241009.0], [160.9332, 479063.0], [161.43729, 318829.0], [161.93172, 885015.0], [162.43593, 434564.0], [162.93028, 514086.0], [163.43434, 281251.0], [165.937, 240996.0], [166.94475, 296857.0], [178.92156, 572332.0], [179.92006, 424405.0], [180.91855, 279969.0], [181.99159, 636678.0], [182.9994, 1461336.0], [183.98869, 498377.0], [184.99644, 448225.0], [193.96831, 312512.0], [201.91365, 313873.0], [216.96062, 658632.0], [217.96834, 8389829.0], [218.95766, 336845.0], [218.97162, 1529098.0], [219.96535, 5302854.0], [220.96874, 812624.0], [221.96239, 939484.0], [225.91354, 407466.0], [227.91072, 344461.0], [238.87964, 396996.0], [250.87978, 263145.0], [251.92937, 1710636.0], [252.93752, 1529643.0], [253.92641, 1861917.0], [254.93452, 1343625.0], [255.92345, 771049.0], [256.93155, 451566.0], [263.8877, 253133.0], [273.84851, 239282.0], [286.89822, 293085.0], [287.90607, 15321887.0], [288.90939, 2391700.0], [289.90305, 19137548.0], [290.9064, 2805571.0], [291.90012, 8967636.0], [292.90341, 1243676.0], [293.89719, 1968694.0], [294.90045, 260167.0], [321.86688, 456940.0], [322.87491, 830664.0], [323.86408, 1063280.0], [324.87186, 1337288.0], [325.87997, 909981.0], [326.8689, 909766.0], [327.87738, 399537.0], [328.86572, 300288.0], [357.84369, 12992713.0], [358.84708, 1856743.0], [359.84064, 23564186.0], [360.84399, 3399987.0], [361.83758, 18467184.0], [362.841, 2580178.0], [363.8346, 7369355.0], [364.83792, 1125528.0], [365.83151, 1612944.0], [366.83478, 258171.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "HAZQOLYHFUUJJN-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC=C(Cl)C(=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00728": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00728": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "97.00726": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.984": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "121.00717": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.0229": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98395": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02284": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98384": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "178.92152": "Theoretical m/z 178.921665, Mass diff 0 (0.81 ppm), SMILES *C=1C(Cl)=CC=C(Cl)C1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True", "180.96042": "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "204.96062": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "216.96068": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "252.93761": "Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3", "322.87488": "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84381": "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "97", "compound_name": "2,3,3',4',5',6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2356.1, "precursor_mz": 357.84381, "collision_energy": "70eV", "peaks_json": [[73.00728, 2001439.0], [73.5112, 888113.0], [74.0151, 1842665.0], [83.97616, 1526535.0], [85.00728, 1628015.0], [86.01511, 1366227.0], [90.49174, 1248544.0], [90.99564, 830658.0], [91.49023, 894521.0], [97.00726, 917867.0], [98.01511, 3617165.0], [99.02293, 870585.0], [107.9761, 2254180.0], [108.48005, 1358138.0], [108.984, 7655590.0], [109.4786, 1433628.0], [109.98252, 5312850.0], [110.981, 1364056.0], [119.97611, 1175901.0], [121.00717, 1206170.0], [122.01506, 3341147.0], [123.0229, 1207866.0], [125.96448, 4264626.0], [126.963, 3894158.0], [127.96148, 1312804.0], [131.97615, 2122677.0], [132.98395, 2094210.0], [133.97311, 1194141.0], [134.981, 1058660.0], [143.95281, 9675491.0], [144.45444, 1069360.0], [144.95131, 12390048.0], [145.45296, 1478164.0], [145.9498, 9017158.0], [146.01502, 3783948.0], [146.94832, 1226440.0], [147.02284, 4203972.0], [148.03068, 2326924.0], [155.97601, 847179.0], [156.98384, 888677.0], [157.99176, 1209532.0], [160.9332, 1034838.0], [161.43747, 884724.0], [161.93181, 1728172.0], [162.4357, 1288316.0], [162.93034, 1094655.0], [163.43446, 823267.0], [168.9418, 1008663.0], [178.92152, 917980.0], [179.92004, 2443621.0], [180.91858, 3005291.0], [180.96042, 1552710.0], [181.9171, 899890.0], [181.99164, 4571687.0], [182.9994, 5260609.0], [183.98871, 1973912.0], [184.99644, 1452372.0], [204.96062, 874804.0], [205.92647, 841973.0], [215.95279, 1051354.0], [216.96068, 2733484.0], [217.9684, 22377460.0], [218.95779, 1576934.0], [218.97174, 4294898.0], [219.96542, 14193202.0], [220.96875, 2031920.0], [221.96251, 2304943.0], [227.92946, 916763.0], [229.9265, 891234.0], [251.92946, 5269947.0], [252.93761, 5308805.0], [253.92647, 5806923.0], [254.93456, 5061928.0], [255.92364, 2290014.0], [256.93173, 1722982.0], [287.90616, 45088884.0], [288.90945, 6196442.0], [289.90314, 59052752.0], [290.90646, 7574166.0], [291.90018, 28169676.0], [292.90353, 3448884.0], [293.89725, 5903061.0], [322.87488, 3360516.0], [323.86414, 1393039.0], [324.87201, 5498215.0], [325.88, 1072410.0], [326.86902, 3467760.0], [328.86612, 1026676.0], [357.84381, 42607844.0], [358.84717, 5473458.0], [359.84076, 82236640.0], [360.84412, 9960571.0], [361.83771, 65406020.0], [362.8411, 8307757.0], [363.83472, 27444266.0], [364.83804, 3473612.0], [365.83157, 6450292.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "ZAGRQXMWMRUYRB-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00726": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00727": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "108.98396": "Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "132.98395": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02278": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98393": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "180.98372": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96062": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "357.84372": "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=CC1Cl)C2=C(Cl)C(Cl)=CC(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "64", "compound_name": "2,3,3',4',5,6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2360.8, "precursor_mz": 357.84372, "collision_energy": "70eV", "peaks_json": [[73.00726, 154588.0], [73.51115, 91322.0], [74.01509, 134361.0], [83.97617, 98881.0], [85.00727, 170146.0], [86.01511, 102755.0], [90.49174, 89333.0], [98.01509, 225434.0], [107.9761, 167810.0], [108.98396, 759054.0], [109.47864, 122336.0], [109.98246, 518143.0], [110.98093, 103489.0], [122.01506, 144111.0], [125.96446, 384918.0], [126.96297, 218407.0], [127.9615, 97388.0], [132.98395, 173538.0], [133.97313, 114920.0], [134.98091, 80850.0], [143.95276, 815390.0], [144.95126, 946592.0], [145.45296, 135219.0], [145.94977, 711756.0], [146.01497, 302571.0], [146.94824, 145203.0], [147.02278, 427874.0], [148.03062, 155194.0], [155.976, 94804.0], [156.98393, 95909.0], [161.93175, 198254.0], [179.92004, 163013.0], [180.91862, 247130.0], [180.98372, 123165.0], [181.99158, 243818.0], [182.9994, 485271.0], [215.95264, 95630.0], [216.96062, 199742.0], [217.96837, 1874667.0], [219.96538, 1460507.0], [221.96242, 234049.0], [227.92929, 97301.0], [251.9294, 481983.0], [252.93759, 283269.0], [253.92644, 248543.0], [254.93457, 392285.0], [255.9236, 147868.0], [256.93167, 91341.0], [287.9061, 4360092.0], [289.90308, 5085083.0], [291.90015, 2231100.0], [292.90344, 100469.0], [293.89719, 614535.0], [324.87192, 131577.0], [326.86899, 86336.0], [357.84372, 3741015.0], [358.84705, 137305.0], [359.8407, 7998616.0], [360.84406, 219766.0], [361.83765, 6181728.0], [362.84106, 418871.0], [363.83469, 2647986.0], [364.83792, 132998.0], [365.8316, 613472.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "SSTJUBQGYXNFFP-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00729": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "85.00726": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01504": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "97.00728": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "108.98396": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "109.00729": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "121.0073": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "130.94495": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "132.98389": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "142.94493": "Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1, Annotation [C6H4Cl2-3H]+, Rule of HR True", "145.00717": "Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H", "147.02275": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98392": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "166.9449": "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2", "180.98372": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "216.96065": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "250.92168": "Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3", "286.89853": "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4", "356.83582": "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.8049": "Theoretical m/z 391.804902, Mass diff 0 (0 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "111", "compound_name": "2,3,3',4',5,5',6-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2504.6, "precursor_mz": 391.8049, "collision_energy": "70eV", "peaks_json": [[73.00729, 686542.0], [83.97612, 850771.0], [85.00726, 799356.0], [86.01504, 566243.0], [89.98778, 744837.0], [90.49172, 869000.0], [90.99555, 556373.0], [95.9761, 396846.0], [97.00728, 396039.0], [98.01509, 1184580.0], [107.4722, 377646.0], [107.97611, 1843994.0], [108.48001, 947860.0], [108.98396, 967585.0], [109.00729, 1650626.0], [109.47855, 465996.0], [109.97317, 377732.0], [119.97607, 965078.0], [121.0073, 645557.0], [122.01503, 1032812.0], [125.4605, 481384.0], [125.96442, 2729466.0], [126.45908, 832848.0], [126.96295, 3234580.0], [127.46458, 577505.0], [127.96147, 1035292.0], [130.94495, 446993.0], [131.97609, 1901284.0], [132.98389, 810102.0], [133.9731, 832827.0], [142.94493, 2009310.0], [143.94344, 3052032.0], [143.97606, 912445.0], [144.94199, 1849272.0], [145.00717, 602062.0], [146.01498, 2816083.0], [147.02275, 992037.0], [155.97592, 643607.0], [156.98392, 515365.0], [160.93323, 4261446.0], [161.43488, 527440.0], [161.93172, 5616810.0], [162.93024, 4427104.0], [163.43192, 385800.0], [163.92874, 1136300.0], [166.9449, 477973.0], [167.97598, 532801.0], [168.94173, 491041.0], [177.9138, 520576.0], [178.91214, 776584.0], [179.41621, 717685.0], [179.91071, 748976.0], [179.97597, 1560750.0], [180.41482, 687004.0], [180.90932, 467136.0], [180.98372, 739782.0], [181.99158, 2960392.0], [182.99484, 582080.0], [183.98863, 664792.0], [191.95254, 463413.0], [195.90207, 515974.0], [196.90053, 1237884.0], [197.89908, 1155779.0], [198.89745, 626518.0], [215.9527, 2484207.0], [216.96065, 2488143.0], [217.94972, 1323736.0], [218.95773, 1026709.0], [219.94688, 524760.0], [227.9294, 381561.0], [250.92168, 860071.0], [251.92937, 11578834.0], [252.93257, 1989226.0], [253.92639, 11297232.0], [254.92964, 1216110.0], [255.92346, 3549350.0], [256.92673, 384236.0], [257.9205, 422028.0], [263.88754, 408944.0], [285.89041, 1803433.0], [286.89853, 2707007.0], [287.88751, 2580656.0], [288.89554, 3512341.0], [289.88452, 658130.0], [290.89258, 1751022.0], [291.88159, 554055.0], [292.8895, 424499.0], [321.86694, 17859912.0], [322.87021, 1279525.0], [323.86392, 30706872.0], [324.86725, 930191.0], [325.86093, 19753512.0], [326.8642, 1665235.0], [327.858, 6149699.0], [329.8551, 1037769.0], [356.83582, 1109290.0], [357.84363, 755315.0], [358.83286, 2486036.0], [360.83002, 2171418.0], [361.83694, 707133.0], [362.82703, 994409.0], [391.8049, 14021705.0], [392.80823, 2225136.0], [393.8017, 37165104.0], [395.79868, 35567436.0], [396.80209, 2538994.0], [397.79565, 18712486.0], [398.79907, 1073375.0], [399.79269, 5893396.0], [400.79611, 756458.0], [401.78964, 1083357.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H24O3", "inchikey": "SMKRKQBMYOFFMU-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03073": "Theoretical m/z 76.03075, Mass diff 0 (0.27 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-4H]+, Rule of HR False", "77.03854": "Theoretical m/z 77.038575, Mass diff 0 (0.46 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True", "78.0464": "Theoretical m/z 78.046401, Mass diff 0 (0.01 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False", "79.05421": "Theoretical m/z 79.054226, Mass diff 0 (0.2 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True", "81.06987": "Theoretical m/z 81.069878, Mass diff 0 (-0.09 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05422": "Theoretical m/z 91.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True", "92.06198": "Theoretical m/z 92.062048, Mass diff 0 (0.74 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False", "93.06988": "Theoretical m/z 93.069873, Mass diff 0 (0.07 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True", "94.04131": "Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085524, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True", "102.04638": "Theoretical m/z 102.046404, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-6H]+, Rule of HR False", "103.05421": "Theoretical m/z 103.054229, Mass diff 0 (0.18 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062054, Mass diff 0 (0.06 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False", "105.06987": "Theoretical m/z 105.069879, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True", "106.07764": "Theoretical m/z 106.077704, Mass diff 0 (0.6 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-2H]+, Rule of HR False", "107.08547": "Theoretical m/z 107.085529, Mass diff 0 (0.55 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True", "108.09332": "Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.1012": "Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05417": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08539": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10109": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11674": "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.0961": "Theoretical m/z 125.09609, Mass diff 0 (0.08 ppm), SMILES *OC(C(=C(*)CC#C)C)C*, Annotation [C8H12O+H]+, Rule of HR True", "128.06197": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "131.08553": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.05704": "Theoretical m/z 132.056967, Mass diff 0 (0.55 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False", "133.06474": "Theoretical m/z 133.064792, Mass diff 0 (0.39 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True", "134.07254": "Theoretical m/z 134.072617, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False", "135.08041": "Theoretical m/z 135.080442, Mass diff 0 (0.24 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O+H]+, Rule of HR True", "141.06972": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.09091": "Theoretical m/z 153.091001, Mass diff 0 (0.6 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True", "183.08006": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"}, "num_peaks": "55", "compound_name": "cis-Prallethrin", "retention_time": null, "retention_index": 2097.0, "precursor_mz": 286.00912, "collision_energy": "70eV", "peaks_json": [[73.0468, 3485.0], [76.03073, 1644.0], [77.03854, 32650.0], [78.0464, 7447.0], [78.91778, 2961.0], [79.05421, 56670.0], [80.05754, 4737.0], [80.91573, 2058.0], [81.06987, 117038.0], [82.07319, 7959.0], [91.05422, 23102.0], [92.06198, 2986.0], [93.06988, 14246.0], [94.04131, 2323.0], [95.08552, 28791.0], [102.04638, 1524.0], [103.05421, 25609.0], [104.06206, 3414.0], [105.06987, 34198.0], [106.07764, 5773.0], [107.08547, 6811.0], [108.09332, 1405.0], [109.1012, 2065.0], [115.05417, 4875.0], [119.08539, 3852.0], [121.10109, 9429.0], [123.11674, 131100.0], [124.12013, 13878.0], [125.0961, 2212.0], [128.06197, 3102.0], [131.08553, 2737.0], [132.05704, 3447.0], [133.06474, 6882.0], [134.07254, 7743.0], [135.08041, 1973.0], [141.06972, 2602.0], [147.06545, 2056.0], [151.024, 3887.0], [152.06171, 2474.0], [153.0033, 2716.0], [153.09091, 9960.0], [155.08537, 1426.0], [168.11444, 4821.0], [183.08006, 1611.0], [192.98, 1683.0], [193.04964, 3039.0], [208.03142, 1634.0], [209.01143, 4096.0], [221.08415, 2379.0], [265.01968, 1850.0], [281.05096, 1431.0], [361.02612, 1588.0], [401.05399, 2560.0], [415.10605, 1637.0], [549.16034, 1658.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H24O3", "inchikey": "SMKRKQBMYOFFMU-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.038575, Mass diff 0 (0.07 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046401, Mass diff 0 (0.25 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False", "79.05423": "Theoretical m/z 79.054226, Mass diff 0 (0.06 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True", "81.06989": "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08548": "Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "89.03858": "Theoretical m/z 89.038573, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-5H]+, Rule of HR True", "91.05425": "Theoretical m/z 91.054223, Mass diff 0 (0.29 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True", "92.06204": "Theoretical m/z 92.062048, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False", "93.06992": "Theoretical m/z 93.069873, Mass diff 0 (0.5 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.085524, Mass diff 0 (0.17 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True", "96.0933": "Theoretical m/z 96.093352, Mass diff 0 (0.54 ppm), SMILES *C(C=C(C)C)C(*)(*)C, Annotation [C7H14-2H]+, Rule of HR False", "103.05423": "Theoretical m/z 103.054229, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True", "104.06204": "Theoretical m/z 104.062054, Mass diff 0 (0.13 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False", "105.0699": "Theoretical m/z 105.069879, Mass diff 0 (0.2 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True", "107.0855": "Theoretical m/z 107.085529, Mass diff 0 (0.27 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True", "108.09332": "Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10122": "Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10115": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11678": "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.05972": "Theoretical m/z 125.059703, Mass diff 0 (0.13 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True", "125.13243": "Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True", "128.06198": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06984": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.05708": "Theoretical m/z 132.056967, Mass diff 0 (0.85 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False", "133.06479": "Theoretical m/z 133.064792, Mass diff 0 (0.02 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True", "134.07256": "Theoretical m/z 134.072617, Mass diff 0 (0.43 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False", "135.1167": "Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "145.06476": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.09096": "Theoretical m/z 153.091001, Mass diff 0 (0.27 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True"}, "num_peaks": "64", "compound_name": "trans-Prallethrin", "retention_time": null, "retention_index": 2102.2, "precursor_mz": 299.06155, "collision_energy": "70eV", "peaks_json": [[77.03857, 29518.0], [78.04642, 7631.0], [78.91779, 1802.0], [79.05423, 56765.0], [81.06989, 100583.0], [82.07321, 7537.0], [83.08548, 2844.0], [89.03858, 1418.0], [91.05425, 21011.0], [92.06204, 1650.0], [93.06992, 10489.0], [93.94123, 1736.0], [95.08554, 30522.0], [96.0933, 1893.0], [103.05423, 21984.0], [104.06204, 3310.0], [105.0699, 26431.0], [106.07321, 5806.0], [107.0855, 5804.0], [108.09332, 1848.0], [109.10122, 5441.0], [115.05421, 1417.0], [118.07763, 1419.0], [119.08559, 2463.0], [121.10115, 10034.0], [123.11678, 115400.0], [124.12021, 14638.0], [125.05972, 2925.0], [125.13243, 1409.0], [128.06198, 1960.0], [129.06984, 1221.0], [131.08556, 1872.0], [132.05708, 3865.0], [133.01358, 1281.0], [133.06479, 7864.0], [134.07256, 7547.0], [135.1167, 1294.0], [138.98785, 1304.0], [145.06476, 1588.0], [149.04478, 2719.0], [150.04439, 1243.0], [151.02402, 1378.0], [151.04156, 1492.0], [153.09096, 6850.0], [154.09404, 1629.0], [155.08533, 1206.0], [167.05531, 1414.0], [168.11443, 4174.0], [173.94962, 1526.0], [194.99611, 1534.0], [211.06036, 3222.0], [221.08429, 2537.0], [227.02205, 2978.0], [229.00137, 1221.0], [239.09489, 2157.0], [281.05093, 2444.0], [283.0304, 7340.0], [295.10284, 1200.0], [299.06155, 2721.0], [327.03543, 2045.0], [341.0874, 3375.0], [360.02823, 1600.0], [387.00201, 1986.0], [490.1243, 1179.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H26O3", "inchikey": "VEMKTZHHVJILDY-WOJBJXKFSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"70.07769": "Theoretical m/z 70.077698, Mass diff 0 (0.12 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False", "71.08552": "Theoretical m/z 71.085524, Mass diff 0 (0.05 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True", "77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05422": "Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06203": "Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06989": "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.0855": "Theoretical m/z 83.085529, Mass diff 0 (0.35 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.09337": "Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12]+, Rule of HR False", "85.10119": "Theoretical m/z 85.101179, Mass diff 0 (0.13 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True", "89.03863": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "92.06204": "Theoretical m/z 92.062051, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False", "93.06994": "Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True", "95.08553": "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "96.0934": "Theoretical m/z 96.093352, Mass diff 0 (0.5 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-2H]+, Rule of HR False", "97.10121": "Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "99.11684": "Theoretical m/z 99.116827, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14+H]+, Rule of HR True", "102.0464": "Theoretical m/z 102.046398, Mass diff 0 (0.02 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False", "103.05421": "Theoretical m/z 103.054223, Mass diff 0 (0.13 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True", "105.06991": "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True", "107.0855": "Theoretical m/z 107.085527, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10118": "Theoretical m/z 109.101175, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.11683": "Theoretical m/z 111.116825, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True", "113.13242": "Theoretical m/z 113.132475, Mass diff 0 (0.48 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16+H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054223, Mass diff 0 (0.03 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True", "117.06983": "Theoretical m/z 117.069873, Mass diff 0 (0.37 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True", "121.06471": "Theoretical m/z 121.064792, Mass diff 0 (0.68 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True", "123.11678": "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.13243": "Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True", "127.05419": "Theoretical m/z 127.054229, Mass diff 0 (0.31 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True", "127.14809": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "128.06203": "Theoretical m/z 128.062054, Mass diff 0 (0.19 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False", "129.06982": "Theoretical m/z 129.069879, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-3H]+, Rule of HR True", "139.05428": "Theoretical m/z 139.054229, Mass diff 0 (0.37 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True", "141.06978": "Theoretical m/z 141.069879, Mass diff 0 (0.7 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True", "143.08548": "Theoretical m/z 143.085529, Mass diff 0 (0.34 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True", "145.0648": "Theoretical m/z 145.064798, Mass diff 0 (0.02 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True", "146.07256": "Theoretical m/z 146.072623, Mass diff 0 (0.43 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False", "153.06976": "Theoretical m/z 153.069869, Mass diff 0 (0.71 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True", "157.06473": "Theoretical m/z 157.064792, Mass diff 0 (0.4 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True", "165.06975": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "171.08034": "Theoretical m/z 171.080448, Mass diff 0 (0.63 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True", "279.17487": "Theoretical m/z 279.17489, Mass diff -0.001 (0 ppm), Formula C20H23O"}, "num_peaks": "74", "compound_name": "cis-Resmethrin", "retention_time": null, "retention_index": 2394.5, "precursor_mz": 338.18805, "collision_energy": "70eV", "peaks_json": [[70.07769, 3510.0], [71.08552, 21197.0], [73.04678, 4767.0], [77.03856, 8628.0], [78.04642, 5465.0], [79.05422, 23285.0], [80.06203, 1944.0], [80.91578, 1887.0], [81.06989, 96153.0], [82.0732, 7502.0], [83.0855, 23717.0], [84.09337, 2735.0], [85.10119, 24189.0], [86.10468, 2479.0], [89.03863, 2639.0], [91.05424, 36454.0], [92.06204, 4145.0], [93.06994, 8173.0], [95.08553, 26969.0], [96.0934, 2220.0], [97.10121, 4761.0], [99.11684, 4921.0], [102.0464, 3306.0], [103.05421, 3584.0], [105.06991, 6015.0], [107.0855, 7005.0], [109.10118, 7318.0], [110.10897, 6989.0], [111.11683, 5002.0], [113.13242, 3659.0], [115.05422, 47963.0], [116.05765, 8746.0], [117.06983, 8991.0], [118.07777, 2249.0], [121.06471, 8312.0], [123.11678, 83964.0], [124.12018, 9484.0], [125.13243, 2098.0], [127.05419, 4706.0], [127.14809, 2727.0], [128.06203, 177502.0], [129.06982, 31044.0], [130.07781, 2865.0], [139.05428, 4981.0], [141.06978, 38413.0], [142.07774, 12383.0], [143.08548, 134305.0], [144.08881, 15731.0], [145.0648, 6924.0], [146.07256, 2016.0], [151.02396, 2692.0], [152.06186, 2647.0], [153.06976, 4249.0], [155.06021, 13523.0], [157.06473, 5177.0], [165.06975, 1897.0], [166.07332, 3661.0], [170.07254, 5459.0], [171.08034, 39488.0], [172.08814, 23004.0], [184.0881, 2283.0], [191.00064, 5279.0], [207.03218, 3478.0], [210.01092, 2131.0], [223.06355, 3839.0], [239.09477, 5068.0], [268.97839, 1807.0], [279.17487, 3177.0], [281.05112, 4049.0], [285.0094, 2923.0], [285.07959, 2107.0], [299.06152, 4915.0], [355.06982, 4485.0], [359.02862, 3360.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H26O3", "inchikey": "VEMKTZHHVJILDY-VQTJNVASSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03077": "Theoretical m/z 76.030753, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04644": "Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.04916": "Theoretical m/z 83.049139, Mass diff 0 (0.25 ppm), SMILES *C1=COC(=C1)C*, Annotation [C5H6O+H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "92.06211": "Theoretical m/z 92.062051, Mass diff 0 (0.65 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False", "93.06996": "Theoretical m/z 93.069876, Mass diff 0 (0.91 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True", "94.04138": "Theoretical m/z 94.041313, Mass diff 0 (0.71 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08557": "Theoretical m/z 95.085527, Mass diff 0 (0.45 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "102.04643": "Theoretical m/z 102.046398, Mass diff 0 (0.31 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False", "103.05426": "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True", "104.06209": "Theoretical m/z 104.062048, Mass diff 0 (0.4 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True", "107.08557": "Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10123": "Theoretical m/z 109.101175, Mass diff 0 (0.51 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05426": "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True", "117.06988": "Theoretical m/z 117.069873, Mass diff 0 (0.06 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True", "119.08554": "Theoretical m/z 119.085524, Mass diff 0 (0.14 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10+H]+, Rule of HR True", "121.06481": "Theoretical m/z 121.064792, Mass diff 0 (0.15 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True", "121.10121": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11682": "Theoretical m/z 123.116825, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05415": "Theoretical m/z 127.054229, Mass diff 0 (0.62 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True", "128.06206": "Theoretical m/z 128.062054, Mass diff 0 (0.05 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False", "139.05429": "Theoretical m/z 139.054229, Mass diff 0 (0.44 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True", "141.06987": "Theoretical m/z 141.069879, Mass diff 0 (0.06 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True", "143.08553": "Theoretical m/z 143.085529, Mass diff 0 (0.01 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True", "145.06479": "Theoretical m/z 145.064798, Mass diff 0 (0.05 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True", "146.07268": "Theoretical m/z 146.072623, Mass diff 0 (0.39 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False", "147.08026": "Theoretical m/z 147.080448, Mass diff 0 (1.28 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-H]+, Rule of HR True", "151.11166": "Theoretical m/z 151.111744, Mass diff 0 (0.55 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O-H]+, Rule of HR True", "153.06979": "Theoretical m/z 153.069869, Mass diff 0 (0.52 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True", "157.06483": "Theoretical m/z 157.064792, Mass diff 0 (0.24 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True", "161.05974": "Theoretical m/z 161.059712, Mass diff 0 (0.17 ppm), SMILES *C=C(*)COC(=O)C(*)C(*)C=C(C)C, Annotation [C10H16O2-7H]+, Rule of HR True", "166.09874": "Theoretical m/z 166.098837, Mass diff 0 (0.59 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-2H]+, Rule of HR False", "171.08035": "Theoretical m/z 171.080448, Mass diff 0 (0.57 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True", "203.14313": "Theoretical m/z 203.14359, Mass diff 0 (0 ppm), Formula C14H19O", "279.17438": "Theoretical m/z 279.17489, Mass diff 0 (0 ppm), Formula C20H23O", "323.16406": "Theoretical m/z 323.164173, Mass diff 0 (0.35 ppm), SMILES *C(=CC1C(C(=O)OCC2=COC(=C2)CC=3C=CC=CC3)C1(C)C)C, Annotation [C21H24O3-H]+, Rule of HR True"}, "num_peaks": "59", "compound_name": "trans-Resmethrin", "retention_time": null, "retention_index": 2407.6, "precursor_mz": 326.96612, "collision_energy": "70eV", "peaks_json": [[76.03077, 6235.0], [77.0386, 12240.0], [78.04644, 15050.0], [79.05426, 82590.0], [80.05761, 11321.0], [81.06992, 335579.0], [82.07323, 21731.0], [83.04916, 29385.0], [89.03862, 15634.0], [91.05428, 124019.0], [92.06211, 14026.0], [93.06996, 23327.0], [94.04138, 10329.0], [95.08557, 69865.0], [102.04643, 12473.0], [103.05426, 8861.0], [104.06209, 7170.0], [105.06993, 16792.0], [107.08557, 19992.0], [109.10123, 7041.0], [110.10907, 13938.0], [115.05426, 157655.0], [116.05762, 25247.0], [117.06988, 27691.0], [119.08554, 11783.0], [121.06481, 8628.0], [121.10121, 29752.0], [123.11682, 327467.0], [124.12019, 31329.0], [126.0463, 7522.0], [127.05415, 17997.0], [128.06206, 570465.0], [129.06545, 101824.0], [139.05429, 12926.0], [141.06987, 120877.0], [142.07777, 39941.0], [143.08553, 382121.0], [144.08888, 54648.0], [145.06479, 32280.0], [146.07268, 5936.0], [147.06563, 14518.0], [147.08026, 8246.0], [149.04482, 6220.0], [151.11166, 5992.0], [152.062, 14102.0], [153.06979, 5850.0], [155.06035, 34942.0], [157.06483, 17003.0], [161.05974, 5743.0], [166.09874, 14167.0], [170.07251, 10417.0], [171.08035, 112530.0], [172.08826, 62862.0], [203.14313, 10474.0], [207.03226, 8127.0], [239.09486, 13133.0], [279.17438, 14067.0], [285.00973, 6077.0], [323.16406, 7549.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25NO4", "inchikey": "CXBMCYHAMVGWJQ-HUUCEWRRSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"70.07772": "Theoretical m/z 70.077698, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False", "77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05423": "Theoretical m/z 79.054223, Mass diff 0 (0.08 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True", "80.06206": "Theoretical m/z 80.062048, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False", "82.07771": "Theoretical m/z 82.077698, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10]+, Rule of HR False", "83.08552": "Theoretical m/z 83.085524, Mass diff 0 (0.04 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10+H]+, Rule of HR True", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08553": "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06993": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.04131": "Theoretical m/z 106.041317, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-4H]+, Rule of HR False", "107.04915": "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.05692": "Theoretical m/z 108.056967, Mass diff 0 (0.44 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False", "109.10126": "Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "121.06472": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "128.06204": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "135.04404": "Theoretical m/z 135.044061, Mass diff 0 (0.16 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True", "153.06984": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08527": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "164.07051": "Theoretical m/z 164.070606, Mass diff 0 (0.58 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True", "183.08028": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "225.11238": "Theoretical m/z 225.112684, Mass diff 0 (0 ppm), Formula C12H17O4", "282.05084": "Theoretical m/z 282.055503, Mass diff 0.004 (0 ppm), Formula C19H8NO2"}, "num_peaks": "41", "compound_name": "cis-Tetramethrin", "retention_time": null, "retention_index": 2448.8, "precursor_mz": 327.03519, "collision_energy": "70eV", "peaks_json": [[70.07772, 3204.0], [77.03857, 16516.0], [78.91779, 3265.0], [79.05423, 3114.0], [80.06206, 11895.0], [80.91577, 6056.0], [82.07771, 7123.0], [83.08552, 6697.0], [91.05425, 15744.0], [93.06992, 14017.0], [93.94128, 3024.0], [95.08553, 9494.0], [105.06993, 12040.0], [106.04131, 2863.0], [107.04915, 18566.0], [108.05692, 11930.0], [109.10126, 5001.0], [121.06472, 7453.0], [123.1168, 10641.0], [128.06204, 3733.0], [135.04404, 32272.0], [153.06984, 2976.0], [155.08527, 4164.0], [164.07051, 278034.0], [165.07387, 29044.0], [167.05531, 3470.0], [183.08028, 15423.0], [211.00819, 4021.0], [211.06033, 5791.0], [225.04283, 13760.0], [225.11238, 4767.0], [226.04178, 4429.0], [227.0221, 5511.0], [229.00142, 4649.0], [239.09482, 2864.0], [265.01965, 3277.0], [266.99908, 6288.0], [281.05106, 3075.0], [282.05084, 3896.0], [359.02835, 3395.0], [360.02795, 3051.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25NO4", "inchikey": "CXBMCYHAMVGWJQ-CABCVRRESA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0386": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05426": "Theoretical m/z 79.054223, Mass diff 0 (0.46 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True", "80.06209": "Theoretical m/z 80.062048, Mass diff 0 (0.52 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06994": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.05698": "Theoretical m/z 108.056967, Mass diff 0 (0.12 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False", "120.0808": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "121.10122": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11681": "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "135.04407": "Theoretical m/z 135.044061, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True", "136.0394": "Theoretical m/z 136.0393, Mass diff 0 (0.73 ppm), SMILES *C=1C(=O)N(*)C(=O)C1CCC*, Annotation [C7H9NO2-3H]+, Rule of HR True", "164.07054": "Theoretical m/z 164.070606, Mass diff 0 (0.4 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True", "167.0855": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"}, "num_peaks": "22", "compound_name": "trans-Tetramethrin", "retention_time": null, "retention_index": 2468.0, "precursor_mz": 327.03525, "collision_energy": "70eV", "peaks_json": [[77.0386, 85960.0], [79.05426, 185780.0], [80.06209, 39322.0], [81.06992, 238572.0], [82.07327, 18511.0], [91.05428, 70720.0], [93.06995, 81922.0], [94.04137, 19517.0], [95.08556, 74522.0], [105.06994, 26822.0], [107.04917, 218032.0], [108.05698, 47704.0], [120.0808, 17837.0], [121.10122, 38092.0], [123.11681, 214163.0], [124.12022, 18323.0], [135.04407, 149140.0], [136.0394, 27262.0], [164.07054, 1199881.0], [165.07394, 163046.0], [167.0855, 14565.0], [182.10455, 14693.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22ClF3O2", "inchikey": "OMFRMAHOUUJSGP-IRHGGOMRSA-N", "inchi": "", "smiles": "CC1=C(C=CC=C1COC(=O)[C@@H]1[C@H](\\C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=CC(*)=C1C, Annotation [C7H8-H]+, Rule of HR True", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "127.03537": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "139.05417": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.05103": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "153.06981": "Theoretical m/z 153.069873, Mass diff 0 (0.41 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1*, Annotation [C12H10-H]+, Rule of HR True", "165.06984": "Theoretical m/z 165.069879, Mass diff 0 (0.24 ppm), SMILES *C1=C(C=CC=C1C*)C=2C=CC=CC2, Annotation [C13H12-3H]+, Rule of HR True", "166.07752": "Theoretical m/z 166.077704, Mass diff 0 (1.11 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C13H12-2H]+, Rule of HR False", "176.06198": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "178.07765": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08542": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.10103": "Theoretical m/z 181.101169, Mass diff 0 (0.77 ppm), SMILES *CC1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C14H14-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Bifenthrin", "retention_time": null, "retention_index": 2464.2, "precursor_mz": 355.06982, "collision_energy": "70eV", "peaks_json": [[77.03857, 56682.0], [91.05428, 100368.0], [115.05423, 122107.0], [127.03537, 55190.0], [139.05417, 57087.0], [141.05103, 322726.0], [152.062, 292204.0], [153.06981, 394468.0], [154.07318, 73353.0], [164.062, 117682.0], [165.06984, 3238298.0], [166.07752, 3989494.0], [167.08099, 657728.0], [168.08434, 59478.0], [176.06198, 72465.0], [178.07765, 460872.0], [179.08542, 552822.0], [180.0932, 388519.0], [181.10103, 5209914.0], [182.10442, 725352.0], [183.10777, 59089.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H23NO3", "inchikey": "XQUXKZZNEFRCAW-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03074": "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.04913": "Theoretical m/z 83.049142, Mass diff 0 (0.15 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True", "84.09336": "Theoretical m/z 84.093352, Mass diff 0 (0.1 ppm), SMILES *C(C)(C)C(*)(C)C, Annotation [C6H14-2H]+, Rule of HR False", "88.03075": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04134": "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08555": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.1012": "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C1C(C)(C)C1(C)C, Annotation [C7H14-H]+, Rule of HR True", "103.04164": "Theoretical m/z 103.042199, Mass diff 0 (0 ppm), Formula C7H5N", "109.06481": "Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=O)C1C(*)(C)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "114.03384": "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04945": "Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "123.0804": "Theoretical m/z 123.08099, Mass diff 0 (0 ppm), Formula C8H11O", "125.09609": "Theoretical m/z 125.096088, Mass diff 0 (0.02 ppm), SMILES *C(=O)C1C(C)(C)C1(C)C, Annotation [C8H14O-H]+, Rule of HR True", "127.05423": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06982": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06973": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06464": "Theoretical m/z 169.064792, Mass diff 0 (0.9 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "177.0573": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.06494": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "180.08066": "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06464": "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08025": "Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "190.06497": "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3", "197.05971": "Theoretical m/z 197.059701, Mass diff 0 (0.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06734": "Theoretical m/z 198.067526, Mass diff 0 (0.94 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.05997": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "208.07568": "Theoretical m/z 208.075687, Mass diff 0 (0.03 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "210.06744": "Theoretical m/z 210.067532, Mass diff 0 (0.44 ppm), SMILES *OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C14H14O2-4H]+, Rule of HR False", "290.15393": "Theoretical m/z 290.154489, Mass diff 0 (0 ppm), Formula C20H20NO", "304.16953": "Theoretical m/z 304.170139, Mass diff 0 (0 ppm), Formula C21H22NO", "334.14356": "Theoretical m/z 334.143757, Mass diff 0 (0.59 ppm), SMILES *C1(C)C(C(=O)OC(C#N)C=2C=CC=C(OC=3C=CC=CC3)C2)C1(C)C, Annotation [C21H21NO3-H]+, Rule of HR True", "349.16678": "Theoretical m/z 349.167237, Mass diff 0 (1.31 ppm), SMILES N#CC(OC(=O)C1C(C)(C)C1(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C22H23NO3]+, Rule of HR False"}, "num_peaks": "69", "compound_name": "Fenpropathrin", "retention_time": null, "retention_index": 2481.2, "precursor_mz": 349.16678, "collision_energy": "70eV", "peaks_json": [[75.02606, 21733.0], [76.03074, 29588.0], [77.03857, 105064.0], [78.04642, 27807.0], [79.05424, 69907.0], [81.06988, 63172.0], [83.04913, 171589.0], [84.09336, 60414.0], [88.03075, 28879.0], [89.03857, 32140.0], [91.05426, 46676.0], [93.06992, 20062.0], [94.04134, 21484.0], [95.08555, 196618.0], [97.1012, 651080.0], [98.10455, 46424.0], [103.04164, 30056.0], [109.06481, 20103.0], [114.03384, 84286.0], [115.05422, 147127.0], [116.04945, 105405.0], [123.0804, 87746.0], [125.09609, 349595.0], [126.0994, 27717.0], [127.05423, 26839.0], [139.0542, 55523.0], [140.04935, 33649.0], [141.06982, 234500.0], [142.07312, 31073.0], [151.02402, 50197.0], [152.06195, 372541.0], [153.06973, 218476.0], [154.07329, 44228.0], [155.0603, 40137.0], [165.06982, 21401.0], [167.05533, 74360.0], [168.05702, 57491.0], [169.06464, 131102.0], [170.06793, 20079.0], [177.0573, 21624.0], [178.06494, 48570.0], [179.06027, 46954.0], [180.08066, 340758.0], [181.06464, 1984242.0], [182.06801, 282913.0], [183.08025, 39950.0], [190.06497, 31057.0], [197.05971, 37224.0], [198.06734, 23097.0], [206.05997, 122488.0], [207.03224, 40348.0], [207.06775, 61437.0], [208.07568, 119643.0], [209.08347, 322968.0], [210.06744, 257220.0], [211.06042, 41834.0], [219.0679, 42983.0], [225.04282, 93236.0], [227.02205, 36968.0], [239.09485, 76553.0], [247.09908, 23685.0], [265.0733, 507390.0], [266.07654, 85455.0], [290.15393, 29532.0], [299.06155, 100278.0], [304.16953, 40606.0], [334.14356, 86672.0], [349.16678, 32043.0], [359.02826, 32863.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H26O3", "inchikey": "SBNFWQZLDJGRLK-SFTDATJTSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08557": "Theoretical m/z 71.085524, Mass diff 0 (0.65 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True", "74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06201": "Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08548": "Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "85.10121": "Theoretical m/z 85.101179, Mass diff 0 (0.36 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True", "89.03856": "Theoretical m/z 89.038575, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04649": "Theoretical m/z 90.046401, Mass diff 0 (0.99 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05427": "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "93.06995": "Theoretical m/z 93.069876, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True", "94.04136": "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.10124": "Theoretical m/z 97.101177, Mass diff 0 (0.65 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "105.06994": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08556": "Theoretical m/z 107.085527, Mass diff 0 (0.31 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10121": "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.062": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06989": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06476": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05409": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "128.06204": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06984": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "139.05412": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.06485": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08546": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06473": "Theoretical m/z 169.064792, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "181.06467": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07252": "Theoretical m/z 182.072623, Mass diff 0 (0.56 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.08037": "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05969": "Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2", "235.11165": "Theoretical m/z 235.11229, Mass diff 0 (0 ppm), Formula C17H15O"}, "num_peaks": "62", "compound_name": "cis-Phenothrin", "retention_time": null, "retention_index": 2517.1, "precursor_mz": 344.97644, "collision_energy": "70eV", "peaks_json": [[71.08557, 2068.0], [73.04684, 3255.0], [74.01511, 2771.0], [77.03858, 17028.0], [78.04645, 6383.0], [79.05424, 34612.0], [80.06201, 2646.0], [81.06992, 139601.0], [82.07329, 10900.0], [83.08548, 4451.0], [85.10121, 3210.0], [89.03856, 20323.0], [90.04649, 3300.0], [91.05427, 21053.0], [93.06995, 12634.0], [94.04136, 2226.0], [95.08556, 28649.0], [97.10124, 3940.0], [105.06994, 10218.0], [107.08556, 8615.0], [109.10121, 5332.0], [115.05421, 24369.0], [116.062, 4087.0], [117.06989, 2007.0], [121.06476, 16522.0], [123.1168, 159763.0], [124.12017, 20311.0], [127.05409, 2537.0], [128.06204, 13877.0], [129.06984, 9809.0], [131.08556, 2872.0], [139.05412, 6769.0], [141.06985, 13690.0], [142.07776, 3222.0], [145.06485, 3199.0], [147.06561, 2715.0], [152.06195, 14319.0], [153.06979, 47488.0], [154.07768, 19145.0], [155.08546, 29344.0], [156.08885, 7023.0], [164.06192, 2460.0], [165.06982, 39600.0], [166.07314, 7208.0], [168.05693, 45313.0], [169.06473, 11368.0], [181.06467, 22646.0], [182.07252, 15465.0], [183.08037, 191193.0], [184.08824, 50440.0], [185.09148, 5285.0], [191.00078, 2084.0], [193.04996, 3269.0], [197.05969, 2005.0], [207.03229, 4256.0], [226.04187, 8326.0], [235.11165, 2640.0], [252.07819, 2175.0], [266.99912, 2135.0], [281.05112, 2430.0], [299.06162, 2428.0], [355.0697, 6142.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H26O3", "inchikey": "SBNFWQZLDJGRLK-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03859": "Theoretical m/z 89.038575, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04642": "Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05425": "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "92.06212": "Theoretical m/z 92.062051, Mass diff 0 (0.75 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8]+, Rule of HR False", "93.06994": "Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.085527, Mass diff 0 (0.14 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.10126": "Theoretical m/z 97.101177, Mass diff 0 (0.86 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08554": "Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.1012": "Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.10118": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05424": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06982": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "139.05417": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.06483": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.06978": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08539": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.10109": "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06468": "Theoretical m/z 169.064792, Mass diff 0 (0.66 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "181.06467": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.0726": "Theoretical m/z 182.072623, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.08034": "Theoretical m/z 183.080448, Mass diff 0 (0.59 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05942": "Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2", "198.06747": "Theoretical m/z 198.067526, Mass diff 0 (0.28 ppm), SMILES *OCC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"}, "num_peaks": "55", "compound_name": "trans-Phenothrin", "retention_time": null, "retention_index": 2532.4, "precursor_mz": 344.97592, "collision_energy": "70eV", "peaks_json": [[73.04681, 13420.0], [77.03858, 52518.0], [78.04643, 28011.0], [79.05424, 189951.0], [80.05762, 13406.0], [81.0699, 671296.0], [82.07324, 50495.0], [89.03859, 85456.0], [90.04642, 15755.0], [91.05425, 99517.0], [92.06212, 10222.0], [93.06994, 30829.0], [95.08554, 142619.0], [97.10126, 8682.0], [103.05421, 10791.0], [105.06992, 48131.0], [107.08554, 43491.0], [109.1012, 17047.0], [115.05424, 89082.0], [116.05759, 19074.0], [121.10118, 71248.0], [122.10449, 9420.0], [123.1168, 858460.0], [124.12022, 93773.0], [127.05424, 11767.0], [128.06203, 76050.0], [129.06982, 53668.0], [139.05417, 29552.0], [141.06985, 61809.0], [142.07764, 15454.0], [145.06483, 15527.0], [149.04478, 19722.0], [152.06195, 54945.0], [153.06978, 212194.0], [154.07761, 86475.0], [155.08539, 129738.0], [156.09328, 29425.0], [157.10109, 10623.0], [164.06201, 17449.0], [165.06981, 177375.0], [166.07312, 30136.0], [168.0569, 209911.0], [169.06468, 60402.0], [181.06467, 122415.0], [182.0726, 53973.0], [183.08034, 808940.0], [184.08366, 223484.0], [185.09157, 14542.0], [193.07591, 14464.0], [197.05942, 16694.0], [198.06747, 8806.0], [209.01154, 9507.0], [225.04285, 10057.0], [227.02208, 10678.0], [252.07805, 12081.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H25NO3", "inchikey": "FJDPATXIBIBRIM-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.0308": "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.04915": "Theoretical m/z 83.049142, Mass diff 0 (0.09 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True", "88.03082": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06207": "Theoretical m/z 92.062052, Mass diff 0 (0.2 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04136": "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.06485": "Theoretical m/z 97.064789, Mass diff 0 (0.63 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True", "97.10121": "Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06989": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08554": "Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10122": "Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.04412": "Theoretical m/z 111.044053, Mass diff 0 (0.6 ppm), SMILES *OC(=O)C1C(*)C1(C)C, Annotation [C6H10O2-3H]+, Rule of HR True", "114.03388": "Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04941": "Theoretical m/z 116.049472, Mass diff 0 (0.54 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10117": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11679": "Theoretical m/z 123.116825, Mass diff 0 (0.28 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "139.05421": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "139.11174": "Theoretical m/z 139.111738, Mass diff 0 (0.01 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True", "140.04938": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06981": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "149.09592": "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O", "153.06972": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0854": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06978": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.10655": "Theoretical m/z 167.106662, Mass diff 0 (0.67 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True", "169.0647": "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "177.05734": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.07764": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "180.08072": "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "190.06493": "Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3", "197.05975": "Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06735": "Theoretical m/z 198.067526, Mass diff 0 (0.89 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.06003": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "252.07782": "Theoretical m/z 252.078106, Mass diff 0 (1.14 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False"}, "num_peaks": "69", "compound_name": "cis-Cyphenothrin", "retention_time": null, "retention_index": 2652.8, "precursor_mz": 375.18237, "collision_energy": "70eV", "peaks_json": [[76.0308, 4979.0], [77.03858, 42402.0], [78.04642, 8623.0], [79.05424, 98211.0], [80.0576, 11842.0], [81.0699, 373502.0], [82.07323, 20638.0], [83.04915, 9802.0], [88.03082, 3963.0], [89.03857, 5668.0], [91.05426, 45265.0], [92.06207, 4737.0], [93.06992, 40490.0], [94.04136, 6308.0], [95.08556, 86727.0], [96.08891, 8937.0], [97.06485, 11502.0], [97.10121, 13769.0], [103.05417, 4774.0], [105.06989, 23485.0], [107.08554, 19232.0], [109.10122, 12700.0], [111.04412, 4320.0], [114.03388, 14935.0], [115.05422, 30482.0], [116.04941, 10578.0], [119.08559, 5121.0], [121.10117, 99111.0], [122.10449, 10491.0], [123.11679, 378371.0], [124.12021, 39539.0], [126.04621, 3840.0], [139.05421, 13615.0], [139.11174, 22582.0], [140.04938, 5227.0], [141.06981, 30149.0], [142.07314, 6038.0], [149.09592, 5489.0], [151.02406, 13523.0], [152.06197, 84833.0], [153.06972, 47916.0], [154.07307, 9579.0], [155.06023, 7438.0], [155.0854, 7302.0], [165.06978, 4995.0], [167.05531, 23188.0], [167.10655, 23884.0], [168.05695, 20042.0], [169.0647, 25870.0], [170.06805, 3908.0], [177.05734, 4641.0], [178.07764, 9313.0], [179.0603, 5629.0], [180.08072, 42508.0], [181.06468, 253709.0], [182.06807, 37325.0], [190.06493, 6970.0], [197.05975, 11441.0], [198.06735, 4936.0], [206.06003, 26244.0], [207.03218, 16884.0], [207.06807, 15919.0], [208.03154, 8365.0], [209.08353, 41255.0], [210.08673, 6747.0], [211.0605, 5062.0], [226.04187, 4267.0], [252.07782, 10732.0], [299.06155, 4258.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H25NO3", "inchikey": "FJDPATXIBIBRIM-QFMSAKRMSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08556": "Theoretical m/z 83.085529, Mass diff 0 (0.37 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "87.04401": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "88.03074": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.1012": "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "103.0542": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08553": "Theoretical m/z 107.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10126": "Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "114.0338": "Theoretical m/z 114.033822, Mass diff 0 (0.2 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04938": "Theoretical m/z 116.049472, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.0855": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06481": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "121.10118": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11681": "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05429": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "139.05426": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "139.11171": "Theoretical m/z 139.111738, Mass diff 0 (0.2 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True", "140.04938": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06984": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "149.09604": "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "167.10664": "Theoretical m/z 167.106662, Mass diff 0 (0.13 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True", "169.06467": "Theoretical m/z 169.064792, Mass diff 0 (0.72 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "178.0649": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "179.08545": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08026": "Theoretical m/z 183.080448, Mass diff 0 (1.03 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "190.06496": "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3", "197.05975": "Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06731": "Theoretical m/z 198.067526, Mass diff 0 (1.09 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.05997": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10205": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "252.07788": "Theoretical m/z 252.078106, Mass diff 0 (0.9 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False"}, "num_peaks": "64", "compound_name": "trans-Cyphenothrin", "retention_time": null, "retention_index": 2656.7, "precursor_mz": 365.31995, "collision_energy": "70eV", "peaks_json": [[75.02611, 4378.0], [77.03859, 35509.0], [78.04643, 4554.0], [79.05425, 78019.0], [80.05759, 7270.0], [81.06992, 305071.0], [82.07324, 21961.0], [83.08556, 8374.0], [87.04401, 3452.0], [88.03074, 5432.0], [91.05428, 38140.0], [93.06995, 32349.0], [94.04137, 4757.0], [95.08556, 70935.0], [96.08889, 3834.0], [97.1012, 10088.0], [103.0542, 5766.0], [105.06992, 18854.0], [107.08553, 14383.0], [109.10126, 8980.0], [114.0338, 14910.0], [115.05424, 25587.0], [116.04938, 10372.0], [119.0855, 5175.0], [121.06481, 4597.0], [121.10118, 81102.0], [122.10458, 8481.0], [123.11681, 320912.0], [124.12022, 32617.0], [127.05429, 3815.0], [139.05426, 10204.0], [139.11171, 20968.0], [140.04938, 5273.0], [141.06984, 25699.0], [149.04482, 6578.0], [149.09604, 4960.0], [151.02403, 9407.0], [152.06198, 71352.0], [153.06979, 33407.0], [154.07314, 6561.0], [155.08548, 6155.0], [167.05533, 20198.0], [167.10664, 16279.0], [168.05704, 14904.0], [169.06467, 21256.0], [178.0649, 6974.0], [179.08545, 8206.0], [180.08069, 34821.0], [181.06468, 207550.0], [182.06816, 29384.0], [183.08026, 5955.0], [190.06496, 5926.0], [197.05975, 7559.0], [198.06731, 3217.0], [206.05997, 20629.0], [207.0323, 12998.0], [207.10205, 11773.0], [208.03143, 7608.0], [209.08356, 33809.0], [210.08681, 4434.0], [223.06329, 3229.0], [228.02113, 3623.0], [252.07788, 8357.0], [355.06982, 6181.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C26H23F2NO4", "inchikey": "GBIHOLCMZGAKNG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03861": "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04647": "Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04646": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "94.0414": "Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.04922": "Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "103.05429": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06999": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.04141": "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O", "107.0492": "Theoretical m/z 107.049141, Mass diff 0 (0.55 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "114.03388": "Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05429": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04954": "Theoretical m/z 116.049472, Mass diff 0 (0.58 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "117.06991": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08565": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06486": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.04408": "Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06988": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08559": "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "132.04445": "Theoretical m/z 132.044391, Mass diff 0 (0.44 ppm), SMILES *OC(C#N)C=1C=CC=C(*)C1, Annotation [C8H7NO-H]+, Rule of HR True", "133.06486": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "134.07266": "Theoretical m/z 134.073165, Mass diff 0 (0 ppm), Formula C9H10O", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06993": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.06477": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "157.04596": "Theoretical m/z 157.045948, Mass diff 0 (0.08 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True", "169.06476": "Theoretical m/z 169.064792, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "171.06155": "Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O", "173.04094": "Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2", "178.06508": "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06477": "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08055": "Theoretical m/z 183.080448, Mass diff 0 (0.56 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05983": "Theoretical m/z 197.059701, Mass diff 0 (0.65 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06772": "Theoretical m/z 198.067526, Mass diff 0 (0.98 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "199.0929": "Theoretical m/z 199.092899, Mass diff 0 (0.01 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True", "201.03586": "Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True", "206.06018": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.06795": "Theoretical m/z 207.067862, Mass diff 0 (0.42 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-2H]+, Rule of HR False", "208.07593": "Theoretical m/z 208.075687, Mass diff 0 (1.17 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "209.08366": "Theoretical m/z 209.083512, Mass diff 0 (0.71 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "451.1593": "Theoretical m/z 451.158967, Mass diff 0 (0.74 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(OC(F)F)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C26H23F2NO4]+, Rule of HR False"}, "num_peaks": "73", "compound_name": "Flucythrinate_isomer1", "retention_time": null, "retention_index": 2833.7, "precursor_mz": 451.1593, "collision_energy": "70eV", "peaks_json": [[77.03861, 47578.0], [78.04647, 12606.0], [79.05428, 17752.0], [89.03862, 21908.0], [90.04646, 22093.0], [91.05431, 44702.0], [94.0414, 14884.0], [95.04922, 24032.0], [103.05429, 10637.0], [105.06999, 17936.0], [106.04141, 8249.0], [107.0492, 208568.0], [108.0525, 24633.0], [114.03388, 15984.0], [115.05429, 52515.0], [116.04954, 20987.0], [117.06991, 17562.0], [119.08565, 9800.0], [121.06486, 18386.0], [123.04408, 11835.0], [127.03095, 33413.0], [128.06209, 7807.0], [129.06988, 13217.0], [131.08559, 13625.0], [132.04445, 9814.0], [133.06486, 25170.0], [134.07266, 8643.0], [139.0542, 13285.0], [141.06993, 43487.0], [142.07774, 9875.0], [145.06477, 7872.0], [149.04489, 16185.0], [151.02416, 15217.0], [152.06204, 84996.0], [153.06985, 50974.0], [154.07765, 14273.0], [155.06035, 11997.0], [156.03812, 24124.0], [157.04596, 741528.0], [158.04932, 68372.0], [163.00771, 22953.0], [165.00484, 11601.0], [167.05547, 9069.0], [168.05705, 23979.0], [169.06476, 25196.0], [171.06155, 59081.0], [173.04094, 41608.0], [178.06508, 14396.0], [180.08073, 59033.0], [181.06477, 339918.0], [182.06821, 48509.0], [183.08055, 14893.0], [184.03307, 141135.0], [185.03645, 13253.0], [190.06508, 8658.0], [197.05983, 29711.0], [198.06772, 12695.0], [199.0929, 314386.0], [200.09628, 40481.0], [201.03586, 19271.0], [202.0388, 8323.0], [206.06018, 26498.0], [207.03235, 15731.0], [207.06795, 15243.0], [208.07593, 20273.0], [209.01166, 71986.0], [209.08366, 64899.0], [210.08688, 10189.0], [210.99083, 7675.0], [225.04298, 244372.0], [225.07846, 244219.0], [226.04186, 47316.0], [451.1593, 18375.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C26H23F2NO4", "inchikey": "GBIHOLCMZGAKNG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.02608": "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "90.04644": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "92.06208": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "95.04919": "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "95.08556": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "103.05427": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04916": "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "114.03386": "Theoretical m/z 114.033822, Mass diff 0 (0.33 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06983": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06478": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "128.06198": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "133.06477": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "134.03618": "Theoretical m/z 134.036779, Mass diff 0 (0 ppm), Formula C8H6O2", "141.06984": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.10106": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08554": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.04588": "Theoretical m/z 157.045948, Mass diff 0 (0.43 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True", "169.03459": "Theoretical m/z 169.03124, Mass diff -0.004 (0 ppm), Formula C5H7F2O4", "169.06462": "Theoretical m/z 169.064792, Mass diff 0 (1.02 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "171.06145": "Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O", "173.04086": "Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2", "180.08067": "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08017": "Theoretical m/z 183.080448, Mass diff 0 (1.52 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05974": "Theoretical m/z 197.059701, Mass diff 0 (0.2 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "199.0928": "Theoretical m/z 199.092899, Mass diff 0 (0.5 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True", "201.03571": "Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True", "206.06012": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10191": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "209.08356": "Theoretical m/z 209.083512, Mass diff 0 (0.23 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "283.03043": "Theoretical m/z 283.035932, Mass diff 0.005 (0 ppm), Formula C20H5F2", "285.00973": "Theoretical m/z 285.014053, Mass diff 0.004 (0 ppm), Formula C22H2F", "299.06162": "Theoretical m/z 299.067232, Mass diff 0.005 (0 ppm), Formula C21H9F2"}, "num_peaks": "61", "compound_name": "Flucythrinate_isomer2", "retention_time": null, "retention_index": 2862.3, "precursor_mz": 451.15881, "collision_energy": "70eV", "peaks_json": [[75.02608, 9835.0], [78.04642, 11877.0], [90.04644, 11871.0], [92.06208, 7175.0], [95.04919, 16920.0], [95.08556, 19345.0], [103.05427, 8719.0], [105.06992, 6626.0], [107.04916, 145936.0], [108.05249, 18718.0], [114.03386, 12011.0], [115.05424, 36857.0], [117.06983, 10023.0], [119.08559, 7378.0], [121.06478, 13114.0], [128.06198, 6557.0], [133.06477, 21167.0], [134.03618, 6817.0], [141.06984, 26395.0], [145.10106, 8976.0], [151.02406, 7548.0], [152.06195, 11820.0], [153.06979, 34890.0], [154.07327, 8230.0], [155.08554, 9240.0], [156.0379, 21817.0], [157.04588, 548015.0], [158.04922, 48818.0], [168.05705, 12295.0], [169.03459, 8562.0], [169.06462, 22589.0], [171.06145, 38776.0], [173.04086, 17505.0], [178.07767, 7732.0], [180.08067, 27264.0], [181.06467, 183257.0], [182.06808, 17540.0], [183.08017, 12481.0], [184.03294, 90567.0], [184.08815, 8372.0], [185.03638, 6447.0], [197.05974, 8016.0], [199.0928, 214037.0], [200.09621, 18311.0], [201.03571, 30565.0], [206.06012, 15284.0], [207.03229, 15547.0], [207.10191, 11469.0], [209.08356, 37763.0], [210.08676, 6151.0], [210.99084, 6629.0], [211.06044, 7976.0], [225.04286, 126499.0], [225.07837, 142583.0], [226.04186, 36572.0], [227.02212, 21444.0], [266.99918, 6939.0], [281.05106, 7481.0], [283.03043, 6404.0], [285.00973, 9335.0], [299.06162, 5597.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H22ClNO3", "inchikey": "NYPJDWWKZLNGGM-RPWUZVMVSA-N", "inchi": "", "smiles": "CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "88.03068": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03858": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04639": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "95.08555": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.0699": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "113.01526": "Theoretical m/z 113.015257, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C=C1, Annotation [C6H5Cl+H]+, Rule of HR True", "114.03378": "Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06203": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06986": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "125.01525": "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06982": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08546": "Theoretical m/z 131.085519, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "139.03087": "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl", "140.04958": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.01009": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06975": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.06978": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.06209": "Theoretical m/z 167.062198, Mass diff 0 (0.65 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True", "168.0569": "Theoretical m/z 168.056967, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.06471": "Theoretical m/z 169.064792, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "170.07259": "Theoretical m/z 170.072617, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O]+, Rule of HR False", "171.00203": "Theoretical m/z 171.000153, Mass diff -0.002 (0 ppm), Formula C11H4Cl", "178.0649": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "180.08061": "Theoretical m/z 180.08078, Mass diff 0 (-0.94 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06465": "Theoretical m/z 181.064798, Mass diff 0 (0.82 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "190.06514": "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3", "197.05952": "Theoretical m/z 197.059701, Mass diff 0 (0.92 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06729": "Theoretical m/z 198.067526, Mass diff 0 (1.19 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.06001": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "225.04283": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl", "226.04164": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "285.00961": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "419.1279": "Theoretical m/z 419.128266, Mass diff 0 (0.87 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False"}, "num_peaks": "65", "compound_name": "cis-Fenvalerate", "retention_time": null, "retention_index": 2945.0, "precursor_mz": 419.1279, "collision_energy": "70eV", "peaks_json": [[75.02608, 14592.0], [77.03857, 59264.0], [78.04643, 17589.0], [79.05424, 12359.0], [88.03068, 11536.0], [89.03858, 111874.0], [90.04639, 17455.0], [91.05426, 37782.0], [95.08555, 16786.0], [103.05421, 34196.0], [105.0699, 13386.0], [113.01526, 26712.0], [114.03378, 33206.0], [115.05422, 155035.0], [116.06203, 64961.0], [117.06986, 40815.0], [124.00746, 61833.0], [125.01525, 1120647.0], [126.01859, 112807.0], [127.01228, 363147.0], [128.06203, 41546.0], [129.06982, 15483.0], [131.08546, 12477.0], [139.03087, 90597.0], [140.04958, 12352.0], [141.01009, 65617.0], [141.06985, 132381.0], [143.00719, 13904.0], [147.03142, 35364.0], [151.02403, 31766.0], [152.00226, 300698.0], [152.06195, 132072.0], [153.06975, 77394.0], [153.99933, 56006.0], [154.07773, 15741.0], [155.0602, 16457.0], [165.06978, 15733.0], [167.06209, 205940.0], [168.0569, 58484.0], [169.03464, 41486.0], [169.06471, 162993.0], [170.0126, 11503.0], [170.07259, 35482.0], [171.00203, 11332.0], [178.0649, 17341.0], [179.06042, 13127.0], [180.08061, 85110.0], [181.06465, 479338.0], [182.06808, 69678.0], [190.06514, 11516.0], [197.05952, 60943.0], [198.06729, 29730.0], [206.06001, 44585.0], [207.03223, 29534.0], [207.06813, 23357.0], [208.03139, 26373.0], [209.01155, 16664.0], [209.08351, 115820.0], [210.08673, 22656.0], [223.06335, 12484.0], [225.04283, 602857.0], [225.07832, 590504.0], [226.04164, 90837.0], [285.00961, 12327.0], [419.1279, 30668.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H22ClNO3", "inchikey": "NYPJDWWKZLNGGM-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08554": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06208": "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08556": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "87.04416": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03856": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04134": "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.0934": "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12", "102.04642": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05428": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06204": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06993": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "109.10121": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "114.03381": "Theoretical m/z 114.033822, Mass diff 0 (0.11 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06208": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06985": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06476": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "125.01526": "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06198": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06985": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08563": "Theoretical m/z 131.085519, Mass diff 0 (0.85 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "139.03091": "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl", "141.01016": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06982": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.06207": "Theoretical m/z 167.062198, Mass diff 0 (0.77 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True", "168.05696": "Theoretical m/z 168.056967, Mass diff 0 (0.04 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "179.08546": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.0804": "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05966": "Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06732": "Theoretical m/z 198.067526, Mass diff 0 (1.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.06024": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10207": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "211.99058": "Theoretical m/z 211.990316, Mass diff -0.001 (0 ppm), Formula C12H3ClNO", "225.04283": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl", "226.04158": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.0221": "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO", "229.00133": "Theoretical m/z 229.005632, Mass diff 0.004 (0 ppm), Formula C13H6ClO2", "267.99817": "Theoretical m/z 267.995402, Mass diff -0.003 (0 ppm), Formula C18H3ClN", "283.03036": "Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl", "324.98624": "Theoretical m/z 324.984503, Mass diff -0.002 (0 ppm), Formula C24H2Cl", "341.01706": "Theoretical m/z 341.015803, Mass diff -0.002 (0 ppm), Formula C25H6Cl", "419.12869": "Theoretical m/z 419.128266, Mass diff 0 (1.01 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False"}, "num_peaks": "82", "compound_name": "trans-Fenvalerate", "retention_time": null, "retention_index": 2965.3, "precursor_mz": 419.12869, "collision_energy": "70eV", "peaks_json": [[71.08554, 7711.0], [73.04681, 10862.0], [77.03858, 16299.0], [79.05424, 8628.0], [80.06208, 3330.0], [80.91576, 3133.0], [81.06988, 3747.0], [83.08556, 3097.0], [87.04416, 3656.0], [88.03076, 3573.0], [89.03856, 28448.0], [91.05426, 16170.0], [93.06995, 3924.0], [94.04134, 13047.0], [95.08552, 3618.0], [96.0934, 3031.0], [102.04642, 3711.0], [103.05428, 5490.0], [104.06204, 3832.0], [105.06993, 7059.0], [109.10121, 3341.0], [114.03381, 7158.0], [115.05422, 19832.0], [116.06208, 20080.0], [117.06985, 12445.0], [121.06476, 6311.0], [124.00743, 14435.0], [125.01526, 302741.0], [126.01864, 26226.0], [127.01229, 74137.0], [128.06198, 12554.0], [129.06985, 6061.0], [131.08563, 7320.0], [139.03091, 26390.0], [141.01016, 18461.0], [141.06985, 36405.0], [147.06546, 8247.0], [149.04478, 6476.0], [151.024, 9991.0], [152.00227, 4231.0], [152.06195, 30126.0], [153.00325, 3032.0], [153.06982, 19135.0], [153.99933, 13681.0], [154.0777, 7049.0], [155.08548, 5171.0], [165.06982, 5298.0], [166.0733, 3468.0], [167.06207, 54223.0], [168.05696, 14804.0], [169.03462, 36311.0], [169.05924, 21108.0], [179.08546, 4064.0], [180.08073, 15938.0], [181.06467, 111029.0], [182.06819, 8898.0], [183.0804, 6012.0], [191.00081, 5435.0], [192.97998, 3358.0], [196.97513, 10079.0], [197.05966, 7276.0], [198.06732, 7332.0], [206.06024, 6273.0], [207.10207, 3838.0], [208.0313, 7578.0], [209.08366, 10678.0], [210.08675, 5559.0], [211.99058, 3792.0], [223.06364, 3465.0], [225.04283, 148599.0], [225.07834, 87530.0], [226.04158, 29587.0], [227.0221, 15595.0], [228.02106, 6429.0], [229.00133, 8917.0], [251.00397, 3618.0], [265.01971, 5738.0], [267.99817, 3123.0], [283.03036, 11754.0], [324.98624, 3642.0], [341.01706, 3741.0], [419.12869, 8535.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Br2NO3", "inchikey": "OWZREIFADZCYQD-NSHGMRRFSA-N", "inchi": "", "smiles": "CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03079": "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06211": "Theoretical m/z 80.062054, Mass diff 0 (0.7 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "85.1012": "Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True", "87.0441": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04645": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.0621": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06994": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "97.1012": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "102.04642": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "104.06209": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06993": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.0414": "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O", "107.04924": "Theoretical m/z 107.049141, Mass diff 0 (0.93 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "109.1012": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "113.13238": "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17", "114.03397": "Theoretical m/z 114.033822, Mass diff 0 (1.29 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "116.062": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "120.05693": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06984": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.10121": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.10908": "Theoretical m/z 134.10955, Mass diff 0 (0 ppm), Formula C10H14", "135.11681": "Theoretical m/z 135.116821, Mass diff 0 (-0.08 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "139.05431": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "147.06555": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "149.13249": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "151.14793": "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19", "153.06976": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0855": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "179.08551": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "179.96428": "Theoretical m/z 179.966016, Mass diff 0.001 (0 ppm), Formula C4H7BrNO2", "180.08067": "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.0647": "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "192.00044": "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16", "197.05959": "Theoretical m/z 197.059701, Mass diff 0 (0.56 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "197.13219": "Theoretical m/z 197.133026, Mass diff 0 (0 ppm), Formula C15H17", "197.97476": "Theoretical m/z 197.97658, Mass diff 0.001 (0 ppm), Formula C4H9BrNO3", "206.06027": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "208.03137": "Theoretical m/z 208.033701, Mass diff 0.002 (0 ppm), Formula C7H15BrNO", "213.05748": "Theoretical m/z 213.055169, Mass diff -0.003 (0 ppm), Formula C13H9O3", "215.08551": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "215.98541": "Theoretical m/z 215.984744, Mass diff -0.001 (0 ppm), Formula C14O3", "226.04184": "Theoretical m/z 226.044266, Mass diff 0.002 (0 ppm), Formula C7H17BrNO2", "230.98068": "Theoretical m/z 230.980937, Mass diff 0 (0 ppm), Formula C12H8Br", "234.9727": "Theoretical m/z 234.975852, Mass diff 0.003 (0 ppm), Formula C11H8BrO", "248.98883": "Theoretical m/z 248.991502, Mass diff 0.002 (0 ppm), Formula C12H10BrO", "250.90617": "Theoretical m/z 250.906543, Mass diff 0 (1.49 ppm), SMILES *C1C(C=C(Br)Br)C1(C)C, Annotation [C7H10Br2-H]+, Rule of HR True", "252.98344": "Theoretical m/z 252.986417, Mass diff 0.002 (0 ppm), Formula C11H10BrO2", "254.90257": "Theoretical m/z 254.902014, Mass diff -0.001 (0 ppm), Formula C6H9Br2O", "254.96288": "Theoretical m/z 254.965681, Mass diff 0.002 (0 ppm), Formula C10H8BrO3", "265.01978": "Theoretical m/z 265.022802, Mass diff 0.002 (0 ppm), Formula C13H14BrO", "266.99918": "Theoretical m/z 267.002067, Mass diff 0.002 (0 ppm), Formula C12H12BrO2", "268.97842": "Theoretical m/z 268.981331, Mass diff 0.002 (0 ppm), Formula C11H10BrO3", "270.97528": "Theoretical m/z 270.975852, Mass diff 0 (0 ppm), Formula C14H8BrO", "279.07202": "Theoretical m/z 279.074838, Mass diff 0.002 (0 ppm), Formula C15H20Br", "285.00973": "Theoretical m/z 285.012631, Mass diff 0.002 (0 ppm), Formula C12H14BrO3", "286.00916": "Theoretical m/z 286.00788, Mass diff -0.002 (0 ppm), Formula C11H13BrNO3", "287.00653": "Theoretical m/z 287.007152, Mass diff 0 (0 ppm), Formula C15H12BrO", "300.06073": "Theoretical m/z 300.059916, Mass diff -0.001 (0 ppm), Formula C13H19BrNO2", "323.00699": "Theoretical m/z 323.007152, Mass diff 0 (0 ppm), Formula C18H12BrO", "324.98645": "Theoretical m/z 324.986417, Mass diff -0.001 (0 ppm), Formula C17H10BrO2", "327.99686": "Theoretical m/z 327.997316, Mass diff 0 (0 ppm), Formula C16H11BrNO2", "339.03857": "Theoretical m/z 339.038452, Mass diff -0.001 (0 ppm), Formula C19H16BrO", "341.01767": "Theoretical m/z 341.017717, Mass diff -0.001 (0 ppm), Formula C18H14BrO2", "343.99786": "Theoretical m/z 343.99223, Mass diff -0.006 (0 ppm), Formula C16H11BrNO3", "344.97632": "Theoretical m/z 344.970094, Mass diff -0.007 (0 ppm), Formula C10H19Br2O3", "345.97668": "Theoretical m/z 345.980599, Mass diff 0.003 (0 ppm), Formula C13H18Br2N", "355.06986": "Theoretical m/z 355.069752, Mass diff -0.001 (0 ppm), Formula C20H20BrO", "387.00247": "Theoretical m/z 387.002067, Mass diff -0.001 (0 ppm), Formula C22H12BrO2", "400.98492": "Theoretical m/z 400.981331, Mass diff -0.004 (0 ppm), Formula C22H10BrO3"}, "num_peaks": "144", "compound_name": "Deltamethrin", "retention_time": null, "retention_index": 3045.5, "precursor_mz": 489.12466, "collision_energy": "70eV", "peaks_json": [[73.04682, 6109.0], [74.04641, 4386.0], [74.97178, 1157.0], [76.03079, 4920.0], [77.03859, 15839.0], [79.05425, 3383.0], [79.92563, 1996.0], [80.06211, 2591.0], [80.91576, 2614.0], [81.92363, 3400.0], [85.1012, 4531.0], [87.0441, 1854.0], [88.95096, 1647.0], [89.0386, 5018.0], [89.95053, 1151.0], [90.04645, 893.0], [91.05428, 30144.0], [92.0621, 10288.0], [93.06994, 18118.0], [94.04137, 2501.0], [97.1012, 1073.0], [102.04642, 3174.0], [104.06209, 4116.0], [105.06993, 3640.0], [106.0414, 3391.0], [107.04924, 3037.0], [109.1012, 2807.0], [113.13238, 1370.0], [114.03397, 3197.0], [116.062, 3106.0], [117.01863, 3231.0], [120.05693, 1520.0], [128.06209, 3048.0], [129.06984, 2893.0], [133.01356, 2148.0], [133.10121, 2847.0], [134.10908, 971.0], [135.11681, 1928.0], [138.00792, 1124.0], [139.05431, 3624.0], [142.07771, 2077.0], [147.06555, 9190.0], [149.13249, 1731.0], [151.14793, 1058.0], [152.06206, 4040.0], [153.00334, 3192.0], [153.06976, 1741.0], [154.98259, 1623.0], [155.0855, 2016.0], [162.96991, 2227.0], [163.06074, 1642.0], [164.94897, 4087.0], [166.07318, 1655.0], [166.92834, 2539.0], [167.0554, 3177.0], [169.03461, 7625.0], [171.01392, 4434.0], [171.98817, 51678.0], [174.99394, 1043.0], [179.03442, 2660.0], [179.08551, 1281.0], [179.96428, 1900.0], [180.08067, 16942.0], [180.98013, 1804.0], [181.0647, 88628.0], [182.06799, 8941.0], [182.95955, 2271.0], [183.27495, 887.0], [184.0881, 943.0], [191.00095, 9064.0], [192.00044, 3494.0], [193.04985, 3576.0], [197.05959, 3886.0], [197.13219, 1585.0], [197.97476, 1910.0], [203.00092, 982.0], [206.06027, 4348.0], [207.03229, 40656.0], [208.03137, 5965.0], [209.0116, 5472.0], [209.08368, 2994.0], [212.06384, 4079.0], [213.00639, 2981.0], [213.05748, 1351.0], [215.08551, 1759.0], [215.98541, 2730.0], [221.08437, 4719.0], [222.08392, 2104.0], [223.02722, 1109.0], [224.02643, 1093.0], [226.04184, 8433.0], [229.00143, 10038.0], [230.98068, 1621.0], [234.9727, 1028.0], [240.0943, 1187.0], [248.98883, 1568.0], [250.90617, 6525.0], [252.90463, 24991.0], [252.98344, 2526.0], [254.90257, 8882.0], [254.96288, 1930.0], [265.01978, 5779.0], [266.01993, 3206.0], [266.99918, 13519.0], [267.0686, 2400.0], [267.99817, 4604.0], [268.97842, 5193.0], [270.97528, 2364.0], [271.02756, 1676.0], [279.07202, 2095.0], [285.00973, 1242.0], [285.07947, 5094.0], [286.00916, 2061.0], [287.00653, 2243.0], [295.10263, 1817.0], [300.06073, 4617.0], [302.05896, 985.0], [323.00699, 2381.0], [324.98645, 4040.0], [327.99686, 1275.0], [339.03857, 3477.0], [341.01767, 5920.0], [342.01788, 2554.0], [343.99786, 1644.0], [344.97632, 1961.0], [345.97668, 2638.0], [355.06986, 3949.0], [357.0657, 4465.0], [387.00247, 2777.0], [387.07144, 1639.0], [399.00595, 1401.0], [400.98492, 1093.0], [401.98511, 1228.0], [413.05759, 928.0], [415.10706, 2801.0], [416.10822, 2490.0], [429.08856, 3227.0], [430.08932, 2048.0], [431.08691, 2595.0], [432.08722, 1382.0], [447.34723, 2964.0], [475.07217, 3739.0], [475.14255, 2122.0], [504.10764, 1890.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11Cl3NO4P", "inchikey": "OTMOUPHCTWPNSL-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOP(=O)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05421": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "80.97361": "Theoretical m/z 80.973606, Mass diff 0 (0.05 ppm), SMILES *OP(*)(=O)O*, Annotation [H3O3P-H]+, Rule of HR True", "87.99484": "Theoretical m/z 87.995402, Mass diff 0 (0 ppm), Formula C3H3ClN", "90.99433": "Theoretical m/z 90.99434, Mass diff 0 (0.11 ppm), SMILES *P(*)(=O)OCC, Annotation [C2H7O2P-3H]+, Rule of HR True", "91.05423": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "97.97922": "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN", "98.98415": "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P", "105.06988": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.94496": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "109.0049": "Theoretical m/z 109.004909, Mass diff 0 (0.08 ppm), SMILES *OP(*)(=O)OCC, Annotation [C2H7O3P-H]+, Rule of HR True", "113.97414": "Theoretical m/z 113.974666, Mass diff 0 (0 ppm), Formula C4HClNO", "119.08546": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "132.94806": "Theoretical m/z 132.945924, Mass diff -0.003 (0 ppm), Formula CH3Cl2O3", "133.95584": "Theoretical m/z 133.956429, Mass diff 0 (0 ppm), Formula C4H2Cl2N", "149.95064": "Theoretical m/z 149.951168, Mass diff 0 (0 ppm), Formula C3H2ClNO2P", "151.94777": "Theoretical m/z 151.945688, Mass diff -0.003 (0 ppm), Formula C6ClNP", "160.9429": "Theoretical m/z 160.942969, Mass diff 0 (0.43 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-2H]+, Rule of HR False", "161.95078": "Theoretical m/z 161.950794, Mass diff 0 (0.09 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-H]+, Rule of HR True", "163.9478": "Theoretical m/z 163.945688, Mass diff -0.003 (0 ppm), Formula C7ClNP", "167.91679": "Theoretical m/z 167.917281, Mass diff 0 (0 ppm), Formula C3HCl2NOP", "168.92459": "Theoretical m/z 168.922426, Mass diff -0.003 (0 ppm), Formula H4Cl2O4P", "171.95169": "Theoretical m/z 171.948757, Mass diff -0.003 (0 ppm), Formula C4H5Cl3N", "177.9455": "Theoretical m/z 177.946082, Mass diff 0 (0 ppm), Formula C4H2ClNO3P", "179.91682": "Theoretical m/z 179.916904, Mass diff 0 (0.47 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N-H]+, Rule of HR True", "180.92459": "Theoretical m/z 180.924729, Mass diff 0 (0.77 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N]+, Rule of HR False", "182.92175": "Theoretical m/z 182.925189, Mass diff 0.003 (0 ppm), Formula C4HCl2O4", "189.98181": "Theoretical m/z 189.982468, Mass diff 0 (0 ppm), Formula C6H6ClNO2P", "191.97899": "Theoretical m/z 191.976988, Mass diff -0.003 (0 ppm), Formula C9H4ClNP", "196.91951": "Theoretical m/z 196.919648, Mass diff 0 (0.7 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H2Cl3NO]+, Rule of HR False", "199.92435": "Theoretical m/z 199.922366, Mass diff -0.003 (0 ppm), Formula C7HCl2NP", "201.92142": "Theoretical m/z 201.92276, Mass diff 0.001 (0 ppm), Formula C3H3Cl2NO3P", "205.93243": "Theoretical m/z 205.932931, Mass diff 0 (0 ppm), Formula C6H3Cl2NOP", "206.94031": "Theoretical m/z 206.940269, Mass diff -0.001 (0 ppm), Formula C9HClO2P", "207.92946": "Theoretical m/z 207.933325, Mass diff 0.003 (0 ppm), Formula C2H5Cl2NO4P", "208.93724": "Theoretical m/z 208.940839, Mass diff 0.003 (0 ppm), Formula C6H3Cl2O4", "209.92729": "Theoretical m/z 209.927295, Mass diff 0 (0.03 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(*)=O, Annotation [C5H4Cl2NO2P-H]+, Rule of HR True", "210.99078": "Theoretical m/z 210.992698, Mass diff 0.001 (0 ppm), Formula C6H9ClO4P", "211.92448": "Theoretical m/z 211.922366, Mass diff -0.003 (0 ppm), Formula C8HCl2NP", "223.94295": "Theoretical m/z 223.943495, Mass diff 0 (0 ppm), Formula C6H5Cl2NO2P", "225.94009": "Theoretical m/z 225.938016, Mass diff -0.003 (0 ppm), Formula C9H3Cl2NP", "241.91696": "Theoretical m/z 241.917675, Mass diff 0 (0 ppm), Formula C5H3Cl2NO4P", "243.91408": "Theoretical m/z 243.912372, Mass diff -0.002 (0 ppm), Formula C9HCl3NO", "251.93748": "Theoretical m/z 251.93786, Mass diff 0 (1.51 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(=O)OCC, Annotation [C7H8Cl2NO3P-3H]+, Rule of HR True", "259.88275": "Theoretical m/z 259.883228, Mass diff 0 (1.84 ppm), SMILES *OP(*)(=O)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO3P-H]+, Rule of HR True", "261.88052": "Theoretical m/z 261.878308, Mass diff -0.003 (0 ppm), Formula C8Cl3NOP", "269.94836": "Theoretical m/z 269.948413, Mass diff 0 (0.2 ppm), SMILES *OP(=O)(OC1=NC(Cl)=C(Cl)C=C1*)OCC, Annotation [C7H8Cl2NO4P-H]+, Rule of HR True", "271.94546": "Theoretical m/z 271.941302, Mass diff -0.005 (0 ppm), Formula C4H10Cl3NO4P", "277.89368": "Theoretical m/z 277.893812, Mass diff 0 (0.48 ppm), SMILES *OP(=O)(O*)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO4P+H]+, Rule of HR True", "279.89072": "Theoretical m/z 279.888873, Mass diff -0.002 (0 ppm), Formula C8H2Cl3NO2P", "287.91391": "Theoretical m/z 287.914539, Mass diff 0.001 (2.18 ppm), SMILES *P(=O)(OC1=NC(Cl)=C(Cl)C=C1Cl)OCC, Annotation [C7H7Cl3NO3P-H]+, Rule of HR True", "297.97955": "Theoretical m/z 297.979725, Mass diff 0 (0.59 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(=O)(OCC)OCC, Annotation [C9H12Cl2NO4P-H]+, Rule of HR True"}, "num_peaks": "93", "compound_name": "Chlorpyrifos oxon", "retention_time": null, "retention_index": 1968.1, "precursor_mz": 307.92197, "collision_energy": "70eV", "peaks_json": [[75.02606, 5795.0], [77.03854, 8689.0], [79.05421, 10229.0], [80.91576, 6251.0], [80.97361, 34554.0], [87.99484, 7710.0], [90.99433, 15903.0], [91.05423, 7956.0], [97.10118, 13163.0], [97.97922, 75207.0], [98.98415, 134531.0], [99.97622, 21345.0], [105.06988, 7870.0], [106.94496, 82884.0], [108.94201, 59882.0], [109.0049, 233500.0], [110.93906, 9710.0], [113.97414, 12154.0], [119.08546, 6909.0], [120.94204, 5589.0], [131.0855, 6320.0], [132.94806, 14900.0], [133.95584, 27539.0], [134.94505, 5844.0], [135.11684, 7455.0], [135.9529, 17775.0], [145.10114, 7791.0], [149.95064, 17171.0], [151.94777, 10507.0], [159.11674, 7871.0], [160.9429, 12961.0], [161.95078, 7424.0], [163.9478, 10746.0], [167.91679, 37317.0], [168.92459, 131890.0], [169.91383, 44483.0], [170.9216, 134959.0], [171.95169, 16125.0], [172.91875, 37535.0], [177.9455, 15520.0], [179.91682, 20829.0], [180.92459, 13340.0], [181.91373, 8671.0], [182.92175, 6792.0], [187.14789, 7921.0], [189.16356, 6040.0], [189.98181, 32077.0], [191.97899, 10723.0], [196.91951, 281194.0], [197.92316, 30739.0], [198.91653, 253516.0], [199.92435, 24542.0], [200.91356, 81410.0], [201.92142, 8257.0], [202.91087, 7596.0], [205.93243, 9174.0], [206.94031, 29286.0], [207.92946, 13213.0], [208.93724, 30536.0], [209.92729, 15647.0], [210.99078, 7417.0], [211.92448, 8101.0], [223.94295, 19304.0], [225.04277, 8244.0], [225.94009, 15950.0], [229.19476, 6663.0], [240.90929, 6439.0], [241.91696, 541866.0], [242.92032, 32488.0], [243.91408, 347865.0], [244.21399, 13134.0], [244.91745, 20500.0], [245.9111, 54352.0], [251.93748, 6728.0], [257.22623, 11696.0], [259.88275, 13548.0], [261.88052, 17356.0], [268.97821, 12675.0], [269.94836, 381008.0], [270.9516, 33395.0], [271.94546, 246556.0], [272.94907, 16751.0], [273.94244, 31812.0], [277.89368, 73737.0], [279.89072, 73106.0], [281.88782, 18790.0], [287.91391, 8471.0], [297.97955, 174921.0], [298.98257, 14997.0], [299.97653, 108395.0], [300.06042, 20068.0], [300.97998, 10650.0], [301.97369, 11266.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H19ClF3NO3", "inchikey": "ZXQYGBMAQZUVMI-GCMPRSNUSA-N", "inchi": "", "smiles": "CC1(C)[C@@H](\\C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.02607": "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO", "77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05427": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06997": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04917": "Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "109.04479": "Theoretical m/z 109.045353, Mass diff 0 (0 ppm), Formula C7H6F", "114.03384": "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04951": "Theoretical m/z 116.049472, Mass diff 0 (0.32 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "127.03536": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "139.05426": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.05103": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "145.0258": "Theoretical m/z 145.02651, Mass diff 0 (0 ppm), Formula C7H4F3", "152.062": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06026": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "159.0416": "Theoretical m/z 159.044604, Mass diff 0.002 (0 ppm), Formula C10H7O2", "161.05722": "Theoretical m/z 161.05726, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True", "168.05693": "Theoretical m/z 168.056967, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.0647": "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "177.02759": "Theoretical m/z 177.027719, Mass diff 0 (0.73 ppm), SMILES *C1C(C=C(Cl)C(*)(F)F)C1(C)C, Annotation [C8H11ClF2-3H]+, Rule of HR True", "178.06508": "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3", "179.06032": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.0647": "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08037": "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.03386": "Theoretical m/z 197.033939, Mass diff 0 (0.4 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True", "206.06004": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "208.07571": "Theoretical m/z 208.075687, Mass diff 0 (0.11 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "225.04288": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl", "314.07883": "Theoretical m/z 314.079274, Mass diff 0 (0 ppm), Formula C18H11F3NO"}, "num_peaks": "41", "compound_name": "lambda-Cyhalothrin", "retention_time": null, "retention_index": 2585.3, "precursor_mz": 449.1003, "collision_energy": "70eV", "peaks_json": [[75.02607, 21074.0], [77.03859, 83914.0], [79.05426, 26414.0], [89.0386, 23474.0], [91.05427, 104355.0], [93.06997, 21923.0], [95.04917, 29882.0], [109.04479, 23297.0], [114.03384, 26572.0], [115.05424, 106324.0], [116.04951, 47140.0], [127.03536, 34574.0], [139.05426, 41828.0], [141.05103, 964333.0], [145.0258, 25674.0], [151.02406, 30861.0], [152.062, 254284.0], [153.06979, 169294.0], [154.07324, 23030.0], [155.06026, 22386.0], [159.0416, 34850.0], [161.05722, 300326.0], [168.05693, 68358.0], [169.0647, 105447.0], [177.02759, 26019.0], [178.06508, 33451.0], [179.06032, 35785.0], [180.08073, 329106.0], [181.0647, 2081925.0], [182.06804, 271768.0], [183.08037, 39087.0], [197.03386, 577028.0], [198.03719, 75738.0], [199.03093, 162571.0], [206.06004, 49001.0], [207.06796, 63048.0], [208.07571, 122351.0], [209.08357, 274066.0], [210.08684, 63100.0], [225.04288, 61505.0], [314.07883, 29814.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H14ClF7O2", "inchikey": "ZFHGXWPMULPQSE-WTKPLQERSA-N", "inchi": "", "smiles": "CC1=C(F)C(F)=C(COC(=O)C2C(\\C=C(/Cl)C(F)(F)F)C2(C)C)C(F)=C1F", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03858": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "91.05427": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06993": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "101.01977": "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2", "107.02916": "Theoretical m/z 107.029703, Mass diff 0 (0 ppm), Formula C7H4F", "125.01978": "Theoretical m/z 125.020282, Mass diff 0 (0 ppm), Formula C7H3F2", "127.03537": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "137.01971": "Theoretical m/z 137.020282, Mass diff 0 (0 ppm), Formula C8H3F2", "141.051": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "143.01024": "Theoretical m/z 143.010309, Mass diff 0 (0.48 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-3H]+, Rule of HR True", "145.02589": "Theoretical m/z 145.025959, Mass diff 0 (0.47 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-H]+, Rule of HR True", "157.02585": "Theoretical m/z 157.025964, Mass diff 0 (0.73 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-3H]+, Rule of HR True", "159.04155": "Theoretical m/z 159.041614, Mass diff 0 (0.4 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-H]+, Rule of HR True", "161.05719": "Theoretical m/z 161.05726, Mass diff 0 (0.43 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True", "163.01645": "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *C=1C(F)=C(F)C(=C(F)C1F)C, Annotation [C7H4F4-H]+, Rule of HR True", "177.03206": "Theoretical m/z 177.032184, Mass diff 0 (0.7 ppm), SMILES *CC1=C(F)C(F)=C(C(F)=C1F)C, Annotation [C8H6F4-H]+, Rule of HR True", "191.01131": "Theoretical m/z 191.012003, Mass diff 0 (0 ppm), Formula C8H3F4O", "197.03381": "Theoretical m/z 197.033939, Mass diff 0 (0.65 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True", "199.03088": "Theoretical m/z 199.031453, Mass diff 0 (0 ppm), Formula C13H8Cl"}, "num_peaks": "26", "compound_name": "Tefluthrin", "retention_time": null, "retention_index": 1811.8, "precursor_mz": 383.08758, "collision_energy": "70eV", "peaks_json": [[77.03858, 280385.0], [87.02296, 197477.0], [91.05427, 592372.0], [93.06993, 244846.0], [101.01977, 347618.0], [107.02916, 336119.0], [125.01978, 262532.0], [127.03537, 2989056.0], [128.03871, 229570.0], [137.01971, 578238.0], [141.051, 5219536.0], [142.05437, 476028.0], [143.01024, 233560.0], [145.02589, 279103.0], [157.02585, 445659.0], [159.04155, 316456.0], [161.05719, 1793897.0], [163.01645, 236417.0], [165.02583, 359237.0], [176.02438, 404157.0], [177.03206, 17756670.0], [178.03536, 1512541.0], [191.01131, 191421.0], [197.03381, 3212558.0], [198.03716, 273577.0], [199.03088, 1031588.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H12Cl2F4O2", "inchikey": "DDVNRFNDOPPVQJ-HQJQHLMTSA-N", "inchi": "", "smiles": "CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=C(F)C(F)=CC(F)=C1F", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.984": "Theoretical m/z 72.983957, Mass diff 0 (0.59 ppm), SMILES *C(Cl)=CC(*)*, Annotation [C3H5Cl-3H]+, Rule of HR True", "75.00414": "Theoretical m/z 75.004631, Mass diff 0 (0 ppm), Formula C3HF2", "77.03861": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05428": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "81.01356": "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F", "81.06994": "Theoretical m/z 81.069878, Mass diff 0 (0.77 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "84.984": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99969": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "89.03863": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.99474": "Theoretical m/z 92.99521, Mass diff 0 (0 ppm), Formula C3F3", "93.06996": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04919": "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "99.00413": "Theoretical m/z 99.004631, Mass diff 0 (0 ppm), Formula C5HF2", "101.01979": "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2", "108.96071": "Theoretical m/z 108.960636, Mass diff 0 (0.68 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.06489": "Theoretical m/z 109.06479, Mass diff 0 (0.92 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "113.00092": "Theoretical m/z 113.001438, Mass diff 0 (0 ppm), Formula C3HF4", "113.01527": "Theoretical m/z 113.015258, Mass diff 0 (0.11 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-5H]+, Rule of HR True", "115.03094": "Theoretical m/z 115.030908, Mass diff 0 (0.28 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True", "120.96069": "Theoretical m/z 120.960634, Mass diff 0 (0.47 ppm), SMILES *C(*)C(*)C=C(Cl)Cl, Annotation [C4H6Cl2-3H]+, Rule of HR True", "124.9556": "Theoretical m/z 124.956095, Mass diff 0 (0 ppm), Formula C3H3Cl2O", "125.01534": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03094": "Theoretical m/z 127.030908, Mass diff 0 (0.25 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "129.02795": "Theoretical m/z 129.028259, Mass diff 0 (0 ppm), Formula C4H8ClF2", "137.00095": "Theoretical m/z 137.001438, Mass diff 0 (0 ppm), Formula C5HF4", "137.05975": "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2", "141.02591": "Theoretical m/z 141.028259, Mass diff 0.002 (0 ppm), Formula C5H8ClF2", "143.01034": "Theoretical m/z 143.010309, Mass diff 0 (0.22 ppm), SMILES *C1=C(F)C=C(F)C(F)=C1C*, Annotation [C7H5F3-3H]+, Rule of HR True", "153.01015": "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO", "155.00717": "Theoretical m/z 155.007524, Mass diff 0 (0 ppm), Formula C5H6ClF2O", "160.99196": "Theoretical m/z 160.992481, Mass diff 0 (0 ppm), Formula C7H7Cl2", "163.01645": "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *CC=1C(F)=C(F)C=C(F)C1F, Annotation [C7H4F4-H]+, Rule of HR True", "176.99576": "Theoretical m/z 176.996353, Mass diff 0 (0 ppm), Formula C7HF4O", "189.03212": "Theoretical m/z 189.032738, Mass diff 0 (0 ppm), Formula C9H5F4", "191.00232": "Theoretical m/z 191.002491, Mass diff 0 (0.89 ppm), SMILES *C(=O)C1C(C=C(Cl)Cl)C1(C)C, Annotation [C8H10Cl2O-H]+, Rule of HR True", "243.07919": "Theoretical m/z 243.079688, Mass diff 0 (0 ppm), Formula C13H11F4", "292.99878": "Theoretical m/z 292.998712, Mass diff 0 (0.23 ppm), SMILES *C(Cl)=CC(*)C(*)C(=O)OCC=1C(F)=C(F)C=C(F)C1F, Annotation [C12H9ClF4O2-3H]+, Rule of HR True", "307.05072": "Theoretical m/z 307.051281, Mass diff 0 (0 ppm), Formula C14H12ClF4O", "335.04565": "Theoretical m/z 335.045642, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(C(=O)OCC=2C(F)=C(F)C=C(F)C2F)C1(C)C, Annotation [C15H13ClF4O2-H]+, Rule of HR True"}, "num_peaks": "55", "compound_name": "Transfluthrin", "retention_time": null, "retention_index": 1902.5, "precursor_mz": 338.04614, "collision_energy": "70eV", "peaks_json": [[72.984, 135721.0], [75.00414, 219782.0], [77.03861, 315433.0], [79.05428, 257644.0], [81.01356, 97454.0], [81.06994, 152393.0], [84.984, 229683.0], [86.99969, 168153.0], [89.03863, 137478.0], [91.05428, 3563412.0], [92.05762, 315817.0], [92.99474, 83785.0], [93.06996, 335026.0], [95.04919, 129490.0], [99.00413, 221285.0], [101.01979, 117413.0], [108.96071, 248360.0], [109.06489, 358466.0], [110.95774, 222972.0], [112.00748, 80571.0], [113.00092, 81353.0], [113.01527, 193389.0], [115.03094, 103570.0], [119.06043, 291199.0], [120.96069, 114854.0], [122.95774, 176220.0], [124.9556, 85831.0], [125.01534, 365426.0], [127.03094, 3306818.0], [128.03433, 382819.0], [129.02795, 1121039.0], [130.03139, 119634.0], [137.00095, 144372.0], [137.05975, 161977.0], [141.02591, 120028.0], [143.01034, 1309310.0], [144.01375, 84344.0], [149.04486, 111851.0], [153.01015, 198105.0], [155.00717, 75117.0], [160.99196, 75411.0], [163.01645, 7489238.0], [164.01984, 577055.0], [165.00458, 1073062.0], [166.00792, 77233.0], [167.00162, 169406.0], [176.99576, 159450.0], [189.03212, 188907.0], [191.00232, 80325.0], [243.07919, 162500.0], [292.99878, 141189.0], [307.05072, 95586.0], [335.04565, 602262.0], [336.04907, 95435.0], [337.04263, 191767.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H20Cl2O3", "inchikey": "RLLPVAHGXHCWKJ-HKUYNNGSSA-N", "inchi": "", "smiles": "CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04646": "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.038575, Mass diff 0 (0.5 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04647": "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05429": "Theoretical m/z 91.054226, Mass diff 0 (0.71 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "115.05429": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "139.05423": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06988": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06033": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00758": "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06987": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "181.06476": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07265": "Theoretical m/z 182.072623, Mass diff 0 (0.15 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.08038": "Theoretical m/z 183.080448, Mass diff 0 (0.37 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "193.07593": "Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl", "219.08066": "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O", "225.04292": "Theoretical m/z 225.04491, Mass diff 0.001 (0 ppm), Formula C9H15Cl2O2", "255.05728": "Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO"}, "num_peaks": "35", "compound_name": "cis-Permethrin", "retention_time": null, "retention_index": 2686.3, "precursor_mz": 375.05478, "collision_energy": "70eV", "peaks_json": [[77.0386, 122044.0], [78.04646, 35948.0], [79.05428, 34425.0], [89.03862, 174542.0], [90.04647, 31073.0], [91.05429, 436047.0], [115.05429, 138131.0], [127.03095, 550642.0], [128.06209, 175988.0], [129.02797, 251794.0], [130.03139, 31150.0], [139.05423, 29418.0], [141.06988, 37237.0], [152.06201, 128686.0], [153.06985, 427458.0], [154.07765, 168769.0], [155.06033, 40228.0], [155.08548, 351746.0], [156.08885, 39178.0], [163.00758, 308163.0], [165.00464, 205199.0], [165.06987, 430868.0], [166.07327, 64548.0], [167.00165, 29505.0], [168.05693, 454171.0], [169.06032, 80604.0], [181.06476, 223111.0], [182.07265, 136206.0], [183.08038, 2873350.0], [184.08372, 449815.0], [193.07593, 32400.0], [218.04939, 30618.0], [219.08066, 36934.0], [225.04292, 31963.0], [255.05728, 70393.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H20Cl2O3", "inchikey": "RLLPVAHGXHCWKJ-MJGOQNOKSA-N", "inchi": "", "smiles": "CC1([C@@H]([C@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "89.03861": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04646": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05429": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06997": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04922": "Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "108.96074": "Theoretical m/z 108.960636, Mass diff 0 (0.96 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.06482": "Theoretical m/z 109.06479, Mass diff 0 (0.27 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "115.05427": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "139.05424": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06988": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00758": "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06987": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "181.06477": "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "182.07266": "Theoretical m/z 182.072623, Mass diff 0 (0.2 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.0804": "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "193.07596": "Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl", "219.08066": "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O", "255.0573": "Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO"}, "num_peaks": "39", "compound_name": "trans-Permethrin", "retention_time": null, "retention_index": 2701.9, "precursor_mz": 375.05478, "collision_energy": "70eV", "peaks_json": [[77.0386, 89998.0], [79.05428, 24399.0], [89.03861, 144267.0], [90.04646, 28973.0], [91.05429, 419906.0], [92.05766, 39375.0], [93.06997, 44665.0], [95.04922, 32163.0], [108.96074, 24573.0], [109.06482, 34539.0], [115.05427, 152096.0], [116.0576, 22450.0], [119.06042, 31463.0], [127.03095, 532000.0], [128.06209, 151615.0], [129.02797, 244909.0], [130.0314, 21956.0], [139.05424, 44160.0], [141.06988, 69483.0], [152.06203, 105191.0], [153.06985, 358315.0], [154.07767, 143242.0], [155.08548, 264732.0], [156.08887, 42405.0], [163.00758, 318749.0], [165.00462, 200413.0], [165.06987, 357098.0], [166.07333, 54206.0], [167.00165, 36417.0], [168.05696, 389725.0], [169.06036, 90372.0], [181.06477, 171677.0], [182.07266, 120269.0], [183.0804, 2148120.0], [184.08377, 342251.0], [185.08702, 25043.0], [193.07596, 31093.0], [219.08066, 22534.0], [255.0573, 44634.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H26O3", "inchikey": "ZCVAOQKBXKSDMS-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04641": "Theoretical m/z 78.046398, Mass diff 0 (0.15 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False", "79.05422": "Theoretical m/z 79.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.0855": "Theoretical m/z 83.085524, Mass diff 0 (0.28 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True", "91.05424": "Theoretical m/z 91.054229, Mass diff 0 (0.12 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True", "92.06205": "Theoretical m/z 92.062054, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-4H]+, Rule of HR False", "93.0699": "Theoretical m/z 93.069879, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True", "94.04133": "Theoretical m/z 94.041313, Mass diff 0 (0.18 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085529, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True", "97.1012": "Theoretical m/z 97.101179, Mass diff 0 (0.22 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12+H]+, Rule of HR True", "104.06192": "Theoretical m/z 104.062052, Mass diff 0 (1.27 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-6H]+, Rule of HR False", "105.06988": "Theoretical m/z 105.069877, Mass diff 0 (0.03 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True", "106.07774": "Theoretical m/z 106.077702, Mass diff 0 (0.36 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-4H]+, Rule of HR False", "107.08551": "Theoretical m/z 107.085527, Mass diff 0 (0.16 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True", "108.05694": "Theoretical m/z 108.056967, Mass diff 0 (0.25 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False", "109.10114": "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.04401": "Theoretical m/z 111.044056, Mass diff 0 (0.41 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True", "111.11678": "Theoretical m/z 111.116825, Mass diff 0 (0.4 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True", "116.06206": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "119.08556": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06475": "Theoretical m/z 121.06479, Mass diff 0 (0.33 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.11676": "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.0596": "Theoretical m/z 125.059703, Mass diff 0 (0.83 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True", "128.06195": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "133.06482": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "134.07256": "Theoretical m/z 134.072623, Mass diff 0 (0.47 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-2H]+, Rule of HR False", "135.08032": "Theoretical m/z 135.080448, Mass diff 0 (0.95 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True", "136.08823": "Theoretical m/z 136.088273, Mass diff 0 (0.31 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False", "149.13231": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "153.09084": "Theoretical m/z 153.091001, Mass diff 0 (1.05 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True"}, "num_peaks": "51", "compound_name": "cis-Allethrin", "retention_time": null, "retention_index": 2071.8, "precursor_mz": 285.00964, "collision_energy": "70eV", "peaks_json": [[77.03857, 28189.0], [78.04641, 3627.0], [79.05422, 114084.0], [80.05756, 7447.0], [80.91576, 5079.0], [81.06988, 167646.0], [82.07324, 15296.0], [83.0855, 5395.0], [91.05424, 44509.0], [92.06205, 7027.0], [93.0699, 41981.0], [94.04133, 7185.0], [95.08552, 41118.0], [96.08888, 4779.0], [97.1012, 8812.0], [104.06192, 2446.0], [105.06988, 26241.0], [106.07774, 3017.0], [107.08551, 15735.0], [108.05694, 20025.0], [109.10114, 7918.0], [111.04401, 2981.0], [111.11678, 5504.0], [116.06206, 2359.0], [119.08556, 7810.0], [121.06475, 17662.0], [122.06799, 2713.0], [123.11676, 161507.0], [124.12018, 16329.0], [125.0596, 5034.0], [128.06195, 4120.0], [130.07761, 2114.0], [133.06482, 5107.0], [134.07256, 3275.0], [135.08032, 5794.0], [136.08823, 33292.0], [137.09152, 6315.0], [149.13231, 2844.0], [150.04417, 5103.0], [153.09084, 12718.0], [168.11429, 5728.0], [193.04967, 3075.0], [210.01076, 3623.0], [221.08417, 4618.0], [223.06361, 4912.0], [240.09386, 3075.0], [252.98322, 1767.0], [285.00964, 7726.0], [326.96594, 1685.0], [356.06967, 6731.0], [417.03497, 1843.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H26O3", "inchikey": "ZCVAOQKBXKSDMS-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04639": "Theoretical m/z 78.046398, Mass diff 0 (0.11 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False", "79.05421": "Theoretical m/z 79.054223, Mass diff 0 (0.17 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08545": "Theoretical m/z 83.085524, Mass diff 0 (0.88 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069879, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True", "94.04131": "Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.0855": "Theoretical m/z 95.085529, Mass diff 0 (0.3 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06985": "Theoretical m/z 105.069877, Mass diff 0 (0.25 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True", "107.08549": "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True", "108.05691": "Theoretical m/z 108.056967, Mass diff 0 (0.53 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False", "109.10116": "Theoretical m/z 109.101175, Mass diff 0 (0.13 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.04398": "Theoretical m/z 111.044056, Mass diff 0 (0.68 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True", "111.11684": "Theoretical m/z 111.116825, Mass diff 0 (0.14 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04904": "Theoretical m/z 119.049142, Mass diff 0 (0.86 ppm), SMILES *C1=C(C(=O)CC1*)CC=C, Annotation [C8H10O-3H]+, Rule of HR True", "121.06473": "Theoretical m/z 121.06479, Mass diff 0 (0.5 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.11674": "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.05964": "Theoretical m/z 125.059703, Mass diff 0 (0.51 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True", "133.06473": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.08037": "Theoretical m/z 135.080448, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True", "136.08816": "Theoretical m/z 136.088273, Mass diff 0 (0.83 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False", "139.11165": "Theoretical m/z 139.111738, Mass diff 0 (0.63 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(*)C, Annotation [C9H14O+H]+, Rule of HR True", "153.09082": "Theoretical m/z 153.091001, Mass diff 0 (1.19 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True", "165.06969": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "237.16348": "Theoretical m/z 237.164326, Mass diff 0 (0 ppm), Formula C18H21"}, "num_peaks": "47", "compound_name": "trans-Allethrin", "retention_time": null, "retention_index": 2075.1, "precursor_mz": 301.05789, "collision_energy": "70eV", "peaks_json": [[77.03854, 47154.0], [78.04639, 11001.0], [79.05421, 185043.0], [80.05749, 14070.0], [80.91573, 3163.0], [81.06986, 245694.0], [82.0732, 16380.0], [83.08545, 3569.0], [91.05421, 117345.0], [92.05756, 10904.0], [93.06988, 65191.0], [94.04131, 10420.0], [95.0855, 63316.0], [96.08887, 6089.0], [103.05421, 4124.0], [105.06985, 33523.0], [106.07327, 6329.0], [107.08549, 34703.0], [108.05691, 31851.0], [109.10116, 10746.0], [111.04398, 3585.0], [111.11684, 3119.0], [115.05418, 3425.0], [119.04904, 8690.0], [121.06473, 30147.0], [122.10892, 4851.0], [123.11674, 260756.0], [124.12011, 26556.0], [125.05964, 7241.0], [133.06473, 5951.0], [135.08037, 3383.0], [136.08816, 55709.0], [137.09142, 7685.0], [139.11165, 3724.0], [153.09082, 21039.0], [154.0775, 3701.0], [165.06969, 2825.0], [167.05522, 4493.0], [168.11432, 8785.0], [209.01143, 3741.0], [221.08417, 3143.0], [227.02193, 3590.0], [237.16348, 3050.0], [281.05087, 4505.0], [285.00961, 6199.0], [355.06961, 4563.0], [359.02817, 5503.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-NSHGMRRFSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08553": "Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True", "77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04641": "Theoretical m/z 78.046403, Mass diff 0 (0.09 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05423": "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06203": "Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.0777": "Theoretical m/z 82.077704, Mass diff 0 (0.05 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False", "83.08553": "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.98397": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06205": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06992": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.07774": "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.10124": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "99.11686": "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08553": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04942": "Theoretical m/z 116.049472, Mass diff 0 (0.45 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.0855": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.11676": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "125.01533": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "135.1167": "Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06984": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.10089": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "153.06972": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06033": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "163.00751": "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06975": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.00156": "Theoretical m/z 167.003045, Mass diff 0.001 (0 ppm), Formula C6H9Cl2O", "169.06454": "Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "173.94968": "Theoretical m/z 173.951344, Mass diff 0.001 (0 ppm), Formula C6H2Cl2NO", "174.99385": "Theoretical m/z 174.995067, Mass diff 0.001 (0 ppm), Formula C10H4ClO", "178.0649": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "179.06033": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08066": "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "197.05963": "Theoretical m/z 197.059701, Mass diff 0 (0.36 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "206.05998": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.03224": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "207.10181": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "208.07565": "Theoretical m/z 208.075687, Mass diff 0 (0.18 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "209.08348": "Theoretical m/z 209.083512, Mass diff 0 (0.15 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "221.0843": "Theoretical m/z 221.086381, Mass diff 0.002 (0 ppm), Formula C11H19Cl2", "223.06351": "Theoretical m/z 223.062781, Mass diff 0.001 (3.27 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "225.04283": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "226.04163": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "265.01968": "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O", "281.05102": "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O", "285.00958": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "301.05817": "Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2", "355.06967": "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O"}, "num_peaks": "80", "compound_name": "cis-Cypermethrin_isomer1", "retention_time": null, "retention_index": 2809.3, "precursor_mz": 415.03662, "collision_energy": "70eV", "peaks_json": [[71.08553, 9519.0], [73.0468, 6543.0], [75.02607, 13304.0], [76.03078, 5603.0], [77.03856, 50472.0], [78.04641, 10999.0], [79.05423, 85538.0], [80.06203, 4496.0], [81.0699, 16871.0], [82.0777, 6905.0], [83.08553, 8188.0], [84.98397, 4436.0], [89.03857, 6375.0], [91.05425, 23828.0], [92.06205, 17591.0], [93.06992, 48544.0], [94.07774, 72686.0], [95.08554, 20713.0], [96.08881, 5993.0], [97.10124, 5001.0], [99.11686, 4058.0], [103.05421, 5792.0], [105.06992, 15398.0], [107.08553, 13278.0], [115.05421, 32285.0], [116.04942, 19272.0], [119.0855, 4808.0], [123.11676, 7641.0], [125.01533, 5886.0], [127.03088, 102233.0], [128.062, 22950.0], [129.02791, 11900.0], [135.1167, 7001.0], [140.04935, 5764.0], [141.06984, 35669.0], [142.07774, 5538.0], [145.10089, 7786.0], [147.06545, 12140.0], [151.02405, 6605.0], [152.06197, 36771.0], [153.00331, 6812.0], [153.06972, 33055.0], [155.06033, 4182.0], [163.00751, 51893.0], [164.01082, 5093.0], [165.00455, 23021.0], [165.06975, 6434.0], [167.00156, 7461.0], [169.06454, 26034.0], [170.06796, 4715.0], [172.99597, 39000.0], [173.94968, 5611.0], [174.99385, 20628.0], [178.0649, 12688.0], [179.06033, 5617.0], [180.08066, 33155.0], [181.06467, 392954.0], [182.06804, 43407.0], [192.98001, 5461.0], [194.99583, 4050.0], [197.05963, 14743.0], [198.95419, 3943.0], [206.05998, 27828.0], [207.03224, 23960.0], [207.10181, 17154.0], [208.07565, 23728.0], [209.01155, 12704.0], [209.08348, 70404.0], [210.08675, 12542.0], [214.98561, 4107.0], [221.0843, 5177.0], [223.06351, 6795.0], [225.04283, 4609.0], [226.04163, 5544.0], [265.01968, 5158.0], [266.01938, 4396.0], [281.05102, 7803.0], [285.00958, 40974.0], [301.05817, 4633.0], [355.06967, 4065.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "76.03075": "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06206": "Theoretical m/z 80.062054, Mass diff 0 (0.08 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08549": "Theoretical m/z 83.085529, Mass diff 0 (0.47 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.9839": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "88.03084": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03854": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06207": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06989": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.10115": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "103.05426": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.0699": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "108.96059": "Theoretical m/z 108.960636, Mass diff 0 (0.42 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.1012": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "111.11688": "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15", "114.03378": "Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04945": "Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "125.01535": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "127.14812": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "128.06206": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "139.05418": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06978": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06969": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08546": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00752": "Theoretical m/z 163.007587, Mass diff 0 (0.41 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "168.05722": "Theoretical m/z 168.056967, Mass diff 0 (1.5 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "178.07736": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.05977": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08063": "Theoretical m/z 180.08078, Mass diff 0 (-0.83 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06464": "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08025": "Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "184.0881": "Theoretical m/z 184.088273, Mass diff 0 (0.94 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False", "190.06461": "Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3", "197.05956": "Theoretical m/z 197.059701, Mass diff 0 (0.72 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "206.06014": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.03224": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "207.10194": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "208.03134": "Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO", "227.02203": "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3", "265.0199": "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O", "355.06976": "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O"}, "num_peaks": "72", "compound_name": "trans-Cypermethrin_isomer1", "retention_time": null, "retention_index": 2817.3, "precursor_mz": 402.05316, "collision_energy": "70eV", "peaks_json": [[73.04679, 3509.0], [74.01511, 2261.0], [75.02609, 2869.0], [76.03075, 3016.0], [77.03857, 16047.0], [79.05424, 7453.0], [80.06206, 2388.0], [81.06988, 2519.0], [83.08549, 7231.0], [84.9839, 1955.0], [88.03084, 2517.0], [89.03854, 3574.0], [91.05425, 101230.0], [92.06207, 9216.0], [93.06989, 9131.0], [95.08554, 4709.0], [97.10115, 2066.0], [103.05426, 2120.0], [105.0699, 3128.0], [108.96059, 5691.0], [109.1012, 12494.0], [110.95766, 3904.0], [111.11688, 4360.0], [114.03378, 8329.0], [115.05421, 10458.0], [116.04945, 10456.0], [119.08559, 8639.0], [125.01535, 4442.0], [127.03088, 134997.0], [127.14812, 1974.0], [128.06206, 14550.0], [129.02791, 44678.0], [139.05418, 5345.0], [141.06978, 13197.0], [142.07317, 2650.0], [151.024, 6578.0], [152.06195, 34139.0], [153.00328, 2060.0], [153.06969, 19302.0], [154.07759, 3718.0], [155.08546, 1757.0], [163.00752, 74164.0], [164.01102, 4619.0], [165.00453, 45763.0], [167.00159, 8144.0], [167.05534, 8536.0], [168.05722, 8969.0], [169.03461, 12391.0], [171.01372, 3002.0], [178.07736, 1802.0], [179.05977, 1728.0], [180.08063, 25663.0], [181.06464, 155107.0], [182.06812, 22920.0], [183.08025, 2917.0], [184.0881, 1895.0], [190.06461, 1757.0], [197.05956, 5178.0], [206.06014, 12266.0], [207.03224, 2283.0], [207.10194, 5075.0], [208.03134, 6571.0], [209.01152, 2267.0], [209.08368, 31139.0], [210.08688, 4182.0], [227.02203, 19844.0], [241.09155, 2702.0], [251.85982, 2059.0], [265.0199, 4373.0], [266.01984, 2284.0], [299.06152, 3833.0], [355.06976, 2155.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-NSHGMRRFSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03075": "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.07768": "Theoretical m/z 82.077704, Mass diff 0 (0.29 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False", "88.03082": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06996": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "97.10124": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "108.96067": "Theoretical m/z 108.960636, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.10117": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "111.11683": "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15", "113.03851": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "114.03384": "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.03095": "Theoretical m/z 115.030908, Mass diff 0 (0.37 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True", "116.04947": "Theoretical m/z 116.049472, Mass diff 0 (0.02 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.08545": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.11667": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "131.04927": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "131.08554": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "139.05424": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "153.06978": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0855": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00751": "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "168.05701": "Theoretical m/z 168.056967, Mass diff 0 (0.25 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "178.06509": "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3", "178.96446": "Theoretical m/z 178.96666, Mass diff 0.002 (0 ppm), Formula C6H5Cl2O2", "179.06035": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "180.98021": "Theoretical m/z 180.98231, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O2", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "192.00035": "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16", "196.97522": "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3", "197.05966": "Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "197.97456": "Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO", "198.06744": "Theoretical m/z 198.067526, Mass diff 0 (0.44 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "207.03229": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "207.1019": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "209.08345": "Theoretical m/z 209.083512, Mass diff 0 (0.3 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "222.08366": "Theoretical m/z 222.08163, Mass diff -0.003 (0 ppm), Formula C10H18Cl2N", "223.0634": "Theoretical m/z 223.062781, Mass diff 0.001 (2.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "228.02101": "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO", "248.98839": "Theoretical m/z 248.987395, Mass diff -0.002 (0 ppm), Formula C13H7Cl2O", "250.96756": "Theoretical m/z 250.968853, Mass diff 0.001 (0 ppm), Formula C18Cl", "265.01987": "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O", "281.05106": "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O", "301.05823": "Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2", "302.05862": "Theoretical m/z 302.057855, Mass diff 0.001 (2.53 ppm), SMILES *OC1=CC=CC(=C1)C(C#N)OC(=O)C2C(C=C(*)Cl)C2(C)C, Annotation [C16H16ClNO3-3H]+, Rule of HR True", "341.01758": "Theoretical m/z 341.01361, Mass diff -0.005 (0 ppm), Formula C19H11Cl2O2", "355.06979": "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O", "361.02551": "Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O"}, "num_peaks": "95", "compound_name": "cis-Cypermethrin_isomer2", "retention_time": null, "retention_index": 2831.8, "precursor_mz": 415.03766, "collision_energy": "70eV", "peaks_json": [[75.02606, 2479.0], [76.03075, 5060.0], [77.03857, 30262.0], [79.05425, 9764.0], [79.92562, 2559.0], [80.91579, 3733.0], [81.0699, 2274.0], [82.07768, 2193.0], [88.03082, 4924.0], [89.03859, 7018.0], [91.05426, 40841.0], [92.05766, 8519.0], [93.06996, 7515.0], [97.10124, 3178.0], [98.03635, 2416.0], [108.96067, 5015.0], [109.10117, 10180.0], [110.10908, 2219.0], [110.95767, 3711.0], [111.11683, 3690.0], [113.03851, 2012.0], [114.03384, 7723.0], [115.03095, 4045.0], [116.04947, 10707.0], [118.99786, 1934.0], [119.08545, 10171.0], [120.97701, 5015.0], [123.11667, 2746.0], [127.03088, 116149.0], [128.06203, 15531.0], [129.02792, 39836.0], [130.07767, 2397.0], [131.04927, 5666.0], [131.08554, 6570.0], [133.01347, 3152.0], [135.06244, 1804.0], [139.05424, 5494.0], [142.07771, 3623.0], [146.93837, 1912.0], [149.04478, 6348.0], [153.00304, 2845.0], [153.06978, 29359.0], [155.0855, 7731.0], [156.03806, 2969.0], [163.00751, 67781.0], [164.01086, 4341.0], [165.00459, 47240.0], [166.00784, 2732.0], [167.00146, 5586.0], [168.05701, 9867.0], [171.95164, 3433.0], [178.06509, 5988.0], [178.96446, 2215.0], [179.06035, 4485.0], [180.08069, 22605.0], [180.98021, 2986.0], [181.06468, 170043.0], [182.06808, 3574.0], [191.00093, 6119.0], [192.00035, 3319.0], [193.04985, 2668.0], [194.99602, 3895.0], [196.97522, 2164.0], [197.05966, 14805.0], [197.97456, 2704.0], [198.06744, 4705.0], [207.03229, 40969.0], [207.1019, 12659.0], [208.03154, 12792.0], [209.01154, 9948.0], [209.08345, 26375.0], [210.08666, 2158.0], [211.06046, 6684.0], [222.08366, 2552.0], [223.0634, 4123.0], [228.02101, 3223.0], [248.98839, 2886.0], [250.96756, 3242.0], [265.01987, 2606.0], [266.01932, 2399.0], [281.05106, 13683.0], [282.04999, 6076.0], [295.10315, 2243.0], [301.05823, 1745.0], [302.05862, 3225.0], [341.01758, 4932.0], [355.06979, 3015.0], [356.06943, 2705.0], [361.02551, 1956.0], [415.03766, 2093.0], [415.10611, 2925.0], [416.03723, 1940.0], [418.99466, 1995.0], [429.08844, 5174.0], [489.12549, 1773.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"70.07774": "Theoretical m/z 70.077698, Mass diff 0 (0.59 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10]+, Rule of HR False", "73.0284": "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2", "74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05423": "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06201": "Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06991": "Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "84.09341": "Theoretical m/z 84.093354, Mass diff 0 (0.67 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False", "87.04411": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06204": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06991": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04135": "Theoretical m/z 94.041313, Mass diff 0 (0.39 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "100.05191": "Theoretical m/z 100.051878, Mass diff 0 (0.32 ppm), SMILES *OC(=O)C(*)C(*)(C)C, Annotation [C5H10O2-2H]+, Rule of HR False", "102.04644": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "104.062": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06989": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07782": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.04913": "Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.96064": "Theoretical m/z 108.960636, Mass diff 0 (0.04 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.10128": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "114.03393": "Theoretical m/z 114.033822, Mass diff 0 (0.94 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04948": "Theoretical m/z 116.049472, Mass diff 0 (0.06 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "117.06986": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.05701": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "121.06468": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "127.03089": "Theoretical m/z 127.030908, Mass diff 0 (0.14 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.06482": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.11687": "Theoretical m/z 135.116821, Mass diff 0 (0.36 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "137.13235": "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17", "139.05421": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06982": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.08553": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.10126": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.06552": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "147.11678": "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15", "149.13258": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "153.06984": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0603": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "155.08553": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "161.13261": "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17", "163.00749": "Theoretical m/z 163.007587, Mass diff 0 (0.6 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "163.05417": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "163.14807": "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19", "165.06973": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "168.0571": "Theoretical m/z 168.056967, Mass diff 0 (0.79 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.06461": "Theoretical m/z 169.064792, Mass diff 0 (1.08 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "173.1324": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.14815": "Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19", "179.08539": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "184.0332": "Theoretical m/z 184.029594, Mass diff -0.004 (0 ppm), Formula C6H12Cl2NO", "184.08801": "Theoretical m/z 184.088273, Mass diff 0 (1.43 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False", "193.97964": "Theoretical m/z 193.979752, Mass diff 0 (0 ppm), Formula C12HClN", "195.99545": "Theoretical m/z 195.995402, Mass diff -0.001 (0 ppm), Formula C12H3ClN", "196.9751": "Theoretical m/z 196.977224, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O3", "197.05962": "Theoretical m/z 197.059701, Mass diff 0 (0.41 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "199.0928": "Theoretical m/z 199.088968, Mass diff -0.004 (0 ppm), Formula C11H16ClO", "201.03603": "Theoretical m/z 201.03404, Mass diff -0.003 (0 ppm), Formula C15H5O", "206.05988": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10191": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "208.03139": "Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO", "209.08369": "Theoretical m/z 209.083512, Mass diff 0 (0.85 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "212.98785": "Theoretical m/z 212.987395, Mass diff -0.001 (0 ppm), Formula C10H7Cl2O", "214.98572": "Theoretical m/z 214.989982, Mass diff 0.004 (0 ppm), Formula C12H4ClO2", "225.04286": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "225.07803": "Theoretical m/z 225.078431, Mass diff 0 (1.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2]+, Rule of HR False", "228.021": "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO", "248.98802": "Theoretical m/z 248.987395, Mass diff -0.001 (0 ppm), Formula C13H7Cl2O", "266.01968": "Theoretical m/z 266.024203, Mass diff 0.004 (0 ppm), Formula C18H4NO2", "266.99912": "Theoretical m/z 267.000153, Mass diff 0 (0 ppm), Formula C19H4Cl", "268.97855": "Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO", "271.02768": "Theoretical m/z 271.02926, Mass diff 0.001 (0 ppm), Formula C13H13Cl2O2", "279.07223": "Theoretical m/z 279.070731, Mass diff -0.002 (0 ppm), Formula C16H17Cl2", "281.05112": "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O", "283.03046": "Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl", "285.00964": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "285.07953": "Theoretical m/z 285.081296, Mass diff 0.001 (0 ppm), Formula C15H19Cl2O", "324.98648": "Theoretical m/z 324.98231, Mass diff -0.005 (0 ppm), Formula C18H7Cl2O2", "326.96594": "Theoretical m/z 326.961574, Mass diff -0.005 (0 ppm), Formula C17H5Cl2O3", "327.03546": "Theoretical m/z 327.034345, Mass diff -0.002 (0 ppm), Formula C19H13Cl2O", "342.99686": "Theoretical m/z 342.992875, Mass diff -0.005 (0 ppm), Formula C18H9Cl2O3", "361.02506": "Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O"}, "num_peaks": "141", "compound_name": "trans-Cypermethrin_isomer2", "retention_time": null, "retention_index": 2841.7, "precursor_mz": 415.03699, "collision_energy": "70eV", "peaks_json": [[70.07774, 387.0], [73.0284, 1680.0], [74.01511, 790.0], [75.02606, 2066.0], [76.03075, 830.0], [77.03857, 6113.0], [78.04643, 2696.0], [79.05423, 4449.0], [80.06201, 907.0], [80.91578, 1713.0], [81.06991, 3076.0], [81.92355, 1232.0], [84.09341, 644.0], [87.04411, 2008.0], [89.03859, 1487.0], [91.05426, 28205.0], [92.06204, 2611.0], [93.06991, 3649.0], [94.04135, 3047.0], [95.08554, 4562.0], [96.08891, 1586.0], [100.05191, 378.0], [102.04644, 789.0], [104.062, 1408.0], [105.06989, 4722.0], [106.07782, 885.0], [107.04913, 12008.0], [108.96064, 1208.0], [109.10128, 5701.0], [114.03393, 2279.0], [115.05424, 7598.0], [116.04948, 6013.0], [117.01867, 700.0], [117.06986, 3548.0], [118.07323, 2268.0], [119.08559, 3319.0], [120.05701, 1622.0], [121.06468, 985.0], [126.04633, 954.0], [127.03089, 37317.0], [128.062, 4431.0], [129.02788, 13118.0], [130.07761, 978.0], [131.08556, 1414.0], [133.01355, 810.0], [133.06482, 3957.0], [135.11687, 864.0], [137.0085, 715.0], [137.13235, 1233.0], [138.98779, 429.0], [139.05421, 2414.0], [140.06206, 821.0], [141.06982, 12231.0], [142.07777, 2574.0], [143.08553, 2508.0], [145.10126, 1539.0], [147.06552, 1339.0], [147.11678, 701.0], [149.13258, 730.0], [150.0444, 755.0], [151.02403, 1825.0], [152.06195, 8863.0], [153.06984, 7239.0], [154.07762, 1360.0], [154.98247, 1118.0], [155.0603, 2595.0], [155.08553, 3869.0], [156.09312, 594.0], [157.04588, 15151.0], [161.13261, 771.0], [163.00749, 21020.0], [163.05417, 1652.0], [163.14807, 1346.0], [164.01065, 799.0], [164.94879, 3281.0], [165.00453, 11706.0], [165.06973, 2089.0], [165.16365, 416.0], [167.00172, 2043.0], [168.0571, 4927.0], [169.03462, 9278.0], [169.06461, 9382.0], [171.95175, 1742.0], [173.1324, 479.0], [175.14815, 531.0], [179.08539, 789.0], [180.08069, 6679.0], [181.06468, 35788.0], [182.06798, 5706.0], [184.0332, 3314.0], [184.08801, 3326.0], [191.00099, 1197.0], [192.00058, 453.0], [193.97964, 420.0], [195.99545, 829.0], [196.9751, 3226.0], [197.05962, 5945.0], [198.95433, 3122.0], [199.0928, 6009.0], [201.03603, 450.0], [201.16351, 589.0], [202.07754, 644.0], [206.05988, 6096.0], [207.10191, 1505.0], [208.03139, 1951.0], [209.01154, 747.0], [209.08369, 18868.0], [210.08688, 3123.0], [212.98785, 2222.0], [213.04038, 1102.0], [214.98572, 1209.0], [225.04286, 13505.0], [225.07803, 4373.0], [226.04179, 2950.0], [228.021, 1588.0], [248.98802, 2700.0], [266.01968, 462.0], [266.99912, 1961.0], [267.99829, 1626.0], [268.97855, 2959.0], [271.02768, 687.0], [279.07223, 434.0], [281.05112, 1462.0], [283.03046, 2330.0], [284.02988, 1692.0], [285.00964, 587.0], [285.07953, 1070.0], [286.00906, 475.0], [295.10303, 2431.0], [324.98648, 1980.0], [326.96594, 1368.0], [327.03546, 724.0], [339.03839, 687.0], [342.99686, 985.0], [357.0661, 2511.0], [359.02835, 3686.0], [361.02506, 1599.0], [400.98431, 928.0], [415.03699, 1393.0], [416.10632, 913.0], [491.12134, 551.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-QSFXBCCZSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01516": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04647": "Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "83.08559": "Theoretical m/z 83.085529, Mass diff 0 (0.73 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.98397": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "89.03864": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06998": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.0414": "Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "104.06209": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "107.08559": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.09358": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "108.96073": "Theoretical m/z 108.960636, Mass diff 0 (0.86 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "115.05425": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08551": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.05713": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "125.01531": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "135.0625": "Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F", "139.05424": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "152.06206": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "159.06033": "Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F", "161.13252": "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17", "163.00761": "Theoretical m/z 163.007587, Mass diff 0 (0.14 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "166.07758": "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10", "169.06454": "Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "170.05272": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "171.06052": "Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F", "178.07768": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "183.08054": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "184.0881": "Theoretical m/z 184.089302, Mass diff 0.001 (0 ppm), Formula C10H15ClN", "198.07159": "Theoretical m/z 198.071903, Mass diff 0 (0 ppm), Formula C13H9FN", "199.05534": "Theoretical m/z 199.055368, Mass diff 0 (0.14 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "205.05299": "Theoretical m/z 205.052212, Mass diff 0.001 (3.79 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-4H]+, Rule of HR False", "206.06009": "Theoretical m/z 206.060037, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03238": "Theoretical m/z 207.032629, Mass diff 0 (1.2 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "210.99104": "Theoretical m/z 210.995067, Mass diff 0.003 (0 ppm), Formula C13H4ClO", "215.05035": "Theoretical m/z 215.050287, Mass diff 0 (0.29 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True", "216.05824": "Theoretical m/z 216.058112, Mass diff 0 (0.59 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "223.06384": "Theoretical m/z 223.062781, Mass diff 0.001 (4.75 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "224.05051": "Theoretical m/z 224.051167, Mass diff 0 (0 ppm), Formula C14H7FNO", "226.04163": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.0222": "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO", "227.0398": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO", "285.07965": "Theoretical m/z 285.07956, Mass diff 0 (0.32 ppm), SMILES *C(*)C(=O)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H12FNO3]+, Rule of HR False", "300.06085": "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO"}, "num_peaks": "66", "compound_name": "cis-Cyfluthrin_isomer1", "retention_time": null, "retention_index": 2764.2, "precursor_mz": 401.0545, "collision_energy": "70eV", "peaks_json": [[74.01516, 3085.0], [75.02612, 5837.0], [77.03863, 3309.0], [78.04647, 7019.0], [78.91786, 2764.0], [83.08559, 5681.0], [84.98397, 3372.0], [87.04411, 2496.0], [89.03864, 2790.0], [91.05431, 104071.0], [92.05766, 13388.0], [93.06998, 6598.0], [93.9414, 2724.0], [94.0414, 10717.0], [104.06209, 2446.0], [107.04917, 5222.0], [107.08559, 5580.0], [108.09358, 2718.0], [108.96073, 2148.0], [115.05425, 3744.0], [119.08551, 7665.0], [120.05713, 2961.0], [125.01531, 2376.0], [127.03095, 113874.0], [129.02802, 38935.0], [135.0625, 2059.0], [139.05424, 6908.0], [149.04491, 4342.0], [151.02414, 13757.0], [152.06206, 4237.0], [159.06033, 2846.0], [161.13252, 2200.0], [163.00761, 69958.0], [164.01088, 3431.0], [165.00465, 35079.0], [166.07758, 1999.0], [169.03467, 11647.0], [169.06454, 10267.0], [170.05272, 13845.0], [171.06052, 6825.0], [177.05727, 3428.0], [178.07768, 5743.0], [183.08054, 2972.0], [184.0881, 9243.0], [198.07159, 13404.0], [199.05534, 85192.0], [200.05859, 18126.0], [205.05299, 2987.0], [206.06009, 190039.0], [207.03238, 32947.0], [207.06338, 10910.0], [210.99104, 2988.0], [211.06055, 3391.0], [215.05035, 6742.0], [216.05824, 3291.0], [223.06384, 13436.0], [224.05051, 4861.0], [226.04163, 2447.0], [227.0222, 37560.0], [227.0398, 23460.0], [228.07744, 3209.0], [285.07965, 2812.0], [300.06085, 2408.0], [313.11368, 2626.0], [342.99674, 3076.0], [344.97629, 2326.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-ZAAXVRCTSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08553": "Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True", "75.02609": "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06991": "Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.07772": "Theoretical m/z 82.077704, Mass diff 0 (0.2 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False", "83.08553": "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.98392": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "85.1012": "Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06206": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06994": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08559": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "98.99971": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "105.06991": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04919": "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.96065": "Theoretical m/z 108.960636, Mass diff 0 (0.13 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.0649": "Theoretical m/z 109.06479, Mass diff 0 (1.01 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.06478": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "125.01537": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03091": "Theoretical m/z 127.030908, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "130.06529": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "132.02443": "Theoretical m/z 132.024408, Mass diff 0 (0.17 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True", "133.04472": "Theoretical m/z 133.045353, Mass diff 0 (0 ppm), Formula C9H6F", "134.04019": "Theoretical m/z 134.040058, Mass diff 0 (0.99 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True", "135.06249": "Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F", "139.05418": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "159.06036": "Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F", "163.00754": "Theoretical m/z 163.007587, Mass diff 0 (0.29 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "169.06453": "Theoretical m/z 169.064792, Mass diff 0 (1.55 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "170.05249": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "171.06046": "Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F", "177.05739": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.07767": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.04915": "Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O", "181.06474": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "186.04733": "Theoretical m/z 186.047553, Mass diff 0 (1.2 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False", "187.05502": "Theoretical m/z 187.055378, Mass diff 0 (1.91 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True", "198.07117": "Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2", "199.05527": "Theoretical m/z 199.055368, Mass diff 0 (0.49 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "206.06003": "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03232": "Theoretical m/z 207.032629, Mass diff 0 (1.49 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "210.99075": "Theoretical m/z 210.992875, Mass diff 0.002 (0 ppm), Formula C7H9Cl2O3", "215.05022": "Theoretical m/z 215.050287, Mass diff 0 (0.31 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True", "216.05827": "Theoretical m/z 216.058112, Mass diff 0 (0.73 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "224.05057": "Theoretical m/z 224.047344, Mass diff -0.004 (0 ppm), Formula C14H8O3", "225.04286": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "226.04178": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.02212": "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3", "227.03966": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO", "267.99799": "Theoretical m/z 267.996545, Mass diff -0.002 (0 ppm), Formula C15H4ClFNO", "268.97839": "Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO", "283.03049": "Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl"}, "num_peaks": "77", "compound_name": "trans-Cyfluthrin_isomer1", "retention_time": null, "retention_index": 2779.2, "precursor_mz": 401.05386, "collision_energy": "70eV", "peaks_json": [[71.08553, 5654.0], [75.02609, 9982.0], [77.03858, 23059.0], [79.05425, 13334.0], [81.06991, 6305.0], [82.07772, 2814.0], [83.08553, 4858.0], [84.98392, 3303.0], [85.1012, 8366.0], [89.03859, 2585.0], [91.05428, 148204.0], [92.06206, 12517.0], [93.06994, 12385.0], [94.04137, 3441.0], [95.08559, 9405.0], [98.99971, 2559.0], [105.06991, 5326.0], [107.04919, 4750.0], [108.96065, 8612.0], [109.0649, 18323.0], [110.95779, 7642.0], [115.05418, 2484.0], [119.06031, 13834.0], [120.97719, 3115.0], [121.06478, 8601.0], [125.01537, 7569.0], [127.03091, 192499.0], [128.06203, 24238.0], [129.02795, 61862.0], [130.06529, 3159.0], [132.02443, 10838.0], [133.04472, 14805.0], [134.04019, 4536.0], [135.06249, 2560.0], [139.05418, 9493.0], [151.02405, 19048.0], [153.0034, 5664.0], [159.06036, 14681.0], [163.00754, 103177.0], [164.01076, 6876.0], [165.00456, 64242.0], [166.00794, 3034.0], [167.0016, 11619.0], [167.0553, 7972.0], [169.03462, 11413.0], [169.06453, 11784.0], [170.05249, 25181.0], [171.06046, 10416.0], [172.06799, 2355.0], [177.05739, 9944.0], [178.07767, 2926.0], [179.04915, 16319.0], [181.06474, 3814.0], [186.04733, 4016.0], [187.05502, 6255.0], [198.07117, 17756.0], [199.05527, 155880.0], [200.0585, 19907.0], [206.06003, 234217.0], [207.03232, 29200.0], [207.06331, 36186.0], [209.01152, 2624.0], [210.99075, 4236.0], [211.06047, 4170.0], [215.05022, 16705.0], [216.05827, 4818.0], [224.05057, 6614.0], [225.04286, 2917.0], [226.04178, 39322.0], [227.02212, 35676.0], [227.03966, 30702.0], [228.02115, 7105.0], [228.03928, 6125.0], [229.0015, 2603.0], [267.99799, 3124.0], [268.97839, 5515.0], [283.03049, 5800.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-CVAIRZPRSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08554": "Theoretical m/z 71.085524, Mass diff 0 (0.23 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True", "74.01513": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "76.03078": "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "83.08554": "Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.0934": "Theoretical m/z 84.093354, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False", "85.10123": "Theoretical m/z 85.101179, Mass diff 0 (0.6 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True", "87.04417": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "89.03864": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05429": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06206": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "103.05426": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06214": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "108.96072": "Theoretical m/z 108.960636, Mass diff 0 (0.77 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "111.11694": "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15", "116.0621": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06992": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06479": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.11684": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "127.03093": "Theoretical m/z 127.030908, Mass diff 0 (0.17 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "127.14804": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "130.03131": "Theoretical m/z 130.029289, Mass diff -0.003 (0 ppm), Formula C8H4NO", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.02457": "Theoretical m/z 132.024408, Mass diff 0 (1.23 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True", "134.03998": "Theoretical m/z 134.040058, Mass diff 0 (0.58 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True", "139.05426": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "147.06558": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "147.11685": "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15", "152.06223": "Theoretical m/z 152.06423, Mass diff 0.001 (0 ppm), Formula C6H12ClFN", "154.0777": "Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN", "163.00755": "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06984": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "170.05261": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "177.05737": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.0778": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08537": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.06454": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "183.08037": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "186.04735": "Theoretical m/z 186.047553, Mass diff 0 (1.09 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False", "196.97519": "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3", "197.97458": "Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO", "206.06004": "Theoretical m/z 206.060037, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03236": "Theoretical m/z 207.032629, Mass diff 0 (1.3 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "208.03149": "Theoretical m/z 208.03293, Mass diff 0.001 (0 ppm), Formula C11H8ClFN", "210.99095": "Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3", "216.05847": "Theoretical m/z 216.058112, Mass diff 0 (1.66 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "223.06377": "Theoretical m/z 223.062781, Mass diff 0.001 (4.43 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "226.04187": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.03975": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO", "228.02124": "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO", "265.02002": "Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2", "285.00973": "Theoretical m/z 285.010717, Mass diff 0 (0 ppm), Formula C19H6ClO", "300.06073": "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO", "301.05826": "Theoretical m/z 301.056224, Mass diff -0.003 (0 ppm), Formula C15H16Cl2FO", "327.03558": "Theoretical m/z 327.034936, Mass diff 0.001 (1.97 ppm), SMILES *C1=CC(=CC=C1F)C(OC(=O)C2C(C=C(Cl)Cl)C2(C)C)C(*)(*)*, Annotation [C16H17Cl2FO2-3H]+, Rule of HR True", "341.01788": "Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO", "344.97607": "Theoretical m/z 344.975475, Mass diff -0.001 (0 ppm), Formula C20H3ClFO3", "357.06616": "Theoretical m/z 357.069375, Mass diff 0.003 (0 ppm), Formula C20H15ClFO3", "360.02817": "Theoretical m/z 360.022759, Mass diff -0.006 (0 ppm), Formula C21H8ClFNO2", "399.00568": "Theoretical m/z 398.999103, Mass diff -0.007 (0 ppm), Formula C21H10Cl2FO3"}, "num_peaks": "89", "compound_name": "cis-Cyfluthrin_isomer2", "retention_time": null, "retention_index": 2787.2, "precursor_mz": 431.08688, "collision_energy": "70eV", "peaks_json": [[71.08554, 5063.0], [74.01513, 2124.0], [76.03078, 3487.0], [77.03859, 18424.0], [80.91579, 1602.0], [81.92351, 1652.0], [83.08554, 3725.0], [84.0934, 2952.0], [85.10123, 7668.0], [86.9859, 2126.0], [87.04417, 1379.0], [89.03864, 3124.0], [91.05429, 45029.0], [92.06206, 9763.0], [103.05426, 3072.0], [104.06214, 2947.0], [108.96072, 4580.0], [110.95758, 2118.0], [111.11694, 2527.0], [116.0621, 1543.0], [117.01865, 2833.0], [117.06992, 6488.0], [121.06479, 5745.0], [123.11684, 3375.0], [127.03093, 2731.0], [127.14804, 1357.0], [130.03131, 2195.0], [131.08556, 3803.0], [132.02457, 7497.0], [133.01355, 6658.0], [134.03998, 2315.0], [137.00851, 1382.0], [139.05426, 5191.0], [147.06558, 2892.0], [147.11685, 1742.0], [150.04443, 1386.0], [152.06223, 3001.0], [154.0777, 3245.0], [159.06029, 9955.0], [163.00755, 53522.0], [165.00459, 5013.0], [165.06984, 1787.0], [166.07327, 2836.0], [170.05261, 6118.0], [171.95178, 1675.0], [172.06805, 1854.0], [177.05737, 6502.0], [178.0778, 1583.0], [179.08537, 3084.0], [181.06454, 3396.0], [183.08037, 2770.0], [186.04735, 4300.0], [191.00098, 3315.0], [192.98027, 2439.0], [194.99582, 2261.0], [196.97519, 4601.0], [197.97458, 1456.0], [206.06004, 135483.0], [207.03236, 33009.0], [207.06332, 12799.0], [208.03149, 2114.0], [209.01161, 8003.0], [209.08153, 1624.0], [210.99095, 1813.0], [216.05847, 2887.0], [223.06377, 2988.0], [226.04187, 19959.0], [227.03975, 18340.0], [228.02124, 6616.0], [228.03891, 3488.0], [229.00153, 3673.0], [230.98062, 4905.0], [239.09496, 3860.0], [265.02002, 2442.0], [281.05118, 5993.0], [282.05121, 1573.0], [285.00973, 4035.0], [300.06073, 3752.0], [301.05826, 4161.0], [327.03558, 2535.0], [341.01788, 4116.0], [344.97607, 4369.0], [357.06616, 1962.0], [360.02817, 2440.0], [399.00568, 1941.0], [400.98483, 2213.0], [429.08865, 2862.0], [431.08688, 3223.0], [549.16266, 1672.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.04681": "Theoretical m/z 73.045353, Mass diff -0.002 (0 ppm), Formula C4H6F", "74.01512": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0136": "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08554": "Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.09336": "Theoretical m/z 84.093354, Mass diff 0 (0.07 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False", "95.08555": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "101.0598": "Theoretical m/z 101.059708, Mass diff 0 (0.91 ppm), SMILES COC(=O)CC[CH2+], Annotation [C5H9O2]+, Rule of HR True", "103.05432": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.0621": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06994": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07779": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.09348": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "108.96075": "Theoretical m/z 108.960636, Mass diff 0 (1.05 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.06486": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.11674": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "125.0153": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03092": "Theoretical m/z 127.030908, Mass diff 0 (0.09 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "127.14815": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "128.06201": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "132.02441": "Theoretical m/z 132.024408, Mass diff 0 (0.02 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True", "134.04018": "Theoretical m/z 134.040058, Mass diff 0 (0.91 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True", "146.07256": "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O", "149.13246": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "152.06183": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "153.0697": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "154.07764": "Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN", "159.11673": "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15", "163.00755": "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "170.05254": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "171.01373": "Theoretical m/z 171.014359, Mass diff 0 (0 ppm), Formula C6H10Cl2F", "171.11664": "Theoretical m/z 171.117375, Mass diff 0 (0 ppm), Formula C13H15", "178.07754": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.04921": "Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O", "179.96388": "Theoretical m/z 179.965245, Mass diff 0.001 (0 ppm), Formula C8ClFNO", "187.05524": "Theoretical m/z 187.055378, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True", "192.00015": "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16", "194.09624": "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N", "196.97527": "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3", "198.07138": "Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2", "199.05522": "Theoretical m/z 199.055368, Mass diff 0 (0.74 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "202.07812": "Theoretical m/z 202.078843, Mass diff 0.001 (3.58 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO]+, Rule of HR False", "206.06003": "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.0323": "Theoretical m/z 207.032629, Mass diff 0 (1.59 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "210.01073": "Theoretical m/z 210.011052, Mass diff 0 (0 ppm), Formula C13H5ClN", "210.99097": "Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3", "215.05012": "Theoretical m/z 215.050287, Mass diff 0 (0.77 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True", "216.05846": "Theoretical m/z 216.058112, Mass diff 0 (1.61 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "223.06366": "Theoretical m/z 223.062781, Mass diff 0.001 (3.94 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "226.04182": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "237.07901": "Theoretical m/z 237.081296, Mass diff 0.002 (0 ppm), Formula C11H19Cl2O", "254.96245": "Theoretical m/z 254.963767, Mass diff 0.001 (0 ppm), Formula C17ClO", "265.0199": "Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2", "266.99908": "Theoretical m/z 267.000153, Mass diff 0.001 (0 ppm), Formula C19H4Cl", "267.06885": "Theoretical m/z 267.069012, Mass diff 0 (0.61 ppm), SMILES *C(*)C(*)(*)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H14FNO2-4H]+, Rule of HR False", "283.0304": "Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl", "285.00964": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "300.06079": "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO", "301.05817": "Theoretical m/z 301.056224, Mass diff -0.002 (0 ppm), Formula C15H16Cl2FO", "325.9866": "Theoretical m/z 325.987818, Mass diff 0.001 (0 ppm), Formula C22NO3", "341.01749": "Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO", "345.97592": "Theoretical m/z 345.970724, Mass diff -0.006 (0 ppm), Formula C19H2ClFNO3", "355.06976": "Theoretical m/z 355.066788, Mass diff -0.004 (0 ppm), Formula C18H18Cl2FO2", "361.02591": "Theoretical m/z 361.019838, Mass diff -0.007 (0 ppm), Formula C19H12Cl2FO2", "387.00247": "Theoretical m/z 386.999103, Mass diff -0.004 (0 ppm), Formula C20H10Cl2FO3", "415.03635": "Theoretical m/z 415.030403, Mass diff -0.006 (0 ppm), Formula C22H14Cl2FO3"}, "num_peaks": "104", "compound_name": "trans-Cyfluthrin_Isomer2", "retention_time": null, "retention_index": 2793.6, "precursor_mz": 429.08887, "collision_energy": "70eV", "peaks_json": [[73.04681, 4230.0], [74.01512, 2702.0], [77.0386, 9757.0], [79.05425, 4635.0], [79.92564, 2475.0], [81.0136, 1427.0], [81.0699, 3656.0], [81.92364, 2914.0], [83.08554, 4804.0], [84.09336, 1250.0], [88.95087, 1897.0], [95.08555, 4577.0], [101.0598, 1166.0], [103.05432, 2216.0], [104.0621, 3046.0], [105.06994, 3258.0], [106.07779, 3674.0], [107.04917, 2407.0], [108.09348, 1135.0], [108.96075, 2983.0], [115.05428, 3333.0], [118.07777, 4231.0], [121.06486, 1193.0], [123.11674, 1263.0], [125.0153, 2381.0], [127.03092, 51873.0], [127.14815, 1571.0], [128.06201, 10304.0], [129.02791, 28291.0], [132.02441, 2842.0], [133.01335, 7614.0], [134.04018, 1644.0], [138.98791, 1538.0], [141.16376, 1115.0], [146.07256, 1334.0], [149.04483, 6455.0], [149.13246, 1564.0], [151.02409, 10695.0], [152.06183, 2463.0], [153.00333, 4110.0], [153.0697, 3536.0], [154.07764, 1095.0], [159.11673, 2863.0], [163.00755, 28547.0], [164.01092, 2317.0], [165.00456, 21174.0], [165.06981, 3165.0], [166.07317, 1825.0], [167.00177, 4485.0], [169.03462, 7641.0], [170.05254, 11559.0], [171.01373, 1288.0], [171.11664, 1269.0], [178.07754, 2074.0], [179.04921, 4811.0], [179.96388, 1240.0], [187.05524, 4136.0], [191.00102, 3073.0], [192.00015, 1085.0], [192.98019, 3817.0], [193.04991, 4191.0], [194.09624, 2201.0], [196.97527, 1658.0], [198.07138, 9306.0], [199.05522, 40328.0], [200.05827, 10267.0], [202.07812, 1159.0], [206.06003, 107486.0], [207.0323, 22767.0], [207.06334, 11800.0], [209.01161, 6119.0], [210.01073, 1101.0], [210.99097, 3578.0], [212.05951, 3131.0], [213.05737, 1864.0], [215.05012, 8532.0], [216.05846, 2685.0], [223.06366, 4015.0], [226.04182, 17924.0], [228.03877, 2990.0], [230.98067, 1226.0], [237.07901, 1501.0], [254.96245, 1080.0], [265.0199, 3829.0], [266.99908, 2739.0], [267.06885, 1627.0], [283.0304, 4748.0], [284.02933, 3279.0], [285.00964, 2307.0], [295.10342, 2742.0], [300.06079, 2839.0], [301.05817, 5982.0], [325.9866, 2206.0], [341.01749, 2464.0], [345.97592, 2995.0], [355.06976, 1468.0], [358.06632, 2074.0], [361.02591, 3136.0], [369.12228, 1597.0], [387.00247, 1557.0], [415.03635, 1417.0], [415.10678, 2093.0], [429.08887, 2799.0], [475.07336, 1286.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H2Cl6O2", "inchikey": "WCYYQNSQJHPVMG-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01478": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.0069": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.9629": "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO", "87.02263": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "94.96787": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "96.98356": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "108.98353": "Theoretical m/z 108.983957, Mass diff 0 (3.91 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "110.96266": "Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO", "112.97836": "Theoretical m/z 112.979417, Mass diff 0.001 (0 ppm), Formula C5H2ClO", "130.94437": "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2", "152.90523": "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3", "158.93932": "Theoretical m/z 158.939905, Mass diff 0.001 (3.68 ppm), SMILES OC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2O-3H]+, Rule of HR True", "164.90524": "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3", "176.90517": "Theoretical m/z 176.906015, Mass diff 0.001 (4.78 ppm), SMILES C1=CC(=C(C(=C1)Cl)Cl)Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True", "178.90213": "Theoretical m/z 178.898886, Mass diff -0.004 (0 ppm), Formula C3H3Cl4", "180.8997": "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O", "182.897": "Theoretical m/z 182.8938, Mass diff -0.004 (0 ppm), Formula C2H3Cl4O", "226.92047": "Theoretical m/z 226.922208, Mass diff 0.001 (0 ppm), Formula C10H2Cl3", "254.91538": "Theoretical m/z 254.917123, Mass diff 0.001 (0 ppm), Formula C11H2Cl3O", "296.85803": "Theoretical m/z 296.859913, Mass diff 0.001 (0 ppm), Formula C10H2Cl5", "300.85217": "Theoretical m/z 300.854828, Mass diff 0.002 (0 ppm), Formula C9H2Cl5O", "324.8526": "Theoretical m/z 324.854828, Mass diff 0.002 (0 ppm), Formula C11H2Cl5O", "328.84668": "Theoretical m/z 328.849743, Mass diff 0.003 (0 ppm), Formula C10H2Cl5O2", "356.84149": "Theoretical m/z 356.836591, Mass diff -0.005 (0 ppm), Formula C12H3Cl6", "387.81625": "Theoretical m/z 387.818055, Mass diff 0.002 (4.65 ppm), SMILES O1C3=CC(=C(C=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl, Annotation [C12H2Cl6O2]+, Rule of HR False"}, "num_peaks": "90", "compound_name": "1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2796.5, "precursor_mz": 389.813293457031, "collision_energy": "70eV", "peaks_json": [[74.01478, 89668.0], [83.97583, 57215.0], [84.04407, 61287.0], [85.0069, 79148.0], [85.10082, 81874.0], [86.9629, 93002.0], [87.02263, 90924.0], [94.96787, 72117.0], [95.97564, 50491.0], [96.98356, 189841.0], [98.98054, 57441.0], [107.97566, 67217.0], [108.98353, 103672.0], [110.96266, 102282.0], [112.97836, 130142.0], [117.93658, 138533.0], [119.93368, 118942.0], [129.93658, 105192.0], [130.94437, 230812.0], [131.94292, 369573.0], [132.94136, 141949.0], [141.93649, 252542.0], [143.93344, 192080.0], [152.90523, 78503.0], [154.90216, 90233.0], [158.93932, 91899.0], [159.93765, 106213.0], [162.42618, 93510.0], [163.42454, 158684.0], [164.4232, 100238.0], [164.90524, 118019.0], [166.90224, 130731.0], [176.90517, 54183.0], [178.90213, 59835.0], [180.8997, 64014.0], [182.897, 58406.0], [191.95181, 212255.0], [193.90781, 366167.0], [193.94888, 148605.0], [194.90631, 426773.0], [195.40808, 55591.0], [195.90485, 368299.0], [196.90337, 143223.0], [207.03134, 98706.0], [226.92047, 142530.0], [227.90945, 72832.0], [228.91762, 133160.0], [254.91538, 134552.0], [256.91248, 145751.0], [261.88931, 927194.0], [262.8923, 100961.0], [263.88635, 1183622.0], [264.88962, 127304.0], [265.88342, 555330.0], [266.88648, 64829.0], [267.88052, 119257.0], [289.88437, 80500.0], [291.8812, 99904.0], [296.85803, 159636.0], [298.85492, 257882.0], [300.85217, 154769.0], [317.87851, 104957.0], [319.87567, 133844.0], [321.8912, 72690.0], [324.8526, 1262208.0], [325.85599, 153923.0], [326.84967, 2054361.0], [327.85297, 237626.0], [328.84668, 1287025.0], [329.85025, 155594.0], [330.84366, 418624.0], [332.84097, 62282.0], [352.84738, 398300.0], [353.85516, 72636.0], [354.84448, 631215.0], [355.85208, 124021.0], [356.84149, 422482.0], [357.84967, 84097.0], [358.83838, 136644.0], [387.81625, 2650596.0], [388.81967, 342415.0], [389.81326, 5015280.0], [390.81659, 636734.0], [391.81024, 4034112.0], [392.81351, 528415.0], [393.80704, 1693016.0], [394.81049, 227318.0], [395.80405, 390456.0], [396.80746, 50570.0], [397.80087, 52807.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12HCl7O2", "inchikey": "WCLNVRQZUKYVAI-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.96284": "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO", "94.96786": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "110.96266": "Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO", "118.9445": "Theoretical m/z 118.94553, Mass diff 0 (0 ppm), Formula C4HCl2", "130.94429": "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2", "142.94429": "Theoretical m/z 142.944986, Mass diff 0.001 (4.87 ppm), SMILES C1=CC=C(C(=C1)Cl)Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "146.93893": "Theoretical m/z 146.940445, Mass diff 0.001 (0 ppm), Formula C5HCl2O", "152.90524": "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3", "164.90527": "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3", "180.89972": "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O", "260.88162": "Theoretical m/z 260.883236, Mass diff 0.001 (0 ppm), Formula C10HCl4", "264.87558": "Theoretical m/z 264.87815, Mass diff 0.002 (0 ppm), Formula C9HCl4O", "288.87625": "Theoretical m/z 288.87815, Mass diff 0.001 (0 ppm), Formula C11HCl4O", "292.8703": "Theoretical m/z 292.873065, Mass diff 0.002 (0 ppm), Formula C10HCl4O2", "330.81897": "Theoretical m/z 330.820941, Mass diff 0.001 (0 ppm), Formula C10HCl6", "334.81317": "Theoretical m/z 334.815856, Mass diff 0.002 (0 ppm), Formula C9HCl6O", "358.81348": "Theoretical m/z 358.815856, Mass diff 0.002 (0 ppm), Formula C11HCl6O", "362.80759": "Theoretical m/z 362.81077, Mass diff 0.003 (0 ppm), Formula C10HCl6O2", "390.80246": "Theoretical m/z 390.797619, Mass diff -0.005 (0 ppm), Formula C12H2Cl7", "421.77728": "Theoretical m/z 421.779084, Mass diff 0.002 (4.28 ppm), SMILES O1C3=CC(=C(C(=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl)Cl, Annotation [C12HCl7O2]+, Rule of HR False"}, "num_peaks": "112", "compound_name": "1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2956.7, "precursor_mz": 425.771240234375, "collision_energy": "70eV", "peaks_json": [[70.07742, 55811.0], [83.97584, 124375.0], [84.09301, 63580.0], [85.1008, 44180.0], [86.96284, 89725.0], [94.96786, 112366.0], [95.97572, 124441.0], [96.99341, 54076.0], [107.97562, 255652.0], [109.97269, 74748.0], [110.96266, 76834.0], [112.95611, 46242.0], [117.93664, 177057.0], [118.9445, 93770.0], [119.9336, 120800.0], [120.94147, 64975.0], [129.9366, 113390.0], [130.94429, 136394.0], [131.43893, 45910.0], [131.93356, 81863.0], [132.94145, 98595.0], [141.93649, 326110.0], [142.94429, 121606.0], [143.93353, 207083.0], [144.94148, 68912.0], [146.93893, 50308.0], [147.92473, 178266.0], [148.92325, 361165.0], [149.92183, 178166.0], [150.92041, 57772.0], [152.90524, 99486.0], [154.90221, 105846.0], [155.97501, 73447.0], [164.90527, 102741.0], [166.90224, 99132.0], [175.91954, 62617.0], [176.91806, 187085.0], [177.91649, 78704.0], [178.90205, 89972.0], [178.96372, 100207.0], [179.40636, 83250.0], [180.40497, 172769.0], [180.89972, 91042.0], [181.4035, 141674.0], [182.40202, 65541.0], [182.89693, 55144.0], [189.87094, 43454.0], [192.97932, 44894.0], [207.03137, 179836.0], [210.88806, 211692.0], [211.88673, 511796.0], [212.38829, 61729.0], [212.88522, 451317.0], [213.38704, 59068.0], [213.88376, 292831.0], [214.8824, 81431.0], [225.91263, 283898.0], [227.90978, 255517.0], [229.90692, 83931.0], [260.88162, 139351.0], [261.87067, 47021.0], [262.87857, 158807.0], [264.87558, 90913.0], [288.87625, 138480.0], [290.87338, 178437.0], [292.8703, 87079.0], [295.85001, 696813.0], [296.85355, 75529.0], [297.84705, 1126608.0], [298.85007, 133044.0], [299.84409, 755166.0], [300.84735, 68388.0], [301.84116, 234051.0], [323.84454, 63969.0], [325.84186, 123180.0], [326.8501, 77797.0], [327.8392, 77567.0], [330.81897, 134742.0], [332.81604, 222983.0], [334.81317, 195193.0], [336.80984, 78154.0], [351.84003, 90448.0], [353.83649, 162852.0], [355.8342, 106276.0], [358.81348, 924261.0], [359.8169, 111888.0], [360.81058, 1761950.0], [361.81375, 198494.0], [362.80759, 1409802.0], [363.81067, 159081.0], [364.80456, 630755.0], [365.80817, 68402.0], [366.80151, 139753.0], [386.80829, 208596.0], [387.81595, 107118.0], [388.80539, 412518.0], [389.81335, 180327.0], [390.80246, 338341.0], [391.80994, 151320.0], [392.79974, 152128.0], [393.80707, 67545.0], [421.77728, 1936122.0], [422.78058, 252312.0], [423.77426, 4311631.0], [424.77759, 568034.0], [425.77124, 4126381.0], [426.77435, 534219.0], [427.76782, 2193466.0], [428.77124, 284870.0], [429.7648, 701857.0], [430.76816, 99014.0], [431.76166, 130159.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H12O", "inchikey": "ZFMSMUAANRJZFM-UHFFFAOYSA-N", "inchi": "", "smiles": "COC1=CC=C(C=C1)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01513": "Theoretical m/z 74.015103, Mass diff 0 (0.37 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "76.03078": "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04646": "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "89.03861": "Theoretical m/z 89.038575, Mass diff 0 (0.39 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04645": "Theoretical m/z 90.046401, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05427": "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "102.04646": "Theoretical m/z 102.046398, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False", "103.05427": "Theoretical m/z 103.054223, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-H]+, Rule of HR True", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05426": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06207": "Theoretical m/z 116.062048, Mass diff 0 (0.19 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-2H]+, Rule of HR False", "117.06987": "Theoretical m/z 117.069873, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-H]+, Rule of HR True", "119.08556": "Theoretical m/z 119.085524, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10+H]+, Rule of HR True", "121.06479": "Theoretical m/z 121.064792, Mass diff 0 (0.02 ppm), SMILES *CC1=CC=C(OC)C=C1, Annotation [C8H10O-H]+, Rule of HR True", "131.04919": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "132.05699": "Theoretical m/z 132.056967, Mass diff 0 (0.17 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-2H]+, Rule of HR False", "133.06482": "Theoretical m/z 133.064792, Mass diff 0 (0.21 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-H]+, Rule of HR True", "147.08041": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "148.08815": "Theoretical m/z 148.088273, Mass diff 0 (0.83 ppm), SMILES O(C1=CC=C(C=C1)CC=C)C, Annotation [C10H12O]+, Rule of HR False"}, "num_peaks": "29", "compound_name": "Estragole", "retention_time": null, "retention_index": 1202.2, "precursor_mz": 148.08815, "collision_energy": "70eV", "peaks_json": [[74.01513, 433532.0], [76.03078, 483924.0], [77.0386, 8365457.0], [78.04646, 4692553.0], [79.04168, 3352284.0], [89.03861, 2459164.0], [90.04645, 560604.0], [91.05427, 18015294.0], [92.05762, 1599755.0], [102.04646, 1172900.0], [103.05427, 6749555.0], [104.06206, 1355521.0], [105.06993, 9782420.0], [106.07327, 970145.0], [107.04917, 615623.0], [115.05426, 16783564.0], [116.06207, 5539473.0], [117.06987, 19592694.0], [118.07322, 2317303.0], [119.08556, 2206892.0], [121.06479, 12931898.0], [122.06815, 995290.0], [131.04919, 2400102.0], [132.05699, 1659959.0], [133.06482, 5294918.0], [134.06818, 536167.0], [147.08041, 34163156.0], [148.08815, 30406186.0], [149.09154, 3059958.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O2", "inchikey": "SESFRYSPDFLNCH-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04644": "Theoretical m/z 90.046401, Mass diff 0 (0.44 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False", "91.05422": "Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "95.04915": "Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03348": "Theoretical m/z 105.033489, Mass diff 0 (0.08 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "107.04908": "Theoretical m/z 107.049141, Mass diff 0 (-0.57 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "165.06976": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "166.07762": "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10", "167.08539": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "193.06464": "Theoretical m/z 193.06534, Mass diff 0 (0 ppm), Formula C14H9O", "194.07245": "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O", "212.08305": "Theoretical m/z 212.083176, Mass diff 0 (0.6 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2, Annotation [C14H12O2]+, Rule of HR False"}, "num_peaks": "20", "compound_name": "Benzyl benzoate", "retention_time": null, "retention_index": 1776.6, "precursor_mz": 212.08305, "collision_energy": "70eV", "peaks_json": [[77.03856, 10000285.0], [78.04195, 938126.0], [79.04164, 2090052.0], [89.03857, 2938165.0], [90.04644, 1635453.0], [91.05422, 16525084.0], [92.05756, 922203.0], [95.04915, 419370.0], [105.03348, 32539244.0], [106.0368, 2441540.0], [107.04908, 758367.0], [152.06194, 609541.0], [165.06976, 1762550.0], [166.07762, 724468.0], [167.08539, 6933510.0], [168.08878, 1500957.0], [193.06464, 407508.0], [194.07245, 13609259.0], [195.07578, 1930031.0], [212.08305, 2081700.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H14O2", "inchikey": "NGHOLYJTSCBCGC-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03078": "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04647": "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "95.04915": "Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "102.04642": "Theoretical m/z 102.046401, Mass diff 0 (0.19 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False", "103.05421": "Theoretical m/z 103.054226, Mass diff 0 (0.15 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True", "104.06203": "Theoretical m/z 104.062051, Mass diff 0 (0.2 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False", "105.0335": "Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O", "107.04915": "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06204": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "131.04913": "Theoretical m/z 131.049137, Mass diff 0 (0.05 ppm), SMILES *C(=O)C=CC=1C=CC=CC1, Annotation [C9H8O-H]+, Rule of HR True", "147.04399": "Theoretical m/z 147.044056, Mass diff 0 (0.45 ppm), SMILES *OC(=O)C=CC=1C=CC=CC1, Annotation [C9H8O2-H]+, Rule of HR True", "160.05183": "Theoretical m/z 160.051886, Mass diff 0 (0.35 ppm), SMILES *COC(=O)C=CC=1C=CC=CC1, Annotation [C10H10O2-2H]+, Rule of HR False", "165.06979": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "178.07758": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08543": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "191.0854": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "193.10103": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "203.08542": "Theoretical m/z 203.086075, Mass diff 0 (0 ppm), Formula C16H11", "219.08034": "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O", "238.0988": "Theoretical m/z 238.098832, Mass diff 0 (0.13 ppm), SMILES O=C(OCC=1C=CC=CC1)C=CC=2C=CC=CC2, Annotation [C16H14O2]+, Rule of HR False"}, "num_peaks": "36", "compound_name": "Benzyl cinnamate", "retention_time": null, "retention_index": 2110.2, "precursor_mz": 238.0988, "collision_energy": "70eV", "peaks_json": [[74.0151, 147036.0], [75.02296, 167708.0], [76.03078, 297841.0], [77.03857, 2943062.0], [78.04642, 562842.0], [79.04166, 827043.0], [89.03859, 983624.0], [90.04647, 350018.0], [91.05424, 10131678.0], [92.05758, 839010.0], [95.04915, 431995.0], [102.04642, 1041195.0], [103.05421, 6881438.0], [104.06203, 1560308.0], [105.0335, 515675.0], [107.04915, 170712.0], [115.05421, 4029798.0], [116.06204, 904284.0], [131.04913, 9143830.0], [132.05247, 997663.0], [147.04399, 743450.0], [160.05183, 169554.0], [165.06979, 356040.0], [178.07758, 2609704.0], [179.08543, 931411.0], [180.08878, 119307.0], [191.0854, 1697811.0], [192.09318, 11527729.0], [193.09659, 1621159.0], [193.10103, 6871272.0], [194.10431, 950942.0], [203.08542, 140059.0], [219.08034, 688993.0], [220.08832, 759191.0], [221.09137, 139322.0], [238.0988, 312402.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O3", "inchikey": "ZCTQGTTXIYCGGC-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "121.02838": "Theoretical m/z 121.028408, Mass diff 0 (0.23 ppm), SMILES *C(=O)C=1C=CC=CC1O, Annotation [C7H6O2-H]+, Rule of HR True", "210.06744": "Theoretical m/z 210.067526, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1C(=O)OCC=2C=CC=CC2, Annotation [C14H12O2-2H]+, Rule of HR False", "228.07799": "Theoretical m/z 228.078095, Mass diff 0 (0.46 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2O, Annotation [C14H12O3]+, Rule of HR False"}, "num_peaks": "8", "compound_name": "Benzyl salicylate", "retention_time": null, "retention_index": 1882.4, "precursor_mz": 228.07799, "collision_energy": "70eV", "peaks_json": [[77.03857, 431016.0], [79.04166, 501621.0], [89.03862, 913237.0], [91.05424, 42685428.0], [92.0575, 3918150.0], [121.02838, 991416.0], [210.06744, 947880.0], [228.07799, 1116280.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H16O", "inchikey": "DSSYKIVIOFKYAU-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C2CCC1(C(=O)C2)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0386": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "80.06204": "Theoretical m/z 80.062052, Mass diff 0 (0.15 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-6H]+, Rule of HR False", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08552": "Theoretical m/z 83.085527, Mass diff 0 (0.08 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085527, Mass diff 0 (0.07 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06988": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08556": "Theoretical m/z 107.085525, Mass diff 0 (0.33 ppm), SMILES *CC1CCC(*)(*)C1(C)C, Annotation [C8H16-5H]+, Rule of HR True", "108.09333": "Theoretical m/z 108.09335, Mass diff 0 (0.18 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10117": "Theoretical m/z 109.101175, Mass diff 0 (0.04 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True", "137.09607": "Theoretical m/z 137.096088, Mass diff 0 (0.13 ppm), SMILES *C12C(=O)CC(CC1)C2(C)C, Annotation [C9H14O-H]+, Rule of HR True", "152.11949": "Theoretical m/z 152.119569, Mass diff 0 (0.52 ppm), SMILES O=C1CC2CCC1(C)C2(C)C, Annotation [C10H16O]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Camphor", "retention_time": null, "retention_index": 1156.5, "precursor_mz": 152.11949, "collision_energy": "70eV", "peaks_json": [[77.0386, 1926555.0], [78.03387, 466982.0], [79.04166, 5408103.0], [80.06204, 3028398.0], [81.06988, 15651765.0], [82.07323, 1458468.0], [83.08552, 1332498.0], [91.05426, 3096632.0], [92.05765, 318273.0], [93.06992, 9042472.0], [94.07329, 766166.0], [95.08552, 31268822.0], [96.08886, 2387253.0], [105.06988, 323777.0], [107.08556, 350302.0], [108.09333, 14261850.0], [109.10117, 6993814.0], [110.10899, 1180636.0], [137.09607, 1382040.0], [152.11949, 2934847.0], [153.12285, 328381.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H18O", "inchikey": "WEEGYLXZBRQIMU-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C2CCC(O1)(CC2)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.04917": "Theoretical m/z 71.04969, Mass diff 0 (0 ppm), Formula C4H7O", "77.03862": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08554": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "84.09339": "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06207": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06993": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-3H]+, Rule of HR True", "96.09336": "Theoretical m/z 96.093352, Mass diff 0 (0.09 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-2H]+, Rule of HR False", "97.06484": "Theoretical m/z 97.064789, Mass diff 0 (0.53 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07774": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.08556": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.09336": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "110.07263": "Theoretical m/z 110.072613, Mass diff 0 (0.15 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-4H]+, Rule of HR False", "111.08046": "Theoretical m/z 111.080438, Mass diff 0 (0.2 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-3H]+, Rule of HR True", "121.10119": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "125.09611": "Theoretical m/z 125.096094, Mass diff 0 (0.13 ppm), SMILES *C1CCC(*)(OC1(C)C)C, Annotation [C8H16O-3H]+, Rule of HR True", "139.11172": "Theoretical m/z 139.111744, Mass diff 0 (0.17 ppm), SMILES *C1(OC2(C)CCC1CC2)C, Annotation [C9H16O-H]+, Rule of HR True", "154.13515": "Theoretical m/z 154.135212, Mass diff 0 (0.4 ppm), SMILES *C(OC1(C)CC[CH]CC1)(C)C, Annotation [C10H19O-H]+, Rule of HR True"}, "num_peaks": "33", "compound_name": "Eucalyptol", "retention_time": null, "retention_index": 1037.8, "precursor_mz": 154.13515, "collision_energy": "70eV", "peaks_json": [[70.07324, 365567.0], [71.04917, 1280764.0], [77.03862, 1679679.0], [79.04168, 5654658.0], [80.04501, 735426.0], [81.0699, 8028437.0], [82.07326, 383786.0], [83.08554, 1555164.0], [84.09339, 3649017.0], [91.05428, 2422047.0], [92.06207, 452486.0], [93.06993, 14282294.0], [94.07328, 1776853.0], [95.08556, 2588909.0], [96.09336, 2115295.0], [97.06484, 181761.0], [105.06992, 293375.0], [106.07774, 213256.0], [107.08556, 1504362.0], [108.09336, 4438212.0], [109.09676, 621510.0], [110.07263, 259139.0], [111.08046, 5753359.0], [112.08381, 354631.0], [121.10119, 1493782.0], [125.09611, 4671456.0], [126.09946, 437970.0], [136.1247, 1488295.0], [137.12805, 154333.0], [139.11172, 11739227.0], [140.11508, 1226432.0], [154.13515, 1779026.0], [155.13838, 186376.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H6O2", "inchikey": "ZYGHJZDHTFUPRJ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C2C(=C1)C=CC(=O)O2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01514": "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C=1C=CC=CC1*, Annotation [C6H6-4H]+, Rule of HR False", "86.01514": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "89.0386": "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-3H]+, Rule of HR True", "90.04643": "Theoretical m/z 90.046401, Mass diff 0 (0.33 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-2H]+, Rule of HR False", "92.0257": "Theoretical m/z 92.025664, Mass diff 0 (0.39 ppm), SMILES *OC=1C=CC=CC1*, Annotation [C6H6O-2H]+, Rule of HR False", "118.04131": "Theoretical m/z 118.041319, Mass diff 0 (0.08 ppm), SMILES *OC=1C=CC=CC1C=C*, Annotation [C8H8O-2H]+, Rule of HR False", "146.03621": "Theoretical m/z 146.036225, Mass diff 0 (0.1 ppm), SMILES O=C1OC=2C=CC=CC2C=C1, Annotation [C9H6O2]+, Rule of HR False"}, "num_peaks": "10", "compound_name": "Coumarin", "retention_time": null, "retention_index": 1446.8, "precursor_mz": 146.03621, "collision_energy": "70eV", "peaks_json": [[74.01514, 418610.0], [86.01514, 465083.0], [89.0386, 15246661.0], [90.04643, 10795154.0], [91.0498, 770538.0], [92.0257, 437894.0], [118.04131, 31307230.0], [119.04467, 2651082.0], [146.03621, 18322200.0], [147.03954, 1831139.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H16", "inchikey": "XMGQYMWWDOXHJM-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=CCC(CC1)C(=C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03864": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.0543": "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-5H]+, Rule of HR True", "92.06211": "Theoretical m/z 92.062054, Mass diff 0 (0.61 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-4H]+, Rule of HR False", "93.06995": "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-3H]+, Rule of HR True", "94.07774": "Theoretical m/z 94.077704, Mass diff 0 (0.38 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-2H]+, Rule of HR False", "95.08557": "Theoretical m/z 95.085529, Mass diff 0 (0.43 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-H]+, Rule of HR True", "103.0543": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06997": "Theoretical m/z 105.069879, Mass diff 0 (0.87 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-3H]+, Rule of HR True", "106.07778": "Theoretical m/z 106.077704, Mass diff 0 (0.72 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-2H]+, Rule of HR False", "107.08558": "Theoretical m/z 107.085529, Mass diff 0 (0.48 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-H]+, Rule of HR True", "108.09338": "Theoretical m/z 108.093354, Mass diff 0 (0.24 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12]+, Rule of HR False", "115.05427": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10121": "Theoretical m/z 121.101177, Mass diff 0 (0.27 ppm), SMILES *C1=CCC(C(=C)C)CC1, Annotation [C9H14-H]+, Rule of HR True", "136.1247": "Theoretical m/z 136.12465, Mass diff 0 (0.37 ppm), SMILES C=C(C)C1CC=C(C)CC1, Annotation [C10H16]+, Rule of HR False"}, "num_peaks": "24", "compound_name": "Limonene", "retention_time": null, "retention_index": 1032.9, "precursor_mz": 136.1247, "collision_energy": "70eV", "peaks_json": [[77.03864, 8246790.0], [78.03393, 1764476.0], [79.0417, 18816324.0], [80.04501, 3673388.0], [81.06992, 2135769.0], [83.04918, 311014.0], [89.03862, 295801.0], [91.0543, 17995308.0], [92.06211, 10077935.0], [93.06995, 25567012.0], [94.07774, 13565374.0], [95.08557, 3666852.0], [97.06487, 2255899.0], [103.0543, 713222.0], [105.06997, 3084284.0], [106.07778, 541803.0], [107.08558, 5924092.0], [108.09338, 1115256.0], [111.0805, 678866.0], [115.05427, 507842.0], [119.08559, 537875.0], [121.10121, 6260196.0], [122.10454, 589702.0], [136.1247, 710005.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "JRJBVWJSTHECJK-LUAWRHEFSA-N", "inchi": "", "smiles": "CC1=CCCC(C1/C=C(/C)\\C(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05421": "Theoretical m/z 79.054229, Mass diff 0 (0.24 ppm), SMILES *CCC=C(C)C(*)*, Annotation [C6H12-5H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-5H]+, Rule of HR True", "93.06989": "Theoretical m/z 93.069879, Mass diff 0 (0.12 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-3H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "103.0542": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06989": "Theoretical m/z 105.069877, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(=CC*)C)C, Annotation [C8H14-5H]+, Rule of HR True", "106.0777": "Theoretical m/z 106.077702, Mass diff 0 (0.02 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-4H]+, Rule of HR False", "107.08549": "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-3H]+, Rule of HR True", "109.06477": "Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=CC(*)C(*)(*)C)C(=O)C, Annotation [C7H12O-3H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06982": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.0855": "Theoretical m/z 119.085525, Mass diff 0 (0.21 ppm), SMILES *C(=CC(*)C(=CCC*)C)C, Annotation [C9H16-5H]+, Rule of HR True", "121.10114": "Theoretical m/z 121.101175, Mass diff 0 (0.29 ppm), SMILES *C1=CCCC(C)(C)C1C(*)*, Annotation [C9H16-3H]+, Rule of HR True", "122.07256": "Theoretical m/z 122.072613, Mass diff 0 (0.43 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-4H]+, Rule of HR False", "123.08036": "Theoretical m/z 123.080438, Mass diff 0 (0.63 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-3H]+, Rule of HR True", "131.08553": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.10115": "Theoretical m/z 133.10118, Mass diff 0 (0.23 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-5H]+, Rule of HR True", "134.10899": "Theoretical m/z 134.109005, Mass diff 0 (0.11 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-4H]+, Rule of HR False", "135.08035": "Theoretical m/z 135.080438, Mass diff 0 (0.65 ppm), SMILES *C=C(C)C(*)C=C(C(=O)C)C, Annotation [C9H14O-3H]+, Rule of HR True", "145.10101": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "149.09598": "Theoretical m/z 149.096094, Mass diff 0 (0.76 ppm), SMILES *CC=C(C)C(*)C=C(C(=O)C)C, Annotation [C10H16O-3H]+, Rule of HR True", "163.14796": "Theoretical m/z 163.148121, Mass diff 0 (0.98 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C, Annotation [C12H20-H]+, Rule of HR True", "191.14285": "Theoretical m/z 191.143039, Mass diff 0 (0.99 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True", "206.1664": "Theoretical m/z 206.16652, Mass diff 0 (0.58 ppm), SMILES O=C(C(=CC1C(=CCCC1(C)C)C)C)C, Annotation [C14H22O]+, Rule of HR False"}, "num_peaks": "32", "compound_name": "Isomethyl-alpha-ionone", "retention_time": null, "retention_index": 1479.9, "precursor_mz": 206.1664, "collision_energy": "70eV", "peaks_json": [[77.03857, 3850046.0], [78.03384, 729946.0], [79.05421, 8470674.0], [81.06988, 868735.0], [91.05421, 19043572.0], [92.05756, 1536483.0], [93.06989, 3205402.0], [95.04913, 1839285.0], [103.0542, 810065.0], [105.06989, 8443182.0], [106.0777, 2014082.0], [107.08549, 30161004.0], [108.08884, 2350779.0], [109.06477, 2749734.0], [115.05418, 1704676.0], [117.06982, 1817285.0], [119.0855, 1911833.0], [121.10114, 1447780.0], [122.07256, 721029.0], [123.08036, 8940262.0], [131.08553, 618276.0], [133.10115, 785071.0], [134.10899, 906243.0], [135.08035, 59527064.0], [136.08371, 4431570.0], [145.10101, 598275.0], [149.09598, 2037649.0], [150.10378, 11015068.0], [151.10713, 1217273.0], [163.14796, 1078953.0], [191.14285, 5548008.0], [206.1664, 989715.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "NSSHGPBKKVJJMM-PKNBQFBNSA-N", "inchi": "", "smiles": "CC1=C(C(CCC1)(C)C)/C=C(\\C)/C(=O)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03864": "Theoretical m/z 77.038573, Mass diff 0 (0.87 ppm), SMILES *C(C=C(*)C)=C(*)C, Annotation [C6H10-5H]+, Rule of HR True", "91.0543": "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-5H]+, Rule of HR True", "93.06995": "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-3H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085529, Mass diff 0 (0.33 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-H]+, Rule of HR True", "105.06995": "Theoretical m/z 105.069877, Mass diff 0 (0.7 ppm), SMILES *C(C=C(*)C)=C(C)CC*, Annotation [C8H14-5H]+, Rule of HR True", "107.08557": "Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C1=C(*)C(C)(C)CCC1, Annotation [C8H14-3H]+, Rule of HR True", "109.06485": "Theoretical m/z 109.064792, Mass diff 0 (0.53 ppm), SMILES *C(C=C(*)C(=O)C)=C(*)C, Annotation [C7H10O-H]+, Rule of HR True", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06991": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08557": "Theoretical m/z 119.085525, Mass diff 0 (0.38 ppm), SMILES *C(C=C(*)C)=C(C)CCC*, Annotation [C9H16-5H]+, Rule of HR True", "121.06481": "Theoretical m/z 121.06479, Mass diff 0 (0.16 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.08044": "Theoretical m/z 123.08044, Mass diff 0 (0 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-H]+, Rule of HR True", "131.0856": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.10123": "Theoretical m/z 133.10118, Mass diff 0 (0.37 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C, Annotation [C10H18-5H]+, Rule of HR True", "135.08048": "Theoretical m/z 135.080438, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-3H]+, Rule of HR True", "136.08829": "Theoretical m/z 136.088263, Mass diff 0 (0.2 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-2H]+, Rule of HR False", "137.09613": "Theoretical m/z 137.096088, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-H]+, Rule of HR True", "145.10117": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.11678": "Theoretical m/z 147.11683, Mass diff 0 (0.34 ppm), SMILES *C(*)=CC1=C(C)CCCC1(C)C, Annotation [C11H18-3H]+, Rule of HR True", "149.09608": "Theoretical m/z 149.096094, Mass diff 0 (0.09 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CC*, Annotation [C10H16O-3H]+, Rule of HR True", "161.0961": "Theoretical m/z 161.096099, Mass diff 0 (0.01 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C(=O)C, Annotation [C11H18O-5H]+, Rule of HR True", "163.11172": "Theoretical m/z 163.111749, Mass diff 0 (0.18 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CCC*, Annotation [C11H18O-3H]+, Rule of HR True", "173.1324": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.11171": "Theoretical m/z 175.111749, Mass diff 0 (0.22 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-3H]+, Rule of HR True", "176.11955": "Theoretical m/z 176.119574, Mass diff 0 (0.14 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-2H]+, Rule of HR False", "191.14296": "Theoretical m/z 191.143039, Mass diff 0 (0.42 ppm), SMILES *C(=CC1=C(C)CCCC1(C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True"}, "num_peaks": "31", "compound_name": "delta-Iraldeine", "retention_time": null, "retention_index": 1500.3, "precursor_mz": 205.15871, "collision_energy": "70eV", "peaks_json": [[77.03864, 123835.0], [79.04169, 106416.0], [91.0543, 364610.0], [93.06995, 126107.0], [95.08556, 143747.0], [105.06995, 286002.0], [107.08557, 148811.0], [109.06485, 99709.0], [115.05428, 93536.0], [117.06991, 80321.0], [119.08557, 115312.0], [121.06481, 173327.0], [123.08044, 176860.0], [128.0495, 42038.0], [131.0856, 89075.0], [133.10123, 77309.0], [135.08048, 193165.0], [136.08829, 172110.0], [137.09613, 46582.0], [145.10117, 50225.0], [147.11678, 44906.0], [149.09608, 272842.0], [150.10384, 53626.0], [161.0961, 207088.0], [163.11172, 109517.0], [173.1324, 66078.0], [175.11171, 119212.0], [176.11955, 472533.0], [177.12292, 67456.0], [191.14296, 4151788.0], [192.14627, 540478.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H10O2", "inchikey": "ZMQAAUBTXCXRIC-UHFFFAOYSA-N", "inchi": "", "smiles": "C=CCC1=CC2=C(C=C1)OCO2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01514": "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02299": "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "76.0308": "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "89.0386": "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-3H]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-H]+, Rule of HR True", "95.04919": "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "102.04645": "Theoretical m/z 102.046398, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False", "103.05426": "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-H]+, Rule of HR True", "106.04137": "Theoretical m/z 106.041319, Mass diff 0 (0.48 ppm), SMILES *OC1=CC(=CC=C1*)C*, Annotation [C7H8O-2H]+, Rule of HR False", "115.05426": "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-3H]+, Rule of HR True", "116.06204": "Theoretical m/z 116.062048, Mass diff 0 (0.07 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-2H]+, Rule of HR False", "117.06986": "Theoretical m/z 117.069873, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-H]+, Rule of HR True", "119.04919": "Theoretical m/z 119.049142, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1OC*)C*, Annotation [C8H10O-3H]+, Rule of HR True", "131.04918": "Theoretical m/z 131.049142, Mass diff 0 (0.29 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-3H]+, Rule of HR True", "132.05696": "Theoretical m/z 132.056967, Mass diff 0 (0.05 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-2H]+, Rule of HR False", "134.03615": "Theoretical m/z 134.036231, Mass diff 0 (0.6 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-2H]+, Rule of HR False", "135.04404": "Theoretical m/z 135.044056, Mass diff 0 (0.12 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-H]+, Rule of HR True", "161.05968": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", "162.06741": "Theoretical m/z 162.067536, Mass diff 0 (0.78 ppm), SMILES O1C2=CC=C(C=C2OC1)CC=C, Annotation [C10H10O2]+, Rule of HR False"}, "num_peaks": "28", "compound_name": "Safrole", "retention_time": null, "retention_index": 1296.0, "precursor_mz": 162.06741, "collision_energy": "70eV", "peaks_json": [[74.01514, 526102.0], [75.02299, 308879.0], [76.0308, 989723.0], [77.0386, 9158841.0], [78.04645, 8154514.0], [89.0386, 903145.0], [91.05428, 2724468.0], [92.05759, 409742.0], [95.04919, 934322.0], [102.04645, 2343094.0], [103.05426, 14206886.0], [104.06206, 14034967.0], [105.06993, 3057557.0], [106.04137, 358306.0], [115.05426, 1486698.0], [116.06204, 295222.0], [117.06986, 283841.0], [119.04919, 735005.0], [122.06817, 322976.0], [131.04918, 20943296.0], [132.05696, 11329593.0], [133.06035, 1845920.0], [134.03615, 433967.0], [135.04404, 9596707.0], [136.04739, 664289.0], [161.05968, 9970785.0], [162.06741, 28190808.0], [163.07077, 3067274.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "MIZGSAALSYARKU-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"70.07769": "Theoretical m/z 70.077704, Mass diff 0 (0.2 ppm), SMILES CCC(C)C, Annotation [C5H12-2H]+, Rule of HR False", "77.03856": "Theoretical m/z 77.038579, Mass diff 0 (0.24 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True", "78.04641": "Theoretical m/z 78.046404, Mass diff 0 (0.08 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-6H]+, Rule of HR False", "79.05422": "Theoretical m/z 79.054229, Mass diff 0 (0.11 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-5H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08551": "Theoretical m/z 83.085529, Mass diff 0 (0.23 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.09337": "Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12]+, Rule of HR False", "85.10115": "Theoretical m/z 85.101179, Mass diff 0 (0.34 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12+H]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054227, Mass diff 0 (0.18 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-7H]+, Rule of HR True", "92.06203": "Theoretical m/z 92.062052, Mass diff 0 (0.24 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.06989": "Theoretical m/z 93.069877, Mass diff 0 (0.14 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04132": "Theoretical m/z 94.041313, Mass diff 0 (0.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "95.08551": "Theoretical m/z 95.085525, Mass diff 0 (0.15 ppm), SMILES CC(C)CC(C)C, Annotation [C7H16-5H]+, Rule of HR True", "103.05418": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06202": "Theoretical m/z 104.06205, Mass diff 0 (0.28 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-8H]+, Rule of HR False", "105.06986": "Theoretical m/z 105.069875, Mass diff 0 (0.14 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-7H]+, Rule of HR True", "107.08548": "Theoretical m/z 107.085525, Mass diff 0 (0.42 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-5H]+, Rule of HR True", "109.10114": "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06197": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08548": "Theoretical m/z 119.085525, Mass diff 0 (0.37 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-5H]+, Rule of HR True", "121.06472": "Theoretical m/z 121.06479, Mass diff 0 (0.58 ppm), SMILES O=C1C=C(CC)CCC1, Annotation [C8H12O-3H]+, Rule of HR True", "121.10109": "Theoretical m/z 121.101175, Mass diff 0 (0.7 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-3H]+, Rule of HR True", "123.11676": "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-H]+, Rule of HR True", "128.06195": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06979": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08548": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.1011": "Theoretical m/z 133.10118, Mass diff 0 (0.6 ppm), SMILES C1=C(C)C(C)(C)CC1(C)C, Annotation [C10H18-5H]+, Rule of HR True", "135.08037": "Theoretical m/z 135.080438, Mass diff 0 (0.5 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-3H]+, Rule of HR True", "136.0881": "Theoretical m/z 136.088263, Mass diff 0 (1.2 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-2H]+, Rule of HR False", "143.08545": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.10106": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.08032": "Theoretical m/z 147.080443, Mass diff 0 (0.84 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-5H]+, Rule of HR True", "147.11671": "Theoretical m/z 147.11682, Mass diff 0 (0.75 ppm), SMILES C1=C(CC)C(C)(C)CC1(C)C, Annotation [C11H20-5H]+, Rule of HR True", "149.09595": "Theoretical m/z 149.096094, Mass diff 0 (0.96 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-3H]+, Rule of HR True", "158.10886": "Theoretical m/z 158.10955, Mass diff 0 (0 ppm), Formula C12H14", "159.11668": "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15", "161.09596": "Theoretical m/z 161.096099, Mass diff 0 (0.86 ppm), SMILES O=CC1=C(C)C(C)(C)CC1(C)C, Annotation [C11H18O-5H]+, Rule of HR True", "163.11159": "Theoretical m/z 163.111749, Mass diff 0 (0.97 ppm), SMILES O=C1C=C(CCC1)C(C)(C)CC, Annotation [C11H18O-3H]+, Rule of HR True", "165.06966": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "173.13232": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.11157": "Theoretical m/z 175.111749, Mass diff 0 (1.02 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)CC2C, Annotation [C12H18O-3H]+, Rule of HR True", "176.11932": "Theoretical m/z 176.119564, Mass diff 0 (1.39 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-4H]+, Rule of HR False", "177.12717": "Theoretical m/z 177.127389, Mass diff 0 (1.24 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-3H]+, Rule of HR True", "188.15579": "Theoretical m/z 188.156501, Mass diff 0 (0 ppm), Formula C14H20", "191.14282": "Theoretical m/z 191.143045, Mass diff 0 (1.18 ppm), SMILES O=CC1=C(CC)C(C)(C)C(C)C1(C)C, Annotation [C13H22O-3H]+, Rule of HR True", "206.16634": "Theoretical m/z 206.16652, Mass diff 0 (0.87 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)C(C)C2(C)C, Annotation [C14H22O]+, Rule of HR False"}, "num_peaks": "65", "compound_name": "Cashmeran", "retention_time": null, "retention_index": 1493.7, "precursor_mz": 206.16634, "collision_energy": "70eV", "peaks_json": [[70.07769, 170150.0], [77.03856, 1814540.0], [78.04641, 413217.0], [79.05422, 2463108.0], [80.05756, 249871.0], [81.06988, 663347.0], [83.08551, 238097.0], [84.09337, 225824.0], [85.10115, 161900.0], [91.05421, 7705850.0], [92.06203, 1968605.0], [93.06989, 2507284.0], [94.04132, 326314.0], [95.04913, 199492.0], [95.08551, 937654.0], [103.05418, 669563.0], [104.06202, 179308.0], [105.06986, 3613553.0], [106.0732, 378333.0], [107.08548, 6483648.0], [108.08884, 651942.0], [109.10114, 393313.0], [115.05418, 1158181.0], [116.06197, 294714.0], [117.06979, 1187358.0], [118.07759, 164341.0], [119.08548, 3174180.0], [120.08889, 528152.0], [121.06472, 409900.0], [121.10109, 6190964.0], [122.10445, 722073.0], [123.11676, 721114.0], [128.06195, 428537.0], [129.06979, 475669.0], [131.08548, 1541663.0], [132.08893, 221793.0], [133.1011, 2382331.0], [134.1044, 390642.0], [135.08037, 4377674.0], [136.0881, 605487.0], [143.08545, 340766.0], [145.10106, 1379968.0], [146.10443, 204896.0], [147.08032, 610711.0], [147.11671, 1546571.0], [148.12001, 258105.0], [149.09595, 2865356.0], [150.09921, 564037.0], [158.10886, 369370.0], [159.11668, 452141.0], [161.09596, 778786.0], [163.11159, 11112222.0], [164.11935, 2366166.0], [165.06966, 168622.0], [173.13232, 3378604.0], [174.13567, 474777.0], [175.11157, 288224.0], [176.11932, 621004.0], [177.12717, 1444692.0], [178.13046, 248007.0], [188.15579, 251143.0], [191.14282, 15899966.0], [192.14613, 2258648.0], [206.16634, 8855552.0], [207.16969, 1397502.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H24O", "inchikey": "IKTHMQYJOWTSJO-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03825": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "89.0382": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "105.06944": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.0537": "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7", "116.06147": "Theoretical m/z 116.0626, Mass diff 0.001 (0 ppm), Formula C9H8", "117.06932": "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9", "127.05358": "Theoretical m/z 127.054775, Mass diff 0.001 (0 ppm), Formula C10H7", "128.06143": "Theoretical m/z 128.062044, Mass diff 0.001 (4.8 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False", "129.06923": "Theoretical m/z 129.069869, Mass diff 0.001 (4.95 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True", "131.08493": "Theoretical m/z 131.085519, Mass diff 0.001 (4.49 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True", "139.05356": "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7", "141.06921": "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9", "143.08485": "Theoretical m/z 143.085519, Mass diff 0.001 (4.68 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-3H]+, Rule of HR True", "145.10048": "Theoretical m/z 145.101169, Mass diff 0.001 (4.75 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-H]+, Rule of HR True", "153.06911": "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9", "155.08473": "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11", "165.06906": "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9", "169.10028": "Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13", "171.11597": "Theoretical m/z 171.11682, Mass diff 0.001 (4.97 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)C)C(C)C, Annotation [C13H20-5H]+, Rule of HR True", "183.07951": "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O", "229.15759": "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C, Annotation [C16H22O-H]+, Rule of HR True", "244.181": "Theoretical m/z 244.18216, Mass diff 0.001 (4.75 ppm), SMILES O=C(C=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C)C, Annotation [C17H24O]+, Rule of HR False"}, "num_peaks": "42", "compound_name": "Celestolide", "retention_time": null, "retention_index": 1696.1, "precursor_mz": 244.181, "collision_energy": "70eV", "peaks_json": [[77.03825, 487857.0], [89.0382, 408829.0], [92.04346, 2593039.0], [93.05132, 721312.0], [105.06944, 463424.0], [115.0537, 2575111.0], [116.06147, 573321.0], [117.06932, 422612.0], [127.05358, 424168.0], [128.06143, 4033858.0], [129.06923, 2929392.0], [130.0771, 715921.0], [131.08493, 4207516.0], [132.08827, 369849.0], [139.05356, 404717.0], [141.06921, 2785824.0], [142.07701, 941978.0], [143.08485, 1608290.0], [145.10048, 1209648.0], [152.06128, 963460.0], [153.06911, 1078484.0], [154.07686, 546139.0], [155.08473, 1824512.0], [156.09254, 1000989.0], [157.10036, 733773.0], [159.11603, 558837.0], [165.06906, 672748.0], [169.10028, 444928.0], [171.11597, 1266821.0], [173.09522, 14969032.0], [174.09854, 1937450.0], [183.07951, 456970.0], [185.09515, 1292289.0], [186.09839, 403025.0], [187.14717, 1664976.0], [188.1185, 500689.0], [201.12636, 703110.0], [229.15759, 32605792.0], [230.16087, 5736290.0], [231.16425, 465113.0], [244.181, 14749756.0], [245.1843, 2726308.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H24O", "inchikey": "VDBHOHJWUDKDRW-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03824": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "85.1008": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "105.06943": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05372": "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7", "117.06934": "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9", "128.06145": "Theoretical m/z 128.062044, Mass diff 0.001 (4.64 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-6H]+, Rule of HR False", "129.06924": "Theoretical m/z 129.069869, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-5H]+, Rule of HR True", "131.08496": "Theoretical m/z 131.085519, Mass diff 0.001 (4.27 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-3H]+, Rule of HR True", "141.0692": "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9", "143.08487": "Theoretical m/z 143.086075, Mass diff 0.001 (0 ppm), Formula C11H11", "145.10046": "Theoretical m/z 145.101725, Mass diff 0.001 (0 ppm), Formula C11H13", "153.06911": "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9", "155.08473": "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11", "165.06908": "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9", "169.10034": "Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13", "173.09523": "Theoretical m/z 173.096094, Mass diff 0.001 (4.99 ppm), SMILES O=C(C1=CC=C(C=C1C)C(C)C)C, Annotation [C12H16O-3H]+, Rule of HR True", "183.07959": "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O", "185.13156": "Theoretical m/z 185.13247, Mass diff 0.001 (4.92 ppm), SMILES C1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C14H20-3H]+, Rule of HR True", "213.12642": "Theoretical m/z 213.127389, Mass diff 0.001 (4.55 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C15H20O-3H]+, Rule of HR True", "229.15759": "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C, Annotation [C16H22O-H]+, Rule of HR True", "244.18102": "Theoretical m/z 244.18216, Mass diff 0.001 (4.67 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C)C, Annotation [C17H24O]+, Rule of HR False"}, "num_peaks": "40", "compound_name": "Phantolide", "retention_time": null, "retention_index": 1737.4, "precursor_mz": 244.18102, "collision_energy": "70eV", "peaks_json": [[77.03824, 493780.0], [85.1008, 485174.0], [105.06943, 427565.0], [115.05372, 2553329.0], [116.05708, 461186.0], [117.06934, 467016.0], [128.06145, 3449773.0], [129.06924, 2017716.0], [130.07712, 442873.0], [131.08496, 2028725.0], [141.0692, 4002902.0], [142.07703, 2241288.0], [143.08487, 1778939.0], [145.10046, 4907542.0], [146.10382, 537103.0], [152.06128, 1044922.0], [153.06911, 1659380.0], [154.0769, 746722.0], [155.08473, 2249678.0], [156.09254, 2443185.0], [157.10037, 1574717.0], [159.11601, 942428.0], [165.06908, 507713.0], [169.10034, 646589.0], [170.10811, 1173260.0], [171.11592, 2856790.0], [172.11928, 467540.0], [173.09523, 2638499.0], [183.07959, 466453.0], [185.13156, 2708116.0], [186.13939, 1443984.0], [187.14716, 7484051.0], [188.1505, 1086975.0], [199.1107, 577317.0], [213.12642, 599437.0], [229.15759, 41551280.0], [230.16087, 7240607.0], [231.16425, 575325.0], [244.18102, 5408562.0], [245.18433, 1000284.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H28N2O3", "inchikey": "NWUWYYSKZYIQAE-WMCAAGNKSA-N", "inchi": "", "smiles": "CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.08071": "Theoretical m/z 72.080772, Mass diff 0 (-0.87 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04637": "Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "91.0542": "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True", "98.05999": "Theoretical m/z 98.060037, Mass diff 0 (0.48 ppm), SMILES O=C(N)CC(C)C, Annotation [C5H11NO-3H]+, Rule of HR True", "102.04639": "Theoretical m/z 102.046398, Mass diff 0 (0.08 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-4H]+, Rule of HR False", "103.05418": "Theoretical m/z 103.054223, Mass diff 0 (0.42 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-3H]+, Rule of HR True", "104.062": "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-2H]+, Rule of HR False", "105.06986": "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-H]+, Rule of HR True", "114.12772": "Theoretical m/z 114.128275, Mass diff 0 (0 ppm), Formula C7H16N", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "115.08656": "Theoretical m/z 115.086589, Mass diff 0 (0.26 ppm), SMILES O=C(N)C(N)C(C)C, Annotation [C5H12N2O-H]+, Rule of HR True", "116.07054": "Theoretical m/z 116.070606, Mass diff 0 (0.57 ppm), SMILES O=C(OC(C)C)NC, Annotation [C5H11NO2-H]+, Rule of HR True", "117.06978": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08544": "Theoretical m/z 119.085529, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1C)CC, Annotation [C9H12-H]+, Rule of HR True", "120.08067": "Theoretical m/z 120.080776, Mass diff 0 (0.88 ppm), SMILES NCC1=CC=C(C=C1)C, Annotation [C8H11N-H]+, Rule of HR True", "133.0885": "Theoretical m/z 133.088599, Mass diff 0 (0.74 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-2H]+, Rule of HR False", "134.09628": "Theoretical m/z 134.096424, Mass diff 0 (1.07 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-H]+, Rule of HR True", "143.08145": "Theoretical m/z 143.081501, Mass diff 0 (0.35 ppm), SMILES O=CNC(C(=O)N)C(C)C, Annotation [C6H12N2O2-H]+, Rule of HR True", "144.06541": "Theoretical m/z 144.065525, Mass diff 0 (0.8 ppm), SMILES O=CCNC(=O)OC(C)C, Annotation [C6H11NO3-H]+, Rule of HR True", "146.05992": "Theoretical m/z 146.060037, Mass diff 0 (0.8 ppm), SMILES O=CNCC1=CC=C(C=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True", "158.11748": "Theoretical m/z 158.117557, Mass diff 0 (0.49 ppm), SMILES O=C(OC(C)C)NCC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True", "160.07556": "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO", "174.09129": "Theoretical m/z 174.091333, Mass diff 0 (0.25 ppm), SMILES O=C(NC(C1=CC=C(C=C1)C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True", "202.12248": "Theoretical m/z 202.122644, Mass diff 0 (0.81 ppm), SMILES O=C(NCC1=CC=C(C=C1)C)CC(C)C, Annotation [C13H19NO-3H]+, Rule of HR True"}, "num_peaks": "32", "compound_name": "Iprovalicarb isomer 2", "retention_time": null, "retention_index": 2205.1, "precursor_mz": 320.98029, "collision_energy": "70eV", "peaks_json": [[72.08071, 11868869.0], [77.03853, 1384129.0], [78.04637, 624744.0], [91.0542, 11784661.0], [92.05756, 1162426.0], [93.06988, 2126123.0], [98.05999, 22769174.0], [99.06335, 1399915.0], [102.04639, 635115.0], [103.05418, 957635.0], [104.062, 932450.0], [105.06986, 634005.0], [114.12772, 1442795.0], [115.05423, 4802169.0], [115.08656, 682317.0], [116.07054, 51045976.0], [117.06978, 12261972.0], [118.065, 4640996.0], [119.08544, 27047296.0], [120.08067, 7064958.0], [133.0885, 693784.0], [134.09628, 52546120.0], [135.09959, 5411112.0], [143.08145, 1350994.0], [144.06541, 815234.0], [146.05992, 2377373.0], [158.11748, 5129462.0], [159.12079, 704241.0], [160.07556, 715896.0], [174.09129, 1568845.0], [202.12248, 1563146.0], [217.14607, 609247.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H13NO2", "inchikey": "VXPLXMJHHKHSOA-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)OC(=O)NC1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "91.04164": "Theoretical m/z 91.041647, Mass diff 0 (0.08 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "92.04947": "Theoretical m/z 92.049472, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True", "93.05727": "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "118.06502": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "120.08067": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "179.09396": "Theoretical m/z 179.094086, Mass diff 0 (0.71 ppm), SMILES O=C(OC(C)C)NC1=CC=CC=C1, Annotation [C10H13NO2]+, Rule of HR False"}, "num_peaks": "14", "compound_name": "Propham", "retention_time": null, "retention_index": 1428.8, "precursor_mz": 179.09396, "collision_energy": "70eV", "peaks_json": [[77.03853, 3191042.0], [91.04164, 3699709.0], [92.04947, 7294446.0], [93.05727, 74019688.0], [94.06057, 5254457.0], [103.05417, 871798.0], [118.06502, 1548241.0], [119.03653, 2632696.0], [120.08067, 20807214.0], [121.08402, 1775723.0], [137.04703, 45162664.0], [138.05034, 3788916.0], [179.09396, 20385250.0], [180.09726, 2280362.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO3", "inchikey": "ISRUGXGCCGIOQO-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)OC1=CC=CC=C1OC(=O)NC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"81.03347": "Theoretical m/z 81.03404, Mass diff 0 (0 ppm), Formula C5H5O", "109.0285": "Theoretical m/z 109.028408, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2-H]+, Rule of HR True", "110.03617": "Theoretical m/z 110.036233, Mass diff 0 (0.57 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2]+, Rule of HR False", "137.02325": "Theoretical m/z 137.023319, Mass diff 0 (0.5 ppm), SMILES O=COC1=CC=CC=C1(O), Annotation [C7H6O3-H]+, Rule of HR True", "152.08307": "Theoretical m/z 152.083176, Mass diff 0 (0.7 ppm), SMILES OC1=CC=CC=C1(OC(C)C), Annotation [C9H12O2]+, Rule of HR False"}, "num_peaks": "7", "compound_name": "Propoxur", "retention_time": null, "retention_index": 1588.6, "precursor_mz": 166.07762, "collision_energy": "70eV", "peaks_json": [[81.03347, 8632450.0], [82.04128, 6604554.0], [109.0285, 3433710.0], [110.03617, 159188736.0], [111.03939, 10433191.0], [137.02325, 2063426.0], [152.08307, 18518418.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H18ClN3O4", "inchikey": "HZRSNVGNWUDEFX-UHFFFAOYSA-N", "inchi": "", "smiles": "COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.02292": "Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04639": "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "104.04942": "Theoretical m/z 104.049478, Mass diff 0 (0.56 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "110.99956": "Theoretical m/z 110.999607, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True", "132.0443": "Theoretical m/z 132.044397, Mass diff 0 (0.73 ppm), SMILES N=COCC=1C=CC=CC=1, Annotation [C8H9NO-3H]+, Rule of HR True", "139.00566": "Theoretical m/z 139.005746, Mass diff 0 (0.62 ppm), SMILES NNC1=CC=C(C=C1)Cl, Annotation [C6H7ClN2-3H]+, Rule of HR True", "164.0705": "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES O=C(OC)NC1=CC=CC=C1C, Annotation [C9H11NO2-H]+, Rule of HR True", "179.01315": "Theoretical m/z 179.013241, Mass diff 0 (0.51 ppm), SMILES OCC=CNC1=CC=C(C=C1)Cl, Annotation [C9H10ClNO-4H]+, Rule of HR False", "193.01633": "Theoretical m/z 193.016315, Mass diff 0 (0.08 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O-H]+, Rule of HR True", "194.02409": "Theoretical m/z 194.02414, Mass diff 0 (0.26 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O]+, Rule of HR False", "283.06314": "Theoretical m/z 283.063282, Mass diff 0 (0.5 ppm), SMILES N2=C(OCC=1C=CC=CC=1)C=CN2C3=CC=C(C=C3)Cl, Annotation [C16H13ClN2O-H]+, Rule of HR True", "325.06119": "Theoretical m/z 325.061255, Mass diff 0 (0.2 ppm), SMILES O=CNC1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl, Annotation [C17H14ClN3O2-2H]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyraclostrobin", "retention_time": null, "retention_index": 2964.2, "precursor_mz": 387.39896, "collision_energy": "70eV", "peaks_json": [[75.02292, 1941698.0], [77.03854, 4987618.0], [78.04639, 2294508.0], [104.04942, 8688712.0], [110.99956, 2409817.0], [132.0443, 121840808.0], [133.04761, 10962368.0], [139.00566, 4016833.0], [141.0027, 1310691.0], [164.0705, 29023748.0], [165.07382, 2566806.0], [179.01315, 2678780.0], [193.01633, 1553056.0], [194.02409, 2333844.0], [283.06314, 3281990.0], [325.06119, 2427058.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16ClNOS", "inchikey": "QHTQREMOGMZHJV-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.04432": "Theoretical m/z 72.044388, Mass diff 0 (-0.94 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True", "75.0229": "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "89.03851": "Theoretical m/z 89.038575, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True", "90.04636": "Theoretical m/z 90.046401, Mass diff 0 (0.45 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False", "98.9996": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "100.0756": "Theoretical m/z 100.075687, Mass diff 0 (0.87 ppm), SMILES O=CN(CC)CC, Annotation [C5H11NO-H]+, Rule of HR True", "118.03201": "Theoretical m/z 118.032108, Mass diff 0 (0.83 ppm), SMILES O=C(N(C)CC)S, Annotation [C4H9NOS-H]+, Rule of HR True", "121.01055": "Theoretical m/z 121.010644, Mass diff 0 (0.78 ppm), SMILES C1=CC=C(C=C1)CS, Annotation [C7H8S-3H]+, Rule of HR True", "125.01517": "Theoretical m/z 125.015255, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True", "128.10683": "Theoretical m/z 128.107539, Mass diff 0 (0 ppm), Formula C7H14NO", "132.04765": "Theoretical m/z 132.047763, Mass diff 0 (0.86 ppm), SMILES O=C(N(CC)CC)S, Annotation [C5H11NOS-H]+, Rule of HR True", "154.97153": "Theoretical m/z 154.972224, Mass diff 0 (0 ppm), Formula C7H4ClS", "156.98723": "Theoretical m/z 156.987323, Mass diff 0 (0.6 ppm), SMILES C=1C=C(C=CC=1CS)Cl, Annotation [C7H7ClS-H]+, Rule of HR True", "224.08353": "Theoretical m/z 224.084217, Mass diff 0 (0 ppm), Formula C12H15ClNO", "257.06329": "Theoretical m/z 257.063569, Mass diff 0 (1.08 ppm), SMILES O=C(N(CC)CC)SCC1=CC=C(C=C1)Cl, Annotation [C12H16ClNOS]+, Rule of HR False"}, "num_peaks": "27", "compound_name": "Thiobencarb", "retention_time": null, "retention_index": 1957.0, "precursor_mz": 257.06329, "collision_energy": "70eV", "peaks_json": [[72.04432, 73205752.0], [73.04769, 3413076.0], [75.0229, 1266409.0], [77.03851, 1672189.0], [89.03851, 19931046.0], [90.04636, 3807648.0], [98.9996, 5474148.0], [100.0756, 123469712.0], [100.99657, 1714767.0], [101.07893, 6874236.0], [118.03201, 6661496.0], [119.03987, 3721500.0], [121.01055, 2928270.0], [125.01517, 52294492.0], [126.01849, 3946427.0], [127.01216, 16472240.0], [128.01553, 1312243.0], [128.10683, 1240688.0], [132.04765, 10170105.0], [154.97153, 2821956.0], [156.98723, 2067905.0], [224.08353, 10110482.0], [225.08673, 1490780.0], [226.08052, 3106454.0], [257.06329, 16551845.0], [258.0669, 2108335.0], [259.06039, 5927956.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2", "inchikey": "QBSJMKIUCUGGNG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)C1=CC=CC=C1OC(=O)NC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03852": "Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "91.05419": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.062": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06985": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "103.05416": "Theoretical m/z 103.054223, Mass diff 0 (0.62 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True", "105.06984": "Theoretical m/z 105.069873, Mass diff 0 (0.32 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True", "107.04909": "Theoretical m/z 107.049141, Mass diff 0 (-0.48 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04918": "Theoretical m/z 119.049142, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-3H]+, Rule of HR True", "121.06469": "Theoretical m/z 121.064792, Mass diff 0 (0.84 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True", "136.08818": "Theoretical m/z 136.088273, Mass diff 0 (0.68 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O]+, Rule of HR False"}, "num_peaks": "14", "compound_name": "Isoprocarb", "retention_time": null, "retention_index": 1511.8, "precursor_mz": 162.06744, "collision_energy": "70eV", "peaks_json": [[77.03852, 9143531.0], [91.05419, 24827492.0], [92.062, 4600860.0], [93.06985, 17958384.0], [94.0732, 1529453.0], [103.05416, 8619170.0], [105.06984, 1514840.0], [107.04909, 3656625.0], [115.05416, 2657342.0], [119.04918, 1839874.0], [121.06469, 151073376.0], [122.06792, 12611880.0], [136.08818, 39089756.0], [137.09149, 3776690.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10Cl2N2O2", "inchikey": "XKJMBINCVNINCA-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"67.05417": "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7", "69.06981": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07766": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.08546": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "72.98389": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "73.02837": "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2", "74.01502": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02289": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.0385": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04636": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "79.05416": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "81.06984": "Theoretical m/z 81.069878, Mass diff 0 (-0.46 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.07763": "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10", "82.94488": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "83.08545": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "85.02834": "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2", "85.97913": "Theoretical m/z 85.979752, Mass diff 0 (0 ppm), Formula C3HClN", "86.03617": "Theoretical m/z 86.036779, Mass diff 0 (0 ppm), Formula C4H6O2", "87.04398": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "88.0181": "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03379": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "92.06197": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06986": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04907": "Theoretical m/z 95.049141, Mass diff 0 (-0.75 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "95.08546": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.98391": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "97.97918": "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN", "99.04396": "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2", "104.06193": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06981": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.94486": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "108.05691": "Theoretical m/z 108.057515, Mass diff 0 (0 ppm), Formula C7H8O", "108.98388": "Theoretical m/z 108.983957, Mass diff 0 (0.7 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "109.97909": "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN", "111.04388": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "121.06468": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.99477": "Theoretical m/z 123.994851, Mass diff 0 (0.66 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00257": "Theoretical m/z 125.002676, Mass diff 0 (0.85 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False", "125.05957": "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2", "126.06738": "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2", "128.04922": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "132.9605": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "133.06468": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.08025": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "138.99435": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "139.07532": "Theoretical m/z 139.075905, Mass diff 0 (0 ppm), Formula C8H11O2", "144.96045": "Theoretical m/z 144.960636, Mass diff 0 (1.28 ppm), SMILES C=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True", "151.07526": "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2", "152.99748": "Theoretical m/z 152.997595, Mass diff 0 (0.75 ppm), SMILES O=CNC=1C=CC=C(C=1)Cl, Annotation [C7H6ClNO-2H]+, Rule of HR False", "158.96364": "Theoretical m/z 158.963706, Mass diff 0 (0.41 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-2H]+, Rule of HR False", "159.97142": "Theoretical m/z 159.971531, Mass diff 0 (0.69 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "160.9792": "Theoretical m/z 160.979356, Mass diff 0 (0.97 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N]+, Rule of HR False", "172.96663": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "173.95067": "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO", "187.96631": "Theoretical m/z 187.966449, Mass diff 0 (0.74 ppm), SMILES O=CNC=1C=CC(=C(C=1)Cl)Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True", "201.94553": "Theoretical m/z 201.946259, Mass diff 0 (0 ppm), Formula C7H2Cl2NO2", "248.0112": "Theoretical m/z 248.011384, Mass diff 0 (0.74 ppm), SMILES O=C(NC=1C=CC(=C(C=1)Cl)Cl)N(OC)C, Annotation [C9H10Cl2N2O2]+, Rule of HR False"}, "num_peaks": "138", "compound_name": "Linuron", "retention_time": null, "retention_index": 1954.1, "precursor_mz": 248.0112, "collision_energy": "70eV", "peaks_json": [[67.05417, 189052.0], [69.06981, 1240120.0], [70.07766, 472556.0], [71.08546, 867766.0], [71.97602, 54988.0], [72.98389, 290716.0], [73.02837, 56834.0], [74.01502, 207832.0], [75.02289, 209830.0], [77.0385, 66458.0], [78.04636, 66653.0], [79.05416, 71431.0], [81.06984, 147216.0], [82.07763, 224874.0], [82.94488, 105125.0], [83.08545, 1032009.0], [83.97602, 78155.0], [84.09332, 495011.0], [84.94197, 156830.0], [85.02834, 156884.0], [85.1011, 1634558.0], [85.97913, 61350.0], [86.03617, 62897.0], [86.10443, 188860.0], [86.98087, 39777.0], [87.01026, 102690.0], [87.04398, 112733.0], [88.0181, 218420.0], [89.03851, 431111.0], [90.03379, 463111.0], [92.06197, 30446.0], [93.06986, 83654.0], [95.04907, 33709.0], [95.08546, 276620.0], [95.97601, 35391.0], [96.98391, 518511.0], [97.10112, 505605.0], [97.97918, 64038.0], [98.03616, 172516.0], [98.10895, 87779.0], [98.98093, 337883.0], [99.04396, 342515.0], [99.11674, 167453.0], [99.97617, 44418.0], [100.99657, 51879.0], [101.07896, 221400.0], [104.06193, 63731.0], [105.06981, 36720.0], [106.94486, 142348.0], [108.05691, 78288.0], [108.98388, 528696.0], [109.10111, 97604.0], [109.97909, 109826.0], [110.10892, 120370.0], [110.98087, 181604.0], [111.04388, 40591.0], [111.11673, 567806.0], [111.97617, 36877.0], [112.12454, 133143.0], [113.13232, 189833.0], [114.13578, 35052.0], [121.06468, 62875.0], [123.11668, 48574.0], [123.99477, 1637774.0], [124.12463, 100262.0], [125.00257, 2042900.0], [125.05957, 46273.0], [125.13237, 220033.0], [125.99178, 708136.0], [126.06738, 163630.0], [127.01214, 665113.0], [127.14799, 228601.0], [128.04922, 34146.0], [128.06187, 72299.0], [129.0697, 91141.0], [132.9605, 1732847.0], [133.01334, 765757.0], [133.06468, 34283.0], [133.96379, 91411.0], [134.9575, 1076363.0], [135.08025, 48109.0], [135.96094, 42345.0], [136.95456, 132100.0], [137.02319, 45013.0], [138.99435, 31935.0], [139.07532, 39313.0], [139.148, 30899.0], [141.01446, 56617.0], [141.06972, 42165.0], [144.96045, 81236.0], [145.06467, 72377.0], [146.95749, 45674.0], [147.08028, 40447.0], [151.07526, 78408.0], [152.99748, 82484.0], [153.06972, 81551.0], [158.96364, 510054.0], [159.97142, 2886702.0], [160.9792, 930459.0], [161.96841, 1782710.0], [162.97624, 397446.0], [163.07523, 48965.0], [163.1481, 49726.0], [163.96542, 353824.0], [172.96663, 364088.0], [173.95067, 69137.0], [174.96368, 176685.0], [182.02394, 219299.0], [183.01305, 29099.0], [186.95848, 1299606.0], [187.96631, 313718.0], [188.95548, 857536.0], [189.96332, 186926.0], [190.95245, 137352.0], [191.9604, 47830.0], [195.08029, 44992.0], [197.09592, 34790.0], [198.95735, 92614.0], [199.99004, 68767.0], [200.10416, 41752.0], [201.94553, 67186.0], [202.95348, 33251.0], [209.08081, 61783.0], [221.08427, 44558.0], [223.03563, 36818.0], [239.00398, 30737.0], [248.0112, 2075778.0], [249.01437, 81828.0], [250.00818, 1307328.0], [251.0116, 74515.0], [252.00517, 181091.0], [252.98311, 32483.0], [258.0669, 57263.0], [282.05035, 44010.0], [283.048, 46646.0], [301.01404, 30635.0], [305.02228, 45764.0], [447.34622, 81413.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11BrN2O2", "inchikey": "WLFDQEVORAMCIM-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=O)NC1=CC=C(C=C1)Br)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"69.06982": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07767": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.08547": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "74.01505": "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.0229": "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "76.03071": "Theoretical m/z 76.030753, Mass diff 0 (0.56 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False", "81.06985": "Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "88.01812": "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N", "90.03382": "Theoretical m/z 90.033822, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True", "91.04161": "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "92.06197": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06985": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04128": "Theoretical m/z 94.041313, Mass diff 0 (-0.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "104.06197": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.93333": "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br", "120.05692": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "142.949": "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br", "154.94893": "Theoretical m/z 154.949085, Mass diff 0 (1 ppm), SMILES C1=CC=C(C=C1)Br, Annotation [C6H5Br-H]+, Rule of HR True", "169.95987": "Theoretical m/z 169.95998, Mass diff 0 (0.65 ppm), SMILES NC1=CC=C(C=C1)Br, Annotation [C6H6BrN-H]+, Rule of HR True", "182.95514": "Theoretical m/z 182.955785, Mass diff 0 (0 ppm), Formula C6H4BrN2", "183.97568": "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN", "197.95477": "Theoretical m/z 197.954898, Mass diff 0 (0.65 ppm), SMILES O=CNC1=CC=C(C=C1)Br, Annotation [C7H6BrNO-H]+, Rule of HR True", "208.97055": "Theoretical m/z 208.971435, Mass diff 0 (0 ppm), Formula C8H6BrN2", "257.99976": "Theoretical m/z 257.999848, Mass diff 0 (0.34 ppm), SMILES O=C(NC1=CC=C(C=C1)Br)N(OC)C, Annotation [C9H11BrN2O2]+, Rule of HR False"}, "num_peaks": "57", "compound_name": "Metobromuron", "retention_time": null, "retention_index": 1843.9, "precursor_mz": 257.99976, "collision_energy": "70eV", "peaks_json": [[69.06982, 79294.0], [70.07767, 70474.0], [71.08547, 67846.0], [74.01505, 127625.0], [75.0229, 397199.0], [76.03071, 324682.0], [81.06985, 62803.0], [85.10112, 274891.0], [88.01812, 73402.0], [90.03382, 1740254.0], [91.04161, 4286118.0], [92.06197, 486809.0], [93.06985, 63603.0], [94.04128, 80858.0], [97.10116, 81181.0], [104.06197, 69168.0], [115.05416, 62621.0], [116.93333, 568369.0], [118.07758, 54780.0], [118.9313, 597649.0], [119.03649, 267143.0], [120.05692, 55021.0], [141.01453, 54888.0], [142.949, 1321804.0], [143.95229, 77689.0], [144.94694, 1331059.0], [145.95021, 64352.0], [147.08029, 182728.0], [148.06293, 247504.0], [154.94893, 381076.0], [156.94696, 395936.0], [168.95209, 1030472.0], [169.95987, 5315114.0], [170.95, 1887914.0], [171.95775, 5272697.0], [172.96568, 835619.0], [182.95514, 466989.0], [183.97568, 89754.0], [184.95309, 459024.0], [185.09596, 63130.0], [185.97357, 66438.0], [196.94698, 2048888.0], [197.04176, 67757.0], [197.95477, 626413.0], [198.0499, 67957.0], [198.94492, 2122378.0], [199.95273, 628910.0], [205.12239, 53628.0], [208.97055, 62176.0], [209.97867, 148722.0], [210.96874, 63647.0], [211.97658, 172472.0], [227.97127, 58107.0], [257.99976, 4258880.0], [259.00308, 400973.0], [259.99765, 4177426.0], [261.00098, 416740.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11ClN2O2", "inchikey": "LKJPSUCKSLORMF-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=O)NC1=CC=C(C=C1)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01505": "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02291": "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04639": "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "85.02834": "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2", "88.01814": "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03381": "Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True", "91.05419": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "98.99955": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "105.06986": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.04129": "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O", "110.99953": "Theoretical m/z 110.999607, Mass diff 0 (0.69 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08548": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.05692": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "121.0647": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.9948": "Theoretical m/z 123.995402, Mass diff 0 (0 ppm), Formula C6H3ClN", "125.00259": "Theoretical m/z 125.002676, Mass diff 0 (0.69 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False", "126.01041": "Theoretical m/z 126.010502, Mass diff 0 (0.73 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-H]+, Rule of HR True", "127.01817": "Theoretical m/z 127.018327, Mass diff 0 (1.23 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN]+, Rule of HR False", "131.04906": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "139.0056": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "154.00523": "Theoretical m/z 154.00542, Mass diff 0 (1.24 ppm), SMILES O=CNC1=CC=C(C=C1)Cl, Annotation [C7H6ClNO-H]+, Rule of HR True", "166.08978": "Theoretical m/z 166.086804, Mass diff -0.004 (0 ppm), Formula C9H12NO2", "214.05022": "Theoretical m/z 214.050355, Mass diff 0 (0.63 ppm), SMILES O=C(NC1=CC=C(C=C1)Cl)N(OC)C, Annotation [C9H11ClN2O2]+, Rule of HR False"}, "num_peaks": "56", "compound_name": "Monolinuron", "retention_time": null, "retention_index": 1705.3, "precursor_mz": 214.05022, "collision_energy": "70eV", "peaks_json": [[72.98392, 1035007.0], [74.01505, 319609.0], [75.02291, 1404798.0], [77.03853, 210505.0], [78.04639, 238004.0], [84.09333, 236042.0], [85.02834, 211390.0], [85.10113, 185716.0], [86.10447, 117583.0], [88.01814, 125884.0], [89.03851, 216801.0], [90.03381, 3218316.0], [91.05419, 882804.0], [92.05753, 333877.0], [98.03618, 128731.0], [98.99955, 5853586.0], [99.11677, 275919.0], [100.00285, 437425.0], [100.99663, 1904012.0], [105.06986, 525917.0], [106.04129, 307629.0], [110.99953, 579574.0], [112.99657, 293482.0], [117.06979, 236643.0], [118.07758, 192884.0], [119.08548, 622656.0], [120.05692, 214442.0], [121.0647, 522914.0], [123.9948, 113051.0], [125.00259, 2180260.0], [126.01041, 9824004.0], [127.01817, 2145518.0], [128.00742, 3227433.0], [128.06189, 130867.0], [129.01514, 530830.0], [131.04906, 328051.0], [139.0056, 513746.0], [141.01454, 149823.0], [146.07253, 306212.0], [148.08371, 477787.0], [152.99745, 2812478.0], [154.00523, 986662.0], [154.99452, 877413.0], [156.00223, 293103.0], [161.09598, 216120.0], [166.02911, 175700.0], [166.08978, 210617.0], [175.07523, 149037.0], [191.10644, 357922.0], [214.05022, 6243574.0], [215.05338, 622235.0], [216.04733, 1995569.0], [217.05081, 186795.0], [219.13779, 556278.0], [232.21826, 191915.0], [234.16132, 103293.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H18N4O2", "inchikey": "YFGYUFNIOHWBOB-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"69.05725": "Theoretical m/z 69.057303, Mass diff 0 (0.77 ppm), SMILES NC(=CC)C, Annotation [C4H9N-2H]+, Rule of HR False", "69.06982": "Theoretical m/z 69.069873, Mass diff 0 (0.77 ppm), SMILES C(=C(C)C)C, Annotation [C5H10-H]+, Rule of HR True", "72.04431": "Theoretical m/z 72.044388, Mass diff 0 (-1.08 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True", "83.02392": "Theoretical m/z 83.024538, Mass diff 0 (0 ppm), Formula C3H3N2O", "96.04431": "Theoretical m/z 96.044389, Mass diff 0 (0.82 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True", "109.07597": "Theoretical m/z 109.076025, Mass diff 0 (0.5 ppm), SMILES N=1C=NC(=C(C=1)C)C, Annotation [C6H8N2+H]+, Rule of HR True", "110.05997": "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO", "123.05514": "Theoretical m/z 123.055286, Mass diff 0 (1.19 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True", "124.0756": "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO", "125.07084": "Theoretical m/z 125.070936, Mass diff 0 (0.77 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O+H]+, Rule of HR True", "137.07085": "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O", "150.10249": "Theoretical m/z 150.102573, Mass diff 0 (0.55 ppm), SMILES N1=CC(=C(N=C1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "152.08171": "Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True", "165.08975": "Theoretical m/z 165.089667, Mass diff 0 (0.5 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-2H]+, Rule of HR False", "166.09738": "Theoretical m/z 166.097492, Mass diff 0 (0.67 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True", "238.1422": "Theoretical m/z 238.142426, Mass diff 0 (0.95 ppm), SMILES O=C(OC1=NC(=NC(=C1C)C)N(C)C)N(C)C, Annotation [C11H18N4O2]+, Rule of HR False"}, "num_peaks": "20", "compound_name": "Pirimicarb", "retention_time": null, "retention_index": 1829.6, "precursor_mz": 238.1422, "collision_energy": "70eV", "peaks_json": [[69.05725, 3213044.0], [69.06982, 3115614.0], [72.04431, 21660028.0], [83.02392, 2352151.0], [96.04431, 6457074.0], [109.07597, 6503936.0], [110.05997, 8320439.0], [123.05514, 7939756.0], [124.0756, 2217595.0], [125.07084, 2386296.0], [137.07085, 11306251.0], [138.07864, 9143825.0], [150.10249, 2854735.0], [152.08171, 4916438.0], [165.08975, 2687388.0], [166.09738, 194250800.0], [167.10057, 19252846.0], [193.0845, 5387972.0], [238.1422, 29782884.0], [239.14543, 3816677.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H23NO3", "inchikey": "CJPQIRJHIZUAQP-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "91.05426": "Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "103.05426": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06994": "Theoretical m/z 105.069873, Mass diff 0 (0.63 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "117.05731": "Theoretical m/z 117.057301, Mass diff 0 (0.08 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False", "118.0651": "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "120.08077": "Theoretical m/z 120.080776, Mass diff 0 (0.05 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-H]+, Rule of HR True", "121.10119": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "132.08078": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.08859": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "146.09651": "Theoretical m/z 146.096429, Mass diff 0 (0.55 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True", "147.10436": "Theoretical m/z 147.104254, Mass diff 0 (0.72 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-2H]+, Rule of HR False", "148.11203": "Theoretical m/z 148.112079, Mass diff 0 (0.33 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-H]+, Rule of HR True", "162.12775": "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N", "174.09148": "Theoretical m/z 174.091333, Mass diff 0 (0.85 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True", "176.10707": "Theoretical m/z 176.106983, Mass diff 0 (0.5 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-H]+, Rule of HR True", "202.08633": "Theoretical m/z 202.086252, Mass diff 0 (0.39 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-3H]+, Rule of HR True", "204.10211": "Theoretical m/z 204.101902, Mass diff 0 (1.02 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-H]+, Rule of HR True", "206.11768": "Theoretical m/z 206.117557, Mass diff 0 (0.6 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2-H]+, Rule of HR True", "207.12549": "Theoretical m/z 207.125382, Mass diff 0 (0.52 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2]+, Rule of HR False", "234.11256": "Theoretical m/z 234.112476, Mass diff 0 (0.36 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C(=O)OC)C, Annotation [C13H17NO3-H]+, Rule of HR True", "266.15402": "Theoretical m/z 266.153949, Mass diff 0 (0.27 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)CC2=CC=CC=C2, Annotation [C18H21NO-H]+, Rule of HR True", "325.16748": "Theoretical m/z 325.167237, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C(N(C(=O)CC1=CC=CC=C1)C=2C(=CC=CC=2C)C)C, Annotation [C20H23NO3]+, Rule of HR False"}, "num_peaks": "33", "compound_name": "Benalaxyl", "retention_time": null, "retention_index": 2388.6, "precursor_mz": 325.16748, "collision_energy": "70eV", "peaks_json": [[77.0386, 4873046.0], [79.05426, 6871117.0], [91.05426, 53594916.0], [92.05759, 4553482.0], [103.05426, 2745110.0], [105.06994, 7109329.0], [117.05731, 13558197.0], [118.0651, 8048281.0], [120.08077, 2906964.0], [121.10119, 7816492.0], [132.08078, 14732305.0], [133.08859, 6282428.0], [146.09651, 11727684.0], [147.10436, 8219070.0], [148.11203, 242091696.0], [149.11537, 26461248.0], [162.12775, 5650417.0], [174.09148, 12331762.0], [176.10707, 61905332.0], [177.11034, 7250766.0], [202.08633, 12635361.0], [204.10211, 29720764.0], [205.10539, 3782631.0], [206.11768, 51674160.0], [207.12549, 27718816.0], [208.12889, 3976375.0], [234.11256, 24516968.0], [235.11583, 3156373.0], [239.13057, 2606493.0], [266.15402, 25079834.0], [267.15729, 5023788.0], [293.14099, 8124682.0], [325.16748, 2926786.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H18ClNO5", "inchikey": "BZMIHNKNQJJVRO-UHFFFAOYSA-N", "inchi": "", "smiles": "CCON=C(C1=C(C=CC(=C1OC)Cl)OC)OC(=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.0229": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "112.97878": "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO", "115.03894": "Theoretical m/z 115.039519, Mass diff 0 (0 ppm), Formula C5H7O3", "126.06742": "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2", "126.98189": "Theoretical m/z 126.979811, Mass diff -0.003 (0 ppm), Formula C2H4ClO4", "140.97365": "Theoretical m/z 140.974332, Mass diff 0 (0 ppm), Formula C6H2ClO2", "142.00543": "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO", "142.97075": "Theoretical m/z 142.968853, Mass diff -0.002 (0 ppm), Formula C9Cl", "143.08543": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "149.02327": "Theoretical m/z 149.023869, Mass diff 0 (0 ppm), Formula C8H5O3", "154.00532": "Theoretical m/z 154.005966, Mass diff 0 (0 ppm), Formula C7H5ClNO", "154.98924": "Theoretical m/z 154.989435, Mass diff 0 (1.26 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-3H]+, Rule of HR True", "155.06024": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "155.99707": "Theoretical m/z 155.99726, Mass diff 0 (1.22 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-2H]+, Rule of HR False", "156.98637": "Theoretical m/z 156.984503, Mass diff -0.002 (0 ppm), Formula C10H2Cl", "169.00502": "Theoretical m/z 169.005632, Mass diff 0 (0 ppm), Formula C8H6ClO2", "170.00023": "Theoretical m/z 170.000881, Mass diff 0 (0 ppm), Formula C7H5ClNO2", "179.00096": "Theoretical m/z 178.998048, Mass diff -0.003 (0 ppm), Formula C8H3O5", "183.99214": "Theoretical m/z 183.994915, Mass diff 0.002 (0 ppm), Formula C14O", "196.98486": "Theoretical m/z 196.987484, Mass diff 0.002 (0 ppm), Formula C11HO4", "197.02367": "Theoretical m/z 197.02381, Mass diff 0 (0.71 ppm), SMILES N=CC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO2-2H]+, Rule of HR False", "197.99528": "Theoretical m/z 197.995796, Mass diff 0 (0 ppm), Formula C8H5ClNO3", "199.01553": "Theoretical m/z 199.015649, Mass diff 0 (0.6 ppm), SMILES OCC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H11ClO3-3H]+, Rule of HR True", "201.01256": "Theoretical m/z 201.010717, Mass diff -0.002 (0 ppm), Formula C12H6ClO", "213.01862": "Theoretical m/z 213.018729, Mass diff 0 (0.51 ppm), SMILES N=C(O)C1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO3-2H]+, Rule of HR False", "291.12601": "Theoretical m/z 291.123249, Mass diff -0.003 (0 ppm), Formula C16H19O5"}, "num_peaks": "35", "compound_name": "Benzoximate", "retention_time": null, "retention_index": 1925.6, "precursor_mz": 344.98682, "collision_energy": "70eV", "peaks_json": [[75.0229, 105276.0], [77.03854, 115672.0], [112.97878, 243911.0], [115.03894, 86385.0], [125.98657, 190933.0], [126.06742, 185089.0], [126.98189, 107607.0], [127.98357, 108224.0], [140.97365, 843914.0], [142.00543, 145901.0], [142.97075, 359197.0], [143.00711, 114246.0], [143.08543, 133841.0], [149.02327, 106995.0], [154.00532, 92075.0], [154.98924, 199219.0], [155.06024, 224072.0], [155.99707, 227109.0], [156.98637, 84265.0], [169.00502, 198272.0], [170.00023, 296423.0], [179.00096, 473982.0], [183.99214, 2800772.0], [184.99551, 323424.0], [185.98914, 841734.0], [194.99594, 192031.0], [196.98486, 184802.0], [197.02367, 117201.0], [197.99528, 174846.0], [199.01553, 8251376.0], [200.01884, 840337.0], [201.01256, 2591049.0], [202.01592, 292766.0], [213.01862, 160831.0], [291.12601, 97188.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H12Cl2N2O", "inchikey": "WYEMLYFITZORAB-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.01814": "Theoretical m/z 76.018174, Mass diff 0 (0.45 ppm), SMILES N=1C=CC=CC=1, Annotation [C5H5N-3H]+, Rule of HR True", "84.98389": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "87.02291": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "94.02873": "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO", "95.08548": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "111.99476": "Theoretical m/z 111.994854, Mass diff 0 (0.84 ppm), SMILES N1=CC=CC=C1Cl, Annotation [C5H4ClN-H]+, Rule of HR True", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "130.00532": "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO", "139.05418": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "139.98964": "Theoretical m/z 139.989765, Mass diff 0 (0.89 ppm), SMILES O=CC=1C=CC=NC=1Cl, Annotation [C6H4ClNO-H]+, Rule of HR True", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "164.04933": "Theoretical m/z 164.050024, Mass diff 0 (0 ppm), Formula C12H6N", "166.06508": "Theoretical m/z 166.065118, Mass diff 0 (0.23 ppm), SMILES NC1=CC=CC=C1C2=CC=CC=C2, Annotation [C12H11N-3H]+, Rule of HR True", "201.03388": "Theoretical m/z 201.033972, Mass diff 0 (0.46 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-2H]+, Rule of HR False", "202.0417": "Theoretical m/z 202.041797, Mass diff 0 (0.48 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-H]+, Rule of HR True", "204.03365": "Theoretical m/z 204.03468, Mass diff 0 (0 ppm), Formula C9H12Cl2N", "230.03665": "Theoretical m/z 230.036716, Mass diff 0 (0.29 ppm), SMILES O=CNC2=CC=CC=C2(C1=CC=C(C=C1)Cl), Annotation [C13H10ClNO-H]+, Rule of HR True", "271.08636": "Theoretical m/z 271.086603, Mass diff 0 (0.89 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=CC=C1))C3=CN=CC=C3, Annotation [C18H14N2O-3H]+, Rule of HR True", "305.04742": "Theoretical m/z 305.048166, Mass diff 0 (0 ppm), Formula C18H10ClN2O", "307.06305": "Theoretical m/z 307.063282, Mass diff 0 (0.75 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C3=CN=CC=C3, Annotation [C18H13ClN2O-H]+, Rule of HR True", "325.02911": "Theoretical m/z 325.029929, Mass diff 0 (0 ppm), Formula C18H11Cl2N2", "342.03207": "Theoretical m/z 342.032105, Mass diff 0 (0.1 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C=3C=CC=NC=3Cl, Annotation [C18H12Cl2N2O]+, Rule of HR False"}, "num_peaks": "46", "compound_name": "Boscalid", "retention_time": null, "retention_index": 2830.2, "precursor_mz": 342.03207, "collision_energy": "70eV", "peaks_json": [[76.01814, 10582415.0], [84.98389, 1935522.0], [87.02291, 1737018.0], [94.02873, 7383369.0], [95.08548, 1824911.0], [111.11678, 1579215.0], [111.99476, 41749140.0], [112.99812, 5925957.0], [113.99184, 16379348.0], [114.04636, 1426646.0], [115.05416, 1645781.0], [130.00532, 1967671.0], [138.04636, 2105353.0], [139.05418, 12504047.0], [139.98964, 132083136.0], [140.04935, 7393068.0], [140.99293, 8896231.0], [141.98671, 40299688.0], [142.99008, 1800805.0], [150.04628, 1338520.0], [152.06192, 1795807.0], [164.04933, 1773901.0], [166.06508, 15334133.0], [167.07283, 19326010.0], [168.07613, 2184450.0], [201.03388, 4933660.0], [202.0417, 3153368.0], [203.03085, 2278382.0], [204.03365, 14039655.0], [205.0369, 1603450.0], [206.03064, 4100392.0], [230.03665, 10106663.0], [231.03989, 1716098.0], [232.03372, 2693833.0], [271.08636, 2378171.0], [305.04742, 1524045.0], [307.06305, 18464352.0], [308.06641, 3455549.0], [309.06009, 5247268.0], [325.02911, 5033886.0], [327.02606, 2646276.0], [342.03207, 60513996.0], [343.03546, 12110831.0], [344.02899, 39416760.0], [345.03244, 6461329.0], [346.02585, 4806558.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H18ClF3N2O6", "inchikey": "JEDYYFXHPAIBGR-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)(C(=O)OCC=C)OC(=O)C1=C(C=CC(=C1)N2C(=O)C=C(N(C2=O)C)C(F)(F)F)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"82.02869": "Theoretical m/z 82.028741, Mass diff 0 (0.62 ppm), SMILES O=CC=CNC, Annotation [C4H7NO-3H]+, Rule of HR True", "123.99475": "Theoretical m/z 123.994851, Mass diff 0 (0.82 ppm), SMILES NC=1C=CC(=CC=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.99178": "Theoretical m/z 125.992208, Mass diff 0 (0 ppm), Formula C3H3ClF2N", "179.98451": "Theoretical m/z 179.984689, Mass diff 0 (1 ppm), SMILES O=CNC=1C=CC(=C(C=O)C=1)Cl, Annotation [C8H6ClNO2-3H]+, Rule of HR True", "181.98148": "Theoretical m/z 181.982037, Mass diff 0 (0 ppm), Formula C5H3ClF2NO2", "196.98735": "Theoretical m/z 196.987418, Mass diff 0 (0.34 ppm), SMILES O=CNC=1C=CC(=C(C=1)C(=O)O)Cl, Annotation [C8H6ClNO3-2H]+, Rule of HR False", "331.00891": "Theoretical m/z 331.009174, Mass diff 0 (0.8 ppm), SMILES O=CC=1C=C(C=CC=1Cl)N2C(=O)C=C(N(C2(=O))C)C(F)(F)F, Annotation [C13H8ClF3N2O3-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Butafenacil", "retention_time": null, "retention_index": 2741.7, "precursor_mz": 474.08041, "collision_energy": "70eV", "peaks_json": [[82.02869, 5575546.0], [123.99475, 22355568.0], [125.99178, 7112878.0], [179.98451, 107604368.0], [180.98781, 9480369.0], [181.98148, 34751428.0], [182.98496, 3204502.0], [196.98735, 4067410.0], [331.00891, 290431168.0], [332.0123, 40438952.0], [333.00571, 93260048.0], [334.00922, 12213344.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17ClN4", "inchikey": "HZJKXKUJVSEEFU-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"67.05419": "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7", "75.02291": "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "82.03995": "Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True", "89.03854": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "99.02285": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03854": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "102.04636": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05416": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "113.03848": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "114.03379": "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06197": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "122.99952": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.0152": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "128.04938": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "129.06972": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "137.0152": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "140.04936": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05716": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "141.06975": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.08548": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "144.09331": "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12", "149.01529": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "150.01045": "Theoretical m/z 150.010502, Mass diff 0 (0.34 ppm), SMILES N#CCC1=CC=C(C=C1)Cl, Annotation [C8H6ClN-H]+, Rule of HR True", "151.03084": "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl", "155.06024": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "164.026": "Theoretical m/z 164.026157, Mass diff 0 (0.96 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)C, Annotation [C9H8ClN-H]+, Rule of HR True", "170.09631": "Theoretical m/z 170.096429, Mass diff 0 (0.7 ppm), SMILES N#CC(C1=CC=CC=C1)CCCC, Annotation [C12H15N-3H]+, Rule of HR True", "178.04178": "Theoretical m/z 178.041797, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True", "179.06207": "Theoretical m/z 179.062204, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1CCCCC)Cl, Annotation [C11H15Cl-3H]+, Rule of HR True", "184.11198": "Theoretical m/z 184.112069, Mass diff 0 (0.49 ppm), SMILES N#CC(C1=CC=CC=C1)(C)CCCC, Annotation [C13H17N-3H]+, Rule of HR True", "192.03215": "Theoretical m/z 192.032297, Mass diff 0 (0.76 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CNN, Annotation [C9H10ClN3-3H]+, Rule of HR True", "206.07307": "Theoretical m/z 206.073108, Mass diff 0 (0.19 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CCCC, Annotation [C12H14ClN-H]+, Rule of HR True", "218.04797": "Theoretical m/z 218.047952, Mass diff 0 (0.08 ppm), SMILES N=1C=NN(C=1)CC(C2=CC=C(C=C2)Cl)C, Annotation [C11H12ClN3-3H]+, Rule of HR True", "245.05876": "Theoretical m/z 245.058857, Mass diff 0 (0.39 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)CN2N=CN=C2, Annotation [C12H11ClN4-H]+, Rule of HR True", "288.11359": "Theoretical m/z 288.113618, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(CN2N=CN=C2)CCCC, Annotation [C15H17ClN4]+, Rule of HR False"}, "num_peaks": "70", "compound_name": "Myclobutanil", "retention_time": null, "retention_index": 2197.7, "precursor_mz": 288.11359, "collision_energy": "70eV", "peaks_json": [[67.05419, 896719.0], [75.02291, 1496786.0], [77.03853, 1199480.0], [82.03995, 7425222.0], [83.04775, 2551516.0], [89.03854, 1458188.0], [99.02285, 666513.0], [101.03854, 1466477.0], [102.04636, 3579008.0], [103.05416, 706009.0], [113.03848, 679938.0], [114.03379, 2628585.0], [115.05418, 4653828.0], [116.06197, 1639095.0], [117.06979, 896293.0], [122.99952, 2473776.0], [125.0152, 17011812.0], [126.01853, 1658755.0], [127.01221, 6991392.0], [128.04938, 10842621.0], [129.06972, 4488846.0], [130.07759, 670450.0], [136.00742, 1260442.0], [137.0152, 10490652.0], [138.01851, 1556720.0], [139.01221, 3999783.0], [140.04936, 2353825.0], [141.05716, 1052932.0], [141.06975, 1604814.0], [142.07767, 1093221.0], [143.08548, 4351266.0], [144.09331, 3838116.0], [149.01529, 1210166.0], [150.01045, 32701960.0], [151.03084, 5259864.0], [152.03859, 30460868.0], [153.04193, 3772260.0], [154.03566, 6962086.0], [155.06024, 1359284.0], [163.01825, 8436625.0], [164.026, 9636127.0], [165.01537, 3981659.0], [165.02953, 1337405.0], [166.02313, 3174668.0], [167.07288, 728301.0], [170.09631, 1366988.0], [171.10411, 3145556.0], [176.03871, 3654913.0], [177.03401, 1250622.0], [178.04178, 3141150.0], [179.02441, 64768152.0], [179.06207, 19659202.0], [180.0277, 7309216.0], [181.02135, 21176028.0], [181.05907, 6404916.0], [182.02467, 2366087.0], [182.06247, 814643.0], [184.11198, 2804486.0], [191.04959, 689840.0], [192.03215, 852731.0], [206.07307, 7049906.0], [207.07628, 809241.0], [208.06995, 2040189.0], [218.04797, 708456.0], [219.08092, 2120840.0], [220.08389, 665818.0], [245.05876, 13485711.0], [246.06206, 1734494.0], [247.05577, 4295750.0], [288.11359, 1245660.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H18N2O4", "inchikey": "UWVQIROCRJWDKL-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"69.06982": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "77.03852": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04638": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "79.05419": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "89.03854": "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True", "90.04642": "Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05418": "Theoretical m/z 91.054226, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True", "93.06982": "Theoretical m/z 93.069876, Mass diff 0 (0.6 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8+H]+, Rule of HR True", "102.04633": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05415": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.062": "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-2H]+, Rule of HR False", "105.06986": "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "111.04408": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06985": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.0651": "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "128.06192": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.0697": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "130.06508": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.07288": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", "132.08066": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "134.09628": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "135.08022": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "145.07588": "Theoretical m/z 145.076018, Mass diff 0 (0.95 ppm), SMILES C1=CC(=C(NNC)C(=C1)C)C, Annotation [C9H14N2-5H]+, Rule of HR True", "146.05986": "Theoretical m/z 146.060037, Mass diff 0 (1.21 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-3H]+, Rule of HR True", "147.06786": "Theoretical m/z 147.067862, Mass diff 0 (0.01 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-2H]+, Rule of HR False", "148.07556": "Theoretical m/z 148.075687, Mass diff 0 (0.86 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-H]+, Rule of HR True", "159.09158": "Theoretical m/z 159.091674, Mass diff 0 (0.59 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-5H]+, Rule of HR True", "160.07562": "Theoretical m/z 160.075693, Mass diff 0 (0.45 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True", "161.10715": "Theoretical m/z 161.107324, Mass diff 0 (1.08 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-3H]+, Rule of HR True", "162.05467": "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2", "163.09906": "Theoretical m/z 163.099168, Mass diff 0 (0.66 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO]+, Rule of HR False", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "166.06506": "Theoretical m/z 166.062994, Mass diff -0.003 (0 ppm), Formula C9H10O3", "167.07286": "Theoretical m/z 167.070819, Mass diff -0.003 (0 ppm), Formula C9H11O3", "168.08078": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "180.08075": "Theoretical m/z 180.08078, Mass diff 0 (-0.17 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.08859": "Theoretical m/z 181.086469, Mass diff -0.003 (0 ppm), Formula C10H13O3", "182.07265": "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O", "184.07555": "Theoretical m/z 184.076239, Mass diff 0 (0 ppm), Formula C12H10NO", "192.10182": "Theoretical m/z 192.101902, Mass diff 0 (0.43 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True", "210.06743": "Theoretical m/z 210.06808, Mass diff 0 (0 ppm), Formula C14H10O2", "211.07071": "Theoretical m/z 211.071882, Mass diff 0.001 (0 ppm), Formula C9H11N2O4", "233.09195": "Theoretical m/z 233.092075, Mass diff 0 (0.54 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)N2C(=O)OCC2, Annotation [C12H14N2O3-H]+, Rule of HR True", "278.12595": "Theoretical m/z 278.126099, Mass diff 0 (0.54 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC=2C)C, Annotation [C14H18N2O4]+, Rule of HR False"}, "num_peaks": "53", "compound_name": "Oxadixyl", "retention_time": null, "retention_index": 2295.7, "precursor_mz": 278.12595, "collision_energy": "70eV", "peaks_json": [[69.06982, 351653.0], [77.03852, 4395674.0], [78.04638, 1645440.0], [79.05419, 2422068.0], [89.03854, 1823832.0], [90.04642, 1289737.0], [91.05418, 14251144.0], [92.0575, 2244859.0], [93.06982, 1761888.0], [102.04633, 1016028.0], [103.05415, 4273132.0], [104.062, 1304268.0], [105.06986, 10250152.0], [106.07317, 2086755.0], [111.04408, 445252.0], [115.05416, 1310980.0], [117.06985, 3663466.0], [118.0651, 7673890.0], [120.05232, 11488664.0], [128.06192, 483083.0], [129.0697, 681267.0], [130.06508, 2327286.0], [131.07288, 4059158.0], [132.08066, 32581854.0], [133.08403, 5657732.0], [134.09628, 2352150.0], [135.08022, 392767.0], [145.07588, 2189940.0], [146.05986, 1978777.0], [147.06786, 936646.0], [148.07556, 600683.0], [159.09158, 750467.0], [160.07562, 474930.0], [161.10715, 505403.0], [162.05467, 443254.0], [163.09906, 9484442.0], [164.10254, 2538291.0], [165.06981, 371812.0], [166.06506, 332760.0], [167.07286, 821481.0], [168.08078, 660283.0], [180.08075, 414341.0], [181.08859, 1479163.0], [182.07265, 1471012.0], [184.07555, 357407.0], [192.10182, 375980.0], [206.10471, 492709.0], [209.01163, 349743.0], [210.06743, 354992.0], [211.07071, 2587974.0], [228.09721, 797010.0], [233.09195, 6278266.0], [278.12595, 393616.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H16F3NO4", "inchikey": "IBSNKSODLGJUMQ-SDNWHVSQSA-N", "inchi": "", "smiles": "COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "76.03074": "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04638": "Theoretical m/z 78.046403, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "89.03854": "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True", "90.04641": "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05421": "Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True", "102.04636": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06986": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.0412": "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O", "119.0491": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "126.0149": "Theoretical m/z 126.014978, Mass diff 0 (0.62 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-3H]+, Rule of HR True", "127.02271": "Theoretical m/z 127.022803, Mass diff 0 (0.73 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-2H]+, Rule of HR False", "128.06195": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.03339": "Theoretical m/z 129.03404, Mass diff 0 (0 ppm), Formula C9H5O", "130.04129": "Theoretical m/z 130.041317, Mass diff 0 (0.21 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-4H]+, Rule of HR False", "131.04907": "Theoretical m/z 131.049142, Mass diff 0 (0.55 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-3H]+, Rule of HR True", "133.06468": "Theoretical m/z 133.064792, Mass diff 0 (0.84 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-H]+, Rule of HR True", "143.04915": "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O", "144.02556": "Theoretical m/z 144.025547, Mass diff 0 (0.09 ppm), SMILES FC(F)C1=NC(O)=CC=C1, Annotation [C6H5F2NO-H]+, Rule of HR True", "145.06473": "Theoretical m/z 145.064798, Mass diff 0 (0.47 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True", "146.07242": "Theoretical m/z 146.072623, Mass diff 0 (1.39 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-2H]+, Rule of HR False", "147.02885": "Theoretical m/z 147.029038, Mass diff 0 (1.28 ppm), SMILES FC(F)(F)C1=NC=CC=C1, Annotation [C6H4F3N]+, Rule of HR False", "147.08023": "Theoretical m/z 147.080448, Mass diff 0 (1.48 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True", "157.02832": "Theoretical m/z 157.028954, Mass diff 0 (0 ppm), Formula C10H5O2", "158.03619": "Theoretical m/z 158.036236, Mass diff 0 (0.29 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-4H]+, Rule of HR False", "161.05965": "Theoretical m/z 161.059711, Mass diff 0 (0.38 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-H]+, Rule of HR True", "173.05965": "Theoretical m/z 173.059701, Mass diff 0 (0.3 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2-3H]+, Rule of HR True", "177.09091": "Theoretical m/z 177.091001, Mass diff 0 (0.52 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2+H]+, Rule of HR True", "189.05454": "Theoretical m/z 189.05462, Mass diff 0 (0.42 ppm), SMILES O=C(O)C(=COC)C1=CC=CC=C1C, Annotation [C11H12O3-3H]+, Rule of HR True", "204.07812": "Theoretical m/z 204.078101, Mass diff 0 (0.09 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-2H]+, Rule of HR False", "205.08597": "Theoretical m/z 205.085926, Mass diff 0 (0.22 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-H]+, Rule of HR True", "234.05487": "Theoretical m/z 234.055503, Mass diff 0 (0 ppm), Formula C15H8NO2", "247.06032": "Theoretical m/z 247.058204, Mass diff -0.003 (0 ppm), Formula C11H10F3O3", "256.05676": "Theoretical m/z 256.057395, Mass diff 0 (0 ppm), Formula C15H8F2NO", "266.08096": "Theoretical m/z 266.08117, Mass diff 0 (0.79 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=CC=CC=2, Annotation [C16H15NO3-3H]+, Rule of HR True", "275.05502": "Theoretical m/z 275.055248, Mass diff 0 (0.83 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=C))=CC=C2, Annotation [C15H12F3NO-4H]+, Rule of HR False", "292.05771": "Theoretical m/z 292.057977, Mass diff 0 (0.91 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=CO))=CC=C2, Annotation [C15H12F3NO2-3H]+, Rule of HR True", "303.05005": "Theoretical m/z 303.050152, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-4H]+, Rule of HR False", "306.07373": "Theoretical m/z 306.073627, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-H]+, Rule of HR True", "316.07794": "Theoretical m/z 316.077966, Mass diff 0 (0.08 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)F, Annotation [C17H15F2NO3-3H]+, Rule of HR True", "320.0527": "Theoretical m/z 320.052911, Mass diff 0 (0.66 ppm), SMILES O=CC(=CO)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO3-3H]+, Rule of HR True"}, "num_peaks": "61", "compound_name": "Picoxystrobin", "retention_time": null, "retention_index": 2105.4, "precursor_mz": 367.1023, "collision_energy": "70eV", "peaks_json": [[75.02293, 2328129.0], [76.03074, 1954791.0], [77.03854, 8824547.0], [78.04638, 1738751.0], [89.03854, 6480594.0], [90.04641, 3818367.0], [91.05421, 10647436.0], [93.02094, 1731268.0], [102.04636, 15287196.0], [103.05417, 35887928.0], [104.05753, 4204220.0], [105.06986, 1991948.0], [114.04632, 2434117.0], [115.05418, 42630112.0], [116.05752, 7919551.0], [117.06979, 30539000.0], [118.0412, 9786528.0], [119.0491, 3110811.0], [126.0149, 2903567.0], [127.02271, 3746808.0], [128.06195, 5983250.0], [129.03339, 18719600.0], [130.04129, 8340270.0], [131.04907, 26983126.0], [132.05238, 3784774.0], [133.06468, 2632403.0], [135.02893, 2636268.0], [143.04915, 2207225.0], [144.02556, 2735227.0], [145.06473, 159753008.0], [146.06805, 21593294.0], [146.07242, 40491364.0], [147.02885, 3221252.0], [147.07585, 5120249.0], [147.08023, 8429315.0], [157.02832, 9271239.0], [158.03619, 2903189.0], [161.05965, 10743549.0], [172.0518, 20046408.0], [173.05965, 37334512.0], [174.063, 5367039.0], [177.09091, 3116538.0], [189.05454, 24535516.0], [190.05778, 3239694.0], [204.07812, 28421564.0], [205.08597, 7240550.0], [234.05487, 5081226.0], [247.06032, 2987748.0], [248.06845, 2100836.0], [256.05676, 4694080.0], [266.08096, 2706251.0], [275.05502, 8534991.0], [276.06357, 5683552.0], [292.05771, 3766784.0], [303.05005, 65795372.0], [304.05344, 10952092.0], [306.07373, 1680585.0], [316.07794, 1735931.0], [320.0527, 3215687.0], [335.07614, 78578832.0], [336.07941, 13873252.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H30O5", "inchikey": "FIPWRIJSWJWJAI-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0385": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05417": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "89.05964": "Theoretical m/z 89.059703, Mass diff 0 (0.71 ppm), SMILES O(C)CCOC, Annotation [C4H10O2-H]+, Rule of HR True", "91.05417": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06982": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "103.05413": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06981": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04906": "Theoretical m/z 107.049141, Mass diff 0 (-0.76 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05411": "Theoretical m/z 115.054229, Mass diff 0 (1.03 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-5H]+, Rule of HR True", "117.06977": "Theoretical m/z 117.069879, Mass diff 0 (0.93 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-3H]+, Rule of HR True", "119.08542": "Theoretical m/z 119.085529, Mass diff 0 (0.92 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-H]+, Rule of HR True", "129.06972": "Theoretical m/z 129.069869, Mass diff 0 (1.16 ppm), SMILES C1=CC=C(C(=C1)C)CCC, Annotation [C10H14-5H]+, Rule of HR True", "131.04904": "Theoretical m/z 131.049148, Mass diff 0 (0.82 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-5H]+, Rule of HR True", "133.06465": "Theoretical m/z 133.064798, Mass diff 0 (1.11 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-3H]+, Rule of HR True", "135.04388": "Theoretical m/z 135.044056, Mass diff 0 (1.3 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2-H]+, Rule of HR True", "135.08026": "Theoretical m/z 135.080448, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-H]+, Rule of HR True", "136.05176": "Theoretical m/z 136.051881, Mass diff 0 (0.89 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2]+, Rule of HR False", "145.0647": "Theoretical m/z 145.064788, Mass diff 0 (0.61 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-5H]+, Rule of HR True", "146.07248": "Theoretical m/z 146.072613, Mass diff 0 (0.91 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-4H]+, Rule of HR False", "147.08028": "Theoretical m/z 147.080438, Mass diff 0 (1.07 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-3H]+, Rule of HR True", "148.05167": "Theoretical m/z 148.051876, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-4H]+, Rule of HR False", "149.05957": "Theoretical m/z 149.059701, Mass diff 0 (0.88 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-3H]+, Rule of HR True", "161.05957": "Theoretical m/z 161.059707, Mass diff 0 (0.85 ppm), SMILES OC1=CC=C(C(=C1)CO)CCC, Annotation [C10H14O2-5H]+, Rule of HR True", "162.06734": "Theoretical m/z 162.067526, Mass diff 0 (1.15 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2-2H]+, Rule of HR False", "163.03882": "Theoretical m/z 163.038965, Mass diff 0 (0.89 ppm), SMILES OCC1=CC=2OCOC=2(C=C1C), Annotation [C9H10O3-3H]+, Rule of HR True", "164.08301": "Theoretical m/z 164.083176, Mass diff 0 (1.01 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2]+, Rule of HR False", "165.09085": "Theoretical m/z 165.091001, Mass diff 0 (0.92 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2+H]+, Rule of HR True", "175.07539": "Theoretical m/z 175.075362, Mass diff 0 (0.16 ppm), SMILES OCC1=CC(OC)=CC=C1CCC, Annotation [C11H16O2-5H]+, Rule of HR True", "176.08305": "Theoretical m/z 176.083182, Mass diff 0 (0.75 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-2H]+, Rule of HR False", "177.09068": "Theoretical m/z 177.091007, Mass diff 0 (1.85 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-H]+, Rule of HR True", "191.07005": "Theoretical m/z 191.070266, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=CC=1(O))CCC)COC, Annotation [C11H16O3-5H]+, Rule of HR True", "193.0858": "Theoretical m/z 193.085926, Mass diff 0 (0.65 ppm), SMILES OCC1=CC=2OCOC=2(C=C1CCC), Annotation [C11H14O3-H]+, Rule of HR True"}, "num_peaks": "37", "compound_name": "Piperonyl butoxide", "retention_time": null, "retention_index": 2431.9, "precursor_mz": 338.20828, "collision_energy": "70eV", "peaks_json": [[77.0385, 8634896.0], [79.05417, 4426060.0], [89.05964, 11234726.0], [91.05417, 25703498.0], [93.06982, 3703829.0], [103.05413, 8160772.0], [105.06981, 4193728.0], [107.04906, 6274033.0], [115.05411, 6119153.0], [117.06977, 20361802.0], [118.07756, 34006672.0], [119.08542, 42684624.0], [120.08876, 4007436.0], [129.06972, 5998646.0], [131.04904, 38356528.0], [132.05238, 4272917.0], [133.06465, 4619666.0], [135.04388, 18947700.0], [135.08026, 4536418.0], [136.05176, 4704696.0], [145.0647, 29094114.0], [146.07248, 32331390.0], [147.08028, 37996860.0], [148.05167, 8523160.0], [149.05957, 69723600.0], [150.0629, 6700390.0], [161.05957, 43727944.0], [162.06734, 8726489.0], [163.03882, 10274819.0], [164.08301, 3430856.0], [165.09085, 3876032.0], [175.07539, 27978174.0], [176.08305, 328996704.0], [177.09068, 92861648.0], [178.09392, 10456736.0], [191.07005, 7864348.0], [193.0858, 17605496.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "inchi": "", "smiles": "CCNC1=NC(=NC(=N1)OC)NC(C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"68.02425": "Theoretical m/z 68.024322, Mass diff 0 (1.05 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True", "69.00823": "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O", "69.06978": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07763": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.06027": "Theoretical m/z 71.060375, Mass diff 0 (1.48 ppm), SMILES N=CNCC, Annotation [C3H8N2-H]+, Rule of HR True", "71.08543": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "82.03989": "Theoretical m/z 82.040522, Mass diff 0 (0 ppm), Formula C3H4N3", "83.06025": "Theoretical m/z 83.060373, Mass diff 0 (1.48 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True", "84.04431": "Theoretical m/z 84.044939, Mass diff 0 (0 ppm), Formula C4H6NO", "85.07592": "Theoretical m/z 85.076023, Mass diff 0 (1.21 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "85.10107": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "86.03476": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "94.00348": "Theoretical m/z 94.004137, Mass diff 0 (0 ppm), Formula C3N3O", "96.05549": "Theoretical m/z 96.05562, Mass diff 0 (1.35 ppm), SMILES N=CN=CNCC, Annotation [C4H9N3-3H]+, Rule of HR True", "97.07593": "Theoretical m/z 97.076021, Mass diff 0 (0.93 ppm), SMILES N=CNC(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True", "97.1011": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "98.03468": "Theoretical m/z 98.03489, Mass diff 0 (2.15 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-3H]+, Rule of HR True", "100.05038": "Theoretical m/z 100.050541, Mass diff 0 (1.6 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "111.05381": "Theoretical m/z 111.055838, Mass diff 0.001 (0 ppm), Formula C5H7N2O", "112.05038": "Theoretical m/z 112.050535, Mass diff 0 (1.38 ppm), SMILES N=1C=NC(=NC=1)OC, Annotation [C4H5N3O+H]+, Rule of HR True", "115.08643": "Theoretical m/z 115.086589, Mass diff 0 (1.39 ppm), SMILES N(=COC)CNCC, Annotation [C5H12N2O-H]+, Rule of HR True", "125.04565": "Theoretical m/z 125.045787, Mass diff 0 (1.1 ppm), SMILES N1=CN=C(N=C1OC)N, Annotation [C4H6N4O-H]+, Rule of HR True", "126.06599": "Theoretical m/z 126.066186, Mass diff 0 (1.56 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True", "128.08162": "Theoretical m/z 128.081836, Mass diff 0 (1.69 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-H]+, Rule of HR True", "136.08676": "Theoretical m/z 136.088815, Mass diff 0.002 (0 ppm), Formula C9H12O", "138.07719": "Theoretical m/z 138.077427, Mass diff 0 (1.71 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5-H]+, Rule of HR True", "139.08504": "Theoretical m/z 139.085252, Mass diff 0 (1.52 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5]+, Rule of HR False", "140.05649": "Theoretical m/z 140.05669, Mass diff 0 (1.43 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O-H]+, Rule of HR True", "142.07219": "Theoretical m/z 142.07234, Mass diff 0 (1.06 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07689": "Theoretical m/z 153.077091, Mass diff 0 (1.31 ppm), SMILES N1=CN=C(N=C1OC)NCC, Annotation [C6H10N4O-H]+, Rule of HR True", "154.07208": "Theoretical m/z 154.07233, Mass diff 0 (1.62 ppm), SMILES N=1C(=NC(=NC=1N)NC)OC, Annotation [C5H9N5O-H]+, Rule of HR True", "167.09265": "Theoretical m/z 167.092731, Mass diff 0 (0.49 ppm), SMILES N=1C=NC(=NC=1OC)NC(C)C, Annotation [C7H12N4O-H]+, Rule of HR True", "168.08786": "Theoretical m/z 168.087986, Mass diff 0 (0.75 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-H]+, Rule of HR True", "178.10844": "Theoretical m/z 178.108713, Mass diff 0 (1.53 ppm), SMILES N1=CN=C(N=C1NC)NC(C)(C)C, Annotation [C8H15N5-3H]+, Rule of HR True", "182.1035": "Theoretical m/z 182.103641, Mass diff 0 (0.78 ppm), SMILES N1=C(N=C(N=C1N)NC(C)C)OC, Annotation [C7H13N5O-H]+, Rule of HR True", "193.1082": "Theoretical m/z 193.108936, Mass diff 0 (0 ppm), Formula C9H13N4O", "194.1035": "Theoretical m/z 194.103631, Mass diff 0 (0.68 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)C)OC, Annotation [C8H15N5O-3H]+, Rule of HR True", "208.1191": "Theoretical m/z 208.119835, Mass diff 0 (0 ppm), Formula C9H14N5O", "210.13466": "Theoretical m/z 210.134937, Mass diff 0 (1.32 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)(C)C)OC, Annotation [C9H17N5O-H]+, Rule of HR True", "225.15813": "Theoretical m/z 225.158417, Mass diff 0 (1.28 ppm), SMILES N1=C(N=C(N=C1NCC)NC(C)(C)C)OC, Annotation [C10H19N5O]+, Rule of HR False"}, "num_peaks": "49", "compound_name": "Terbumeton", "retention_time": null, "retention_index": 1721.0, "precursor_mz": 225.15813, "collision_energy": "70eV", "peaks_json": [[68.02425, 3241046.0], [69.00823, 3203208.0], [69.06978, 3909390.0], [70.07763, 1072539.0], [71.06027, 1689189.0], [71.08543, 2489219.0], [82.03989, 1400733.0], [83.06025, 5056684.0], [84.04431, 3992539.0], [85.07592, 3659791.0], [85.10107, 4592372.0], [86.03476, 1565340.0], [94.00348, 864633.0], [96.05549, 3999113.0], [97.07593, 2157009.0], [97.1011, 2550219.0], [97.55536, 4262068.0], [98.03468, 2477155.0], [100.05038, 5870352.0], [111.05381, 10995317.0], [112.05038, 6452725.0], [115.08643, 2005076.0], [125.04565, 1571803.0], [126.05344, 3163076.0], [126.06599, 13275853.0], [127.06927, 1662572.0], [128.08162, 3016184.0], [136.08676, 3432391.0], [138.07719, 985622.0], [139.08504, 2703774.0], [140.05649, 5166549.0], [141.06429, 13562389.0], [142.07219, 1312876.0], [153.07689, 2262792.0], [154.07208, 45041368.0], [155.07546, 3578896.0], [167.09265, 1983993.0], [168.08786, 16019429.0], [169.09558, 80798384.0], [170.09889, 9169392.0], [178.10844, 885857.0], [182.1035, 1734943.0], [183.11128, 841088.0], [193.1082, 2034351.0], [194.1035, 1309275.0], [208.1191, 2368034.0], [210.13466, 83269656.0], [211.13805, 9524882.0], [225.15813, 7356352.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22O6", "inchikey": "JUVIOZPCNVVQFO-HBGVWJBISA-N", "inchi": "", "smiles": "CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03855": "Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "80.06201": "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.0542": "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True", "94.0777": "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10", "95.08548": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.10114": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "102.04626": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06198": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06984": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07767": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.08549": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "109.10116": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "113.13238": "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17", "115.05415": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.1011": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11671": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "129.06972": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08545": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.10109": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.03607": "Theoretical m/z 134.036231, Mass diff 0 (1.2 ppm), SMILES OC1=CC=CC=2OCCC1=2, Annotation [C8H8O2-2H]+, Rule of HR False", "135.11671": "Theoretical m/z 135.116821, Mass diff 0 (-0.82 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "137.1324": "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17", "147.06545": "Theoretical m/z 147.065734, Mass diff 0 (0 ppm), Formula C6H11O4", "147.11674": "Theoretical m/z 147.116819, Mass diff 0 (0.54 ppm), SMILES C=C(C)CCC=1C=CC=CC=1, Annotation [C11H14+H]+, Rule of HR True", "149.05959": "Theoretical m/z 149.059706, Mass diff 0 (0.78 ppm), SMILES O=CC=1C=CC=2OCCC=2(C=1), Annotation [C9H8O2+H]+, Rule of HR True", "149.13243": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "151.14806": "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19", "161.05957": "Theoretical m/z 161.059711, Mass diff 0 (0.88 ppm), SMILES OC1=CC=CC=2OC(C=C)CC1=2, Annotation [C10H10O2-H]+, Rule of HR True", "161.1324": "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17", "163.14803": "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19", "169.10126": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "173.13254": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.03886": "Theoretical m/z 175.038975, Mass diff 0 (0.66 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-7H]+, Rule of HR True", "175.14809": "Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19", "176.04684": "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-6H]+, Rule of HR False", "177.05456": "Theoretical m/z 177.054626, Mass diff 0 (0.37 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-5H]+, Rule of HR True", "179.17934": "Theoretical m/z 179.179976, Mass diff 0 (0 ppm), Formula C13H23", "191.07013": "Theoretical m/z 191.070276, Mass diff 0 (0.76 ppm), SMILES O(C=1C=C2OCCCC2(=CC=1(OC)))C, Annotation [C11H14O3-3H]+, Rule of HR True", "191.17928": "Theoretical m/z 191.179976, Mass diff 0 (0 ppm), Formula C14H23", "209.01137": "Theoretical m/z 209.008613, Mass diff -0.003 (0 ppm), Formula C9H5O6", "225.04286": "Theoretical m/z 225.039913, Mass diff -0.003 (0 ppm), Formula C10H9O6", "394.1413": "Theoretical m/z 394.141084, Mass diff 0 (0.55 ppm), SMILES O=C3C=5C=CC=1OC(C(=C)C)CC=1C=5(OC4COC2=CC(OC)=C(OC)C=C2C34), Annotation [C23H22O6]+, Rule of HR False"}, "num_peaks": "75", "compound_name": "Rotenone", "retention_time": null, "retention_index": 3213.7, "precursor_mz": 394.1413, "collision_energy": "70eV", "peaks_json": [[77.03855, 333858.0], [80.06201, 174363.0], [81.06986, 689261.0], [91.0542, 248058.0], [93.06988, 428032.0], [94.0777, 521220.0], [95.08548, 2166568.0], [97.10114, 635685.0], [98.10448, 225622.0], [102.04626, 138233.0], [103.05417, 446411.0], [104.06198, 159439.0], [105.06984, 240809.0], [106.07767, 250151.0], [107.08549, 394453.0], [109.10116, 430757.0], [110.10895, 398608.0], [112.12008, 208757.0], [113.13238, 356689.0], [115.05415, 232492.0], [121.1011, 760739.0], [123.11671, 484163.0], [126.13575, 211181.0], [129.06972, 135363.0], [131.08545, 516042.0], [133.10109, 244375.0], [134.03607, 163965.0], [135.11671, 153371.0], [136.12456, 468881.0], [137.1324, 185111.0], [138.1402, 500997.0], [147.06545, 575314.0], [147.11674, 486678.0], [149.05959, 557450.0], [149.13243, 1054182.0], [151.14806, 319378.0], [161.05957, 402959.0], [161.1324, 333876.0], [163.14803, 135078.0], [169.10126, 135197.0], [173.13254, 136599.0], [175.03886, 133182.0], [175.14809, 319855.0], [176.04684, 141719.0], [177.05456, 2532605.0], [179.17934, 261839.0], [181.19492, 267817.0], [184.08824, 134300.0], [191.07013, 7441212.0], [191.17928, 492541.0], [192.07793, 12469603.0], [193.08139, 1272201.0], [207.21068, 141538.0], [208.03099, 189864.0], [209.01137, 347181.0], [209.22642, 201961.0], [210.23418, 133566.0], [217.1951, 134636.0], [225.04286, 219970.0], [233.22633, 181135.0], [235.24205, 258281.0], [249.25755, 153322.0], [259.24197, 188776.0], [266.9989, 167096.0], [267.99851, 144434.0], [334.35998, 139131.0], [341.01746, 175825.0], [355.06952, 158517.0], [371.36783, 165968.0], [373.38281, 207009.0], [394.1413, 2272460.0], [395.1441, 542636.0], [400.98468, 216548.0], [454.45151, 134526.0], [474.51309, 205759.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H14Cl2N2O", "inchikey": "PZBPKYOVPCNPJY-UHFFFAOYSA-N", "inchi": "", "smiles": "C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.0229": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05418": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "102.04635": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "107.04907": "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.98389": "Theoretical m/z 108.983957, Mass diff 0 (0.61 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "109.06478": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "110.99952": "Theoretical m/z 110.999607, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06194": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "121.06469": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.99949": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.01503": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "129.04456": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "129.06973": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "135.08028": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "137.00261": "Theoretical m/z 137.00274, Mass diff 0 (0 ppm), Formula C10HO", "137.01515": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "158.97618": "Theoretical m/z 158.976276, Mass diff 0 (0.6 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "168.06816": "Theoretical m/z 168.068748, Mass diff 0 (0 ppm), Formula C11H8N2", "172.95552": "Theoretical m/z 172.955545, Mass diff 0 (0.14 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True", "176.02592": "Theoretical m/z 176.026702, Mass diff 0 (0 ppm), Formula C10H7ClN", "203.0369": "Theoretical m/z 203.037057, Mass diff 0 (0.77 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-3H]+, Rule of HR True", "205.0527": "Theoretical m/z 205.052707, Mass diff 0 (0.04 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-H]+, Rule of HR True", "215.00235": "Theoretical m/z 215.002491, Mass diff 0 (0.65 ppm), SMILES O(CC=C)CC=1C=CC(=CC=1Cl)Cl, Annotation [C10H10Cl2O-H]+, Rule of HR True", "240.02145": "Theoretical m/z 240.021561, Mass diff 0 (0.46 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC(=CC=2Cl)Cl, Annotation [C11H10Cl2N2]+, Rule of HR False", "242.01862": "Theoretical m/z 242.013944, Mass diff -0.005 (0 ppm), Formula C11H10Cl2NO", "261.07886": "Theoretical m/z 261.078907, Mass diff 0 (0.18 ppm), SMILES N=1C=CN(C=1)CC(OCC=C)C=2C=CC=CC=2Cl, Annotation [C14H15ClN2O-H]+, Rule of HR True"}, "num_peaks": "57", "compound_name": "Enilconazole", "retention_time": null, "retention_index": 2158.3, "precursor_mz": 296.04837, "collision_energy": "70eV", "peaks_json": [[73.02836, 73657.0], [75.0229, 161867.0], [81.06986, 395055.0], [89.03851, 143930.0], [91.05418, 138031.0], [99.0229, 150607.0], [99.04401, 151683.0], [101.05967, 70822.0], [102.04635, 330642.0], [107.04907, 84083.0], [108.98389, 120657.0], [109.06478, 121521.0], [110.99952, 115449.0], [114.0675, 83323.0], [115.05416, 243185.0], [116.06194, 88022.0], [121.06469, 142820.0], [122.99949, 107011.0], [125.01503, 108832.0], [125.05963, 121195.0], [129.04456, 97108.0], [129.06973, 125514.0], [135.08028, 80772.0], [136.00735, 190434.0], [137.00261, 187307.0], [137.01515, 435766.0], [138.9996, 254822.0], [139.01216, 205093.0], [140.04935, 90315.0], [149.02325, 151483.0], [158.97618, 1442028.0], [159.9796, 102208.0], [160.97324, 879113.0], [161.97655, 118529.0], [162.97024, 178419.0], [168.06816, 142765.0], [171.98398, 752238.0], [172.95552, 6895678.0], [173.95883, 996626.0], [173.98106, 456146.0], [174.95252, 4388656.0], [175.95584, 550967.0], [176.02592, 214400.0], [176.94954, 729650.0], [189.00444, 83937.0], [203.0369, 512942.0], [205.0527, 458732.0], [207.04964, 87725.0], [215.00235, 3063703.0], [216.0058, 271659.0], [216.9995, 2029979.0], [218.00275, 209716.0], [218.99651, 393925.0], [225.09052, 149396.0], [240.02145, 234586.0], [242.01862, 119773.0], [261.07886, 181976.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H6N2OS2", "inchikey": "UELITFHSCLAHKR-UHFFFAOYSA-N", "inchi": "", "smiles": "CSC(=O)C1=C2C(=CC=C1)N=NS2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"68.97928": "Theoretical m/z 68.979896, Mass diff 0 (0 ppm), Formula C3HS", "75.0229": "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "80.97931": "Theoretical m/z 80.979896, Mass diff 0 (0 ppm), Formula C4HS", "92.97931": "Theoretical m/z 92.979896, Mass diff 0 (0 ppm), Formula C5HS", "94.99492": "Theoretical m/z 94.995546, Mass diff 0 (0 ppm), Formula C5H3S", "104.97932": "Theoretical m/z 104.979346, Mass diff 0 (0.25 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-5H]+, Rule of HR True", "106.9949": "Theoretical m/z 106.994996, Mass diff 0 (0.9 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-3H]+, Rule of HR True", "121.01053": "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S", "134.98975": "Theoretical m/z 134.989908, Mass diff 0 (1.17 ppm), SMILES O=C(C1=CC=CC=C1)S, Annotation [C7H6OS-3H]+, Rule of HR True", "138.9669": "Theoretical m/z 138.967617, Mass diff 0 (0 ppm), Formula C6H3S2", "149.00546": "Theoretical m/z 149.005563, Mass diff 0 (0.69 ppm), SMILES O=C(C1=CC=CC=C1)SC, Annotation [C8H8OS-3H]+, Rule of HR True", "152.98254": "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2", "166.96188": "Theoretical m/z 166.961984, Mass diff 0 (0.62 ppm), SMILES O=C(C=1C=CC=CC=1S)S, Annotation [C7H6OS2-3H]+, Rule of HR True", "180.97748": "Theoretical m/z 180.97764, Mass diff 0 (0.88 ppm), SMILES O=C(C=1C=CC=CC=1S)SC, Annotation [C8H8OS2-3H]+, Rule of HR True"}, "num_peaks": "35", "compound_name": "Acibenzolar-S-methyl", "retention_time": null, "retention_index": 1900.6, "precursor_mz": 189.06958, "collision_energy": "70eV", "peaks_json": [[68.97928, 1441748.0], [75.0229, 643516.0], [77.03851, 468733.0], [80.97931, 3020607.0], [81.98711, 777270.0], [92.97931, 665013.0], [94.99492, 3446460.0], [104.97932, 519192.0], [105.98711, 770082.0], [106.9949, 11428787.0], [108.00269, 4021920.0], [108.99075, 855865.0], [109.10111, 489586.0], [110.01839, 451700.0], [121.01053, 1777947.0], [134.98975, 13126589.0], [135.9976, 7709681.0], [136.98555, 1188804.0], [137.99333, 451583.0], [138.9669, 7238242.0], [139.97026, 432759.0], [140.96266, 636458.0], [147.08026, 869596.0], [149.00546, 1296694.0], [152.98254, 11104459.0], [153.99037, 2129880.0], [154.97833, 1067059.0], [166.96188, 7186869.0], [167.96518, 649601.0], [168.95763, 673209.0], [180.97748, 35170308.0], [181.98511, 18940586.0], [182.97327, 4613394.0], [183.98112, 1579728.0], [189.06958, 567394.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H24N4O3S", "inchikey": "DSKJPMWIHSOYEA-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"68.02428": "Theoretical m/z 68.024322, Mass diff 0 (0.61 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True", "69.06982": "Theoretical m/z 69.069879, Mass diff 0 (0.85 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True", "71.08547": "Theoretical m/z 71.085529, Mass diff 0 (0.83 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True", "80.04942": "Theoretical m/z 80.049476, Mass diff 0 (0.7 ppm), SMILES NC(=CCC)C, Annotation [C5H11N-5H]+, Rule of HR True", "81.04468": "Theoretical m/z 81.044723, Mass diff 0 (0.53 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-5H]+, Rule of HR True", "82.06505": "Theoretical m/z 82.065125, Mass diff 0 (-0.91 ppm), SMILES C[N+]1=CC=CC1, Annotation [C5H8N]+, Rule of HR True", "92.062": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06986": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "96.04433": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "108.01128": "Theoretical m/z 108.011379, Mass diff 0 (0.92 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", "109.076": "Theoretical m/z 109.076021, Mass diff 0 (0.19 ppm), SMILES N(=CNCC)C(=C)C, Annotation [C6H12N2-3H]+, Rule of HR True", "110.07116": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "120.05544": "Theoretical m/z 120.057515, Mass diff 0.002 (0 ppm), Formula C8H8O", "121.07592": "Theoretical m/z 121.076026, Mass diff 0 (0.88 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-5H]+, Rule of HR True", "122.07112": "Theoretical m/z 122.071273, Mass diff 0 (1.25 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True", "123.09154": "Theoretical m/z 123.091676, Mass diff 0 (1.11 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-3H]+, Rule of HR True", "125.06948": "Theoretical m/z 125.071488, Mass diff 0.001 (0 ppm), Formula C6H9N2O", "136.08684": "Theoretical m/z 136.086918, Mass diff 0 (0.57 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3-H]+, Rule of HR True", "138.10248": "Theoretical m/z 138.102568, Mass diff 0 (0.63 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3+H]+, Rule of HR True", "139.07387": "Theoretical m/z 139.074017, Mass diff 0 (1.06 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-4H]+, Rule of HR False", "140.10689": "Theoretical m/z 140.106983, Mass diff 0 (0.66 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True", "141.0228": "Theoretical m/z 141.023492, Mass diff 0 (0 ppm), Formula C4H5N4S", "142.04329": "Theoretical m/z 142.043893, Mass diff 0 (0 ppm), Formula C5H8N3S", "148.08672": "Theoretical m/z 148.086923, Mass diff 0 (1.37 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True", "149.07094": "Theoretical m/z 149.071488, Mass diff 0 (0 ppm), Formula C8H9N2O", "150.10251": "Theoretical m/z 150.102573, Mass diff 0 (0.42 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "152.08171": "Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1)C)NCC, Annotation [C7H11N3O-H]+, Rule of HR True", "153.02283": "Theoretical m/z 153.023492, Mass diff 0 (0 ppm), Formula C5H5N4S", "164.08185": "Theoretical m/z 164.081842, Mass diff 0 (0.05 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-3H]+, Rule of HR True", "165.10226": "Theoretical m/z 165.102237, Mass diff 0 (0.14 ppm), SMILES OC1=NC=NC(=C1CCCC)C, Annotation [C9H14N2O-H]+, Rule of HR True", "166.09743": "Theoretical m/z 166.097492, Mass diff 0 (0.37 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-H]+, Rule of HR True", "178.09741": "Theoretical m/z 178.097482, Mass diff 0 (0.4 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-3H]+, Rule of HR True", "180.11302": "Theoretical m/z 180.113132, Mass diff 0 (0.62 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-H]+, Rule of HR True", "192.11308": "Theoretical m/z 192.113138, Mass diff 0 (0.3 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NC, Annotation [C10H17N3O-3H]+, Rule of HR True", "192.14941": "Theoretical m/z 192.149524, Mass diff 0 (0.6 ppm), SMILES N1=CC(=C(N=C1NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True", "193.14471": "Theoretical m/z 193.145322, Mass diff 0 (0 ppm), Formula C10H17N4", "203.04837": "Theoretical m/z 203.048486, Mass diff 0 (0.57 ppm), SMILES O=S(=O)(OC(=N)C(=CC)C)N(C)C, Annotation [C7H14N2O3S-3H]+, Rule of HR True", "206.12869": "Theoretical m/z 206.129337, Mass diff 0 (0 ppm), Formula C11H16N3O", "208.14435": "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NCC, Annotation [C11H19N3O-H]+, Rule of HR True", "213.10425": "Theoretical m/z 213.102788, Mass diff -0.002 (0 ppm), Formula C13H13N2O", "228.04352": "Theoretical m/z 228.043741, Mass diff 0 (0.97 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-3H]+, Rule of HR True", "230.05931": "Theoretical m/z 230.059391, Mass diff 0 (0.35 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-H]+, Rule of HR True", "273.10129": "Theoretical m/z 273.101581, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)N)NC, Annotation [C10H18N4O3S-H]+, Rule of HR True", "301.13257": "Theoretical m/z 301.132892, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)NC, Annotation [C12H22N4O3S-H]+, Rule of HR True", "316.15631": "Theoretical m/z 316.156373, Mass diff 0 (0.2 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)N(C)C, Annotation [C13H24N4O3S]+, Rule of HR False"}, "num_peaks": "60", "compound_name": "Bupirimate", "retention_time": null, "retention_index": 2206.2, "precursor_mz": 316.15631, "collision_energy": "70eV", "peaks_json": [[68.02428, 391335.0], [69.06982, 665611.0], [71.08547, 698228.0], [80.04942, 477725.0], [81.04468, 1185533.0], [82.06505, 804018.0], [92.062, 596825.0], [93.06986, 568595.0], [96.04433, 5990234.0], [108.01128, 4199418.0], [109.076, 5564672.0], [110.07116, 1559772.0], [120.05544, 566286.0], [121.07592, 609928.0], [122.07112, 1603551.0], [123.09154, 2136675.0], [125.06948, 843331.0], [136.08684, 673610.0], [137.08202, 728046.0], [138.10248, 7999061.0], [139.07387, 1734446.0], [139.10579, 730236.0], [140.10689, 1115850.0], [141.0228, 450097.0], [142.04329, 723655.0], [148.08672, 703084.0], [149.07094, 476097.0], [150.10251, 8626553.0], [151.07399, 729890.0], [151.1058, 1906761.0], [152.08171, 1150026.0], [153.02283, 407374.0], [164.08185, 5859460.0], [165.10226, 5415672.0], [166.09743, 16583645.0], [167.10075, 2375227.0], [178.09741, 1842205.0], [180.11302, 1389729.0], [184.06511, 444855.0], [192.11308, 1191332.0], [192.14941, 4699605.0], [193.14471, 28397720.0], [194.148, 4174560.0], [203.04837, 1124663.0], [206.12869, 619707.0], [208.14435, 38982920.0], [209.14763, 5889499.0], [210.15059, 421282.0], [212.0963, 996508.0], [213.10425, 687338.0], [224.09631, 707638.0], [228.04352, 1122132.0], [230.05931, 4356083.0], [273.10129, 27072556.0], [274.10495, 2763493.0], [275.09714, 1297058.0], [301.13257, 1464476.0], [316.15631, 8799023.0], [317.15994, 1180201.0], [318.15164, 455789.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H23N3OS", "inchikey": "PRLVTUNWOQKEAI-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"69.00826": "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O", "69.06979": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07765": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.99017": "Theoretical m/z 71.990243, Mass diff 0 (1.02 ppm), SMILES N=CSC, Annotation [C2H5NS-3H]+, Rule of HR True", "72.08067": "Theoretical m/z 72.080772, Mass diff 0 (-1.42 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True", "77.03848": "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04633": "Theoretical m/z 78.046403, Mass diff 0 (0.93 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "79.05415": "Theoretical m/z 79.054228, Mass diff 0 (0.98 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "83.06027": "Theoretical m/z 83.060373, Mass diff 0 (1.24 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True", "84.04433": "Theoretical m/z 84.044389, Mass diff 0 (0.7 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-3H]+, Rule of HR True", "85.07594": "Theoretical m/z 85.076023, Mass diff 0 (0.97 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "85.10109": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "85.96941": "Theoretical m/z 85.969512, Mass diff 0 (1.19 ppm), SMILES O=CNCS, Annotation [C2H5NOS-5H]+, Rule of HR True", "87.00107": "Theoretical m/z 87.001694, Mass diff 0 (0 ppm), Formula C2H3N2S", "91.05416": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.062": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.05724": "Theoretical m/z 93.057297, Mass diff 0 (0.62 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "94.06505": "Theoretical m/z 94.065123, Mass diff 0 (0.77 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N+H]+, Rule of HR True", "95.08544": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.07595": "Theoretical m/z 97.076021, Mass diff 0 (0.73 ppm), SMILES N(=CN)C(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True", "98.09634": "Theoretical m/z 98.096428, Mass diff 0 (-0.9 ppm), SMILES C[N+]1=CCCCC1, Annotation [C6H12N]+, Rule of HR True", "100.02142": "Theoretical m/z 100.021547, Mass diff 0 (1.27 ppm), SMILES N(=CS)C(C)C, Annotation [C4H9NS-3H]+, Rule of HR True", "102.99598": "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS", "104.04937": "Theoretical m/z 104.049478, Mass diff 0 (1.04 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "105.0572": "Theoretical m/z 105.057303, Mass diff 0 (0.98 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-2H]+, Rule of HR False", "106.06498": "Theoretical m/z 106.065128, Mass diff 0 (1.4 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-H]+, Rule of HR True", "107.07278": "Theoretical m/z 107.072953, Mass diff 0 (1.62 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N]+, Rule of HR False", "109.01055": "Theoretical m/z 109.011196, Mass diff 0 (0 ppm), Formula C6H5S", "111.05518": "Theoretical m/z 111.055289, Mass diff 0 (0.98 ppm), SMILES O=C(NC)NC(C)C, Annotation [C5H12N2O-5H]+, Rule of HR True", "114.03712": "Theoretical m/z 114.037195, Mass diff 0 (0.65 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-3H]+, Rule of HR True", "115.03233": "Theoretical m/z 115.032441, Mass diff 0 (0.97 ppm), SMILES N=C(NC(C)C)S, Annotation [C4H10N2S-3H]+, Rule of HR True", "116.0527": "Theoretical m/z 116.052845, Mass diff 0 (1.25 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-H]+, Rule of HR True", "117.06972": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.05237": "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2", "125.1072": "Theoretical m/z 125.107324, Mass diff 0 (0.99 ppm), SMILES N(=CNCC)C(C)(C)C, Annotation [C7H16N2-3H]+, Rule of HR True", "129.06966": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.08839": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "136.02141": "Theoretical m/z 136.021539, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-3H]+, Rule of HR True", "138.037": "Theoretical m/z 138.037189, Mass diff 0 (1.37 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-H]+, Rule of HR True", "139.12282": "Theoretical m/z 139.122979, Mass diff 0 (1.15 ppm), SMILES N(=CNC(C)C)C(C)(C)C, Annotation [C8H18N2-3H]+, Rule of HR True", "157.07927": "Theoretical m/z 157.0794, Mass diff 0 (0.83 ppm), SMILES N(=C(NCC)S)C(C)(C)C, Annotation [C7H16N2S-3H]+, Rule of HR True", "160.05037": "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O", "161.09587": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "171.09488": "Theoretical m/z 171.095041, Mass diff 0 (0.94 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-3H]+, Rule of HR True", "172.10262": "Theoretical m/z 172.102866, Mass diff 0 (1.43 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-2H]+, Rule of HR False", "174.06598": "Theoretical m/z 174.066737, Mass diff 0 (0 ppm), Formula C9H8N3O", "175.08643": "Theoretical m/z 175.086587, Mass diff 0 (0.9 ppm), SMILES O=C(NC1=CC=CC=C1)NC(C)C, Annotation [C10H14N2O-3H]+, Rule of HR True", "185.11054": "Theoretical m/z 185.110696, Mass diff 0 (0.84 ppm), SMILES N(=C(NC(C)C)SC)C(C)(C)C, Annotation [C9H20N2S-3H]+, Rule of HR True", "189.10205": "Theoretical m/z 189.102243, Mass diff 0 (1.02 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-3H]+, Rule of HR True", "190.10986": "Theoretical m/z 190.110068, Mass diff 0 (1.09 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-2H]+, Rule of HR False", "193.04285": "Theoretical m/z 193.043003, Mass diff 0 (0.79 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=N, Annotation [C9H10N2OS-H]+, Rule of HR True", "193.10103": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "216.11304": "Theoretical m/z 216.113138, Mass diff 0 (0.45 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-3H]+, Rule of HR True", "218.12866": "Theoretical m/z 218.128788, Mass diff 0 (0.59 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-H]+, Rule of HR True", "249.10548": "Theoretical m/z 249.10561, Mass diff 0 (0.52 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=NC(C)(C)C, Annotation [C13H18N2OS-H]+, Rule of HR True", "290.13165": "Theoretical m/z 290.13216, Mass diff 0.001 (1.76 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2CC, Annotation [C15H21N3OS-H]+, Rule of HR True", "305.15527": "Theoretical m/z 305.15564, Mass diff 0 (1.21 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2C(C)C, Annotation [C16H23N3OS]+, Rule of HR False"}, "num_peaks": "82", "compound_name": "Buprofezin", "retention_time": null, "retention_index": 2197.8, "precursor_mz": 305.15527, "collision_energy": "70eV", "peaks_json": [[69.00826, 1355196.0], [69.06979, 1294869.0], [70.07765, 655866.0], [71.99017, 650607.0], [72.08067, 485708.0], [75.01368, 3842790.0], [77.03848, 10972081.0], [78.04633, 1617477.0], [79.05415, 1252347.0], [83.06027, 19009264.0], [84.04433, 7308419.0], [85.07594, 857691.0], [85.10109, 863083.0], [85.96941, 2057480.0], [87.00107, 815754.0], [89.02927, 647408.0], [91.05416, 4251626.0], [92.062, 717069.0], [93.05724, 1367939.0], [94.06505, 868213.0], [95.08544, 439542.0], [97.07595, 1327317.0], [98.0838, 658472.0], [98.09634, 1650335.0], [100.02142, 13444122.0], [101.02482, 798038.0], [101.98814, 2186888.0], [102.01726, 680412.0], [102.99598, 1982333.0], [104.04937, 21201032.0], [105.0572, 38263748.0], [106.06498, 27043344.0], [107.07278, 4008059.0], [109.01055, 645728.0], [111.05518, 618006.0], [114.03712, 547805.0], [115.03233, 12451006.0], [116.0527, 6254160.0], [117.06972, 882516.0], [118.05237, 1127110.0], [119.03644, 13264936.0], [120.03978, 1249149.0], [125.1072, 3025172.0], [129.06966, 952640.0], [130.07754, 468043.0], [131.07619, 8989051.0], [132.08072, 2154241.0], [133.08839, 1222442.0], [136.02141, 1549116.0], [138.037, 425733.0], [139.12282, 2748517.0], [140.1306, 4615958.0], [157.07927, 6574844.0], [158.05064, 1341797.0], [160.05037, 1083310.0], [161.09587, 450188.0], [171.09488, 17857656.0], [172.10262, 19588170.0], [173.10608, 2442936.0], [174.06598, 559025.0], [174.09853, 1518946.0], [175.08643, 39715440.0], [176.08974, 4391454.0], [185.11054, 3581876.0], [189.10205, 600066.0], [190.10986, 6276612.0], [191.11319, 695721.0], [192.03493, 2503641.0], [193.04285, 3629699.0], [193.10103, 797642.0], [194.04613, 411611.0], [216.11304, 1343350.0], [218.12866, 690327.0], [230.12862, 1520914.0], [248.09746, 5890144.0], [249.10548, 10520900.0], [250.10876, 1654261.0], [251.10147, 500988.0], [263.10828, 914593.0], [277.16052, 1711819.0], [290.13165, 473473.0], [305.15527, 1771183.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H13NO2S", "inchikey": "GYSSRZJIHXQEHQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(SCCO1)C(=O)NC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "86.98994": "Theoretical m/z 86.989915, Mass diff 0 (0.28 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True", "91.05427": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.04949": "Theoretical m/z 92.049472, Mass diff 0 (0.19 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True", "93.05735": "Theoretical m/z 93.057297, Mass diff 0 (0.56 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "115.05425": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "132.04439": "Theoretical m/z 132.044397, Mass diff 0 (0.05 ppm), SMILES O=C(NC1=CC=CC=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True", "143.01614": "Theoretical m/z 143.016132, Mass diff 0 (0.06 ppm), SMILES O=CC1=C(OCCS1)C, Annotation [C6H8O2S-H]+, Rule of HR True", "175.06284": "Theoretical m/z 175.062781, Mass diff 0 (0.34 ppm), SMILES O=C(C=C(O)C)NC1=CC=CC=C1, Annotation [C10H11NO2-2H]+, Rule of HR False", "235.06619": "Theoretical m/z 235.066148, Mass diff 0 (0.18 ppm), SMILES O=C(NC1=CC=CC=C1)C2=C(OCCS2)C, Annotation [C12H13NO2S]+, Rule of HR False"}, "num_peaks": "20", "compound_name": "Carboxin", "retention_time": null, "retention_index": 2221.0, "precursor_mz": 235.06619, "collision_energy": "70eV", "peaks_json": [[77.03858, 2239056.0], [86.98994, 21825602.0], [87.99775, 1982824.0], [88.98571, 1033768.0], [91.05427, 1041453.0], [92.04949, 1756900.0], [93.05735, 2717821.0], [115.05425, 1569090.0], [132.04439, 4252006.0], [142.00845, 1473116.0], [143.01614, 93770976.0], [144.01938, 6343194.0], [145.01186, 4541606.0], [175.06284, 991771.0], [190.00829, 1004105.0], [218.03969, 13584838.0], [219.04314, 1551567.0], [235.06619, 40728060.0], [236.06963, 5109536.0], [237.0619, 2110238.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H18O5S", "inchikey": "IRCMYGHHKLLGHV-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08549": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04637": "Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "78.98478": "Theoretical m/z 78.984829, Mass diff 0 (0.62 ppm), SMILES O=S(=O)C, Annotation [CH4O2S-H]+, Rule of HR True", "79.05419": "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "85.10114": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "89.03854": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.0542": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06988": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04129": "Theoretical m/z 94.041313, Mass diff 0 (-0.25 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08549": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "103.05418": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06198": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06984": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04907": "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "109.06477": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "115.05416": "Theoretical m/z 115.054229, Mass diff 0 (0.6 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True", "117.06976": "Theoretical m/z 117.069879, Mass diff 0 (1.02 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.04909": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "121.0647": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.07252": "Theoretical m/z 122.073165, Mass diff 0 (0 ppm), Formula C8H10O", "123.04393": "Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2", "131.04909": "Theoretical m/z 131.049148, Mass diff 0 (0.44 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-5H]+, Rule of HR True", "133.0647": "Theoretical m/z 133.064798, Mass diff 0 (0.73 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True", "134.07248": "Theoretical m/z 134.072623, Mass diff 0 (1.06 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-2H]+, Rule of HR False", "135.08031": "Theoretical m/z 135.080448, Mass diff 0 (1.02 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True", "136.05182": "Theoretical m/z 136.052429, Mass diff 0 (0 ppm), Formula C8H8O2", "137.05962": "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2", "143.04909": "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O", "147.04392": "Theoretical m/z 147.044051, Mass diff 0 (0.89 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-5H]+, Rule of HR True", "149.05966": "Theoretical m/z 149.059701, Mass diff 0 (0.28 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-3H]+, Rule of HR True", "150.06746": "Theoretical m/z 150.067526, Mass diff 0 (0.44 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-2H]+, Rule of HR False", "161.0596": "Theoretical m/z 161.059701, Mass diff 0 (0.63 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-3H]+, Rule of HR True", "163.07518": "Theoretical m/z 163.075351, Mass diff 0 (1.05 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-H]+, Rule of HR True", "179.07016": "Theoretical m/z 179.07027, Mass diff 0 (0.62 ppm), SMILES OC=1C=CC=2OC(O)C(C=2(C=1))(C)C, Annotation [C10H12O3-H]+, Rule of HR True", "201.02148": "Theoretical m/z 201.02161, Mass diff 0 (0.65 ppm), SMILES O=S(=O)(OC1=CC=C(OC)C=C1)C, Annotation [C8H10O4S-H]+, Rule of HR True", "207.1015": "Theoretical m/z 207.101566, Mass diff 0 (0.32 ppm), SMILES OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C, Annotation [C12H16O3-H]+, Rule of HR True", "241.05273": "Theoretical m/z 241.052906, Mass diff 0 (0.73 ppm), SMILES O=S(=O)(OC=1C=CC=2OCC(C=2(C=1))(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True", "286.08679": "Theoretical m/z 286.086945, Mass diff 0 (0.54 ppm), SMILES O=S(=O)(OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C)C, Annotation [C13H18O5S]+, Rule of HR False"}, "num_peaks": "51", "compound_name": "Ethofumesate", "retention_time": null, "retention_index": 1954.4, "precursor_mz": 286.08679, "collision_energy": "70eV", "peaks_json": [[71.08549, 865761.0], [77.03853, 5498833.0], [78.04637, 1365246.0], [78.98478, 842250.0], [79.05419, 8883836.0], [80.05753, 715402.0], [81.06986, 2676462.0], [85.10114, 903865.0], [89.03854, 916264.0], [91.0542, 9292769.0], [92.05755, 869818.0], [93.06988, 864479.0], [94.04129, 1084918.0], [95.08549, 1106636.0], [103.05418, 4161526.0], [104.06198, 700341.0], [105.06984, 18797736.0], [106.07318, 1884048.0], [107.04907, 2753994.0], [109.06477, 3306380.0], [115.05416, 9099168.0], [116.05748, 1180992.0], [117.06976, 839588.0], [119.04909, 2023699.0], [121.0647, 1611190.0], [122.07252, 2102409.0], [123.04393, 3274576.0], [131.04909, 642230.0], [133.0647, 24673474.0], [134.07248, 4586672.0], [135.08031, 2949821.0], [136.05182, 666832.0], [137.05962, 36075832.0], [138.06293, 3112914.0], [143.04909, 3782752.0], [147.04392, 2326643.0], [149.05966, 1580306.0], [150.06746, 1115881.0], [161.0596, 63782424.0], [162.06293, 8898819.0], [163.07518, 10025008.0], [164.07861, 1258435.0], [179.07016, 24611972.0], [180.07346, 2499862.0], [201.02148, 1562419.0], [207.1015, 58338612.0], [208.1048, 7812916.0], [241.05273, 3867648.0], [286.08679, 18776166.0], [287.09027, 2537814.0], [288.0824, 1036230.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H17N3OS", "inchikey": "LMVPQMGRYSRMIW-KRWDZBQOSA-N", "inchi": "", "smiles": "CC1(C(=O)N(C(=N1)SC)NC2=CC=CC=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"69.06982": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "71.08547": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04636": "Theoretical m/z 78.046403, Mass diff 0 (0.55 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "79.05417": "Theoretical m/z 79.054228, Mass diff 0 (0.73 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "85.10111": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "91.04161": "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "92.04941": "Theoretical m/z 92.049472, Mass diff 0 (0.68 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True", "93.05727": "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "99.11674": "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15", "102.04636": "Theoretical m/z 102.046398, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False", "103.05415": "Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.06195": "Theoretical m/z 104.062048, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-2H]+, Rule of HR False", "105.06982": "Theoretical m/z 105.069873, Mass diff 0 (0.51 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True", "106.06507": "Theoretical m/z 106.065128, Mass diff 0 (0.55 ppm), SMILES NCC1=CC=CC=C1, Annotation [C7H9N-H]+, Rule of HR True", "113.13237": "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17", "118.06498": "Theoretical m/z 118.065126, Mass diff 0 (1.23 ppm), SMILES NC(C1=CC=CC=C1)C, Annotation [C8H11N-3H]+, Rule of HR True", "119.06025": "Theoretical m/z 119.060373, Mass diff 0 (1.03 ppm), SMILES C1=CC=C(C=C1)NNC, Annotation [C7H10N2-3H]+, Rule of HR True", "121.01054": "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S", "129.04457": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "130.06502": "Theoretical m/z 130.065118, Mass diff 0 (0.75 ppm), SMILES N(=C)C(C1=CC=CC=C1)C, Annotation [C9H11N-3H]+, Rule of HR True", "131.06024": "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2", "133.06467": "Theoretical m/z 133.064792, Mass diff 0 (0.92 ppm), SMILES O=CC(C1=CC=CC=C1)C, Annotation [C9H10O-H]+, Rule of HR True", "146.05989": "Theoretical m/z 146.060037, Mass diff 0 (1.01 ppm), SMILES O=C(N)C(C1=CC=CC=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True", "162.03708": "Theoretical m/z 162.037195, Mass diff 0 (0.71 ppm), SMILES N(=CS)C(C1=CC=CC=C1)C, Annotation [C9H11NS-3H]+, Rule of HR True", "163.03226": "Theoretical m/z 163.032994, Mass diff 0 (0 ppm), Formula C8H7N2S", "180.0806": "Theoretical m/z 180.08078, Mass diff 0 (-1 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "191.06355": "Theoretical m/z 191.063745, Mass diff 0 (1.02 ppm), SMILES N(=C(N)SC)C(C1=CC=CC=C1)C, Annotation [C10H14N2S-3H]+, Rule of HR True", "194.09631": "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N", "206.07457": "Theoretical m/z 206.07464, Mass diff 0 (0.34 ppm), SMILES N(=C(NN)SC)C(C1=CC=CC=C1)C, Annotation [C10H15N3S-3H]+, Rule of HR True", "209.10724": "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2", "223.08647": "Theoretical m/z 223.086587, Mass diff 0 (0.53 ppm), SMILES O=C(NNC1=CC=CC=C1)CC2=CC=CC=C2, Annotation [C14H14N2O-3H]+, Rule of HR True", "237.10208": "Theoretical m/z 237.102243, Mass diff 0 (0.69 ppm), SMILES 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47]]]} \ No newline at end of file +{"__Scores__": true, "is_symmetric": true, "references": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "CSHWQDPOILHKBI-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "125.03855": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "249.07072": "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9", "252.09323": "Theoretical m/z 252.093354, Mass diff 0 (0.49 ppm), SMILES C1=CC=2C=CC=C3C4=CC=CC5=CC=CC(C(=C1)C23)=C54, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Perylene", "retention_time": null, "retention_index": 2886.9, "precursor_mz": 252.09323, "adduct": 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ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.062": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06982": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.0775": "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", 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"peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H10", "inchikey": "CWRYPZZKDGJXCA-UHFFFAOYSA-N", "smiles": "C1CC2=C3C1=CC=CC3=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "86.01508": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02293": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "151.05418": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06969": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "154.07741": "Theoretical m/z 154.077698, Mass diff 0 (1.87 ppm), SMILES C=1C=C2C=CC=C3C2=C(C1)CC3, Annotation [C12H10]+, Rule of HR False"}, "num_peaks": "18", "compound_name": "Acenaphthene", "retention_time": null, "retention_index": 1528.3, "precursor_mz": 154.07741, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01509, 295758.0], [75.02295, 509657.0], [76.03075, 1635356.0], [76.53242, 205544.0], [86.01508, 191522.0], [87.02293, 327509.0], [98.01508, 227977.0], [126.04635, 562426.0], [150.04636, 1619866.0], [151.05418, 1937000.0], [152.06194, 9114349.0], [153.06969, 18918992.0], [154.07741, 12248891.0], [155.0808, 1483779.0], [165.06972, 206834.0], [167.08536, 417705.0], [169.06462, 800183.0], [179.0602, 516826.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02299": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "87.02298": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03079": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03863": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "176.06194": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07756": "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], [101.03863, 381288.0], [150.04642, 86059.0], [174.04634, 246963.0], [176.06194, 141676.0], [198.0464, 244370.0], [199.05429, 285767.0], [200.06207, 1958890.0], [201.06982, 1103710.0], [202.07756, 8104188.0], [203.08084, 1377015.0], [204.08421, 98067.0], [219.08043, 186623.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"87.02299": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.0308": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03864": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07759": "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"88.03077": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "101.03861": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06976": "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True", "176.06192": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "189.06972": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06986": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "213.06973": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.08548": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "227.08588": "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11", "230.10886": "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[88.03077, 233962.0], [101.03861, 353544.0], [113.03854, 437845.0], [115.05423, 690291.0], [128.062, 293046.0], [151.05412, 266397.0], [152.06195, 961184.0], [153.06976, 409346.0], [176.06192, 232793.0], [189.06972, 408734.0], [200.0619, 342984.0], [201.06986, 238974.0], [202.07758, 1292332.0], [203.08093, 374439.0], [213.06973, 256631.0], [215.08548, 1220866.0], [216.08881, 217320.0], [224.062, 181393.0], [226.07771, 1503774.0], [227.08588, 1198323.0], [228.09344, 2885510.0], [229.10123, 1791323.0], [230.10886, 17890056.0], [231.11214, 3536976.0], [232.11542, 320231.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "163.05408": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05406": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06969": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06973": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "233.04245": "Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S", "234.04965": "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False"}, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"163.05414": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05412": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06975": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "211.05426": "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7", "213.0699": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.0855": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "216.09326": "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "FTOVXSOBNPWTSH-UHFFFAOYSA-N", "smiles": "C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"113.03859": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "223.05458": "Theoretical m/z 223.054775, Mass diff 0 (0 ppm), Formula C18H7", "225.07063": "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9", "249.07106": "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9", "252.09328": "Theoretical m/z 252.093354, Mass diff 0 (0.29 ppm), SMILES C=1C=CC2=C(C1)C=C3C4=CC=CC=C4C5=CC=CC2=C53, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Benzofluoranthene", "retention_time": null, "retention_index": 2770.0, "precursor_mz": 252.09328, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[112.03078, 92832.0], [113.03859, 111932.0], [124.03081, 93226.0], [126.04643, 123459.0], [126.5481, 43989.0], [222.04648, 29360.0], [223.05458, 29402.0], [224.06206, 107836.0], [225.04291, 45245.0], [225.07063, 30771.0], [226.07773, 74947.0], [249.07106, 46911.0], [250.07774, 435201.0], [252.09328, 2652227.0], [253.0966, 577732.0], [254.09994, 44174.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "HAXBIWFMXWRORI-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=C2C=C1)C1=C2C3=CC=CC2=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"113.03858": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "125.03863": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "225.0706": "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9", "249.07095": "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9", "252.09329": "Theoretical m/z 252.093354, Mass diff 0 (0.25 ppm), SMILES C=1C=CC=2C=C3C4=CC=CC5=CC=CC(C3=CC2C1)=C54, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "18", "compound_name": "Benzo(k)fluoranthene", "retention_time": null, "retention_index": 2777.2, "precursor_mz": 252.09329, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[112.03078, 43044.0], [113.03858, 75085.0], [124.03078, 45022.0], [125.03863, 78398.0], [126.04642, 94362.0], [126.5481, 27102.0], [222.04645, 16068.0], [224.06206, 60746.0], [225.04289, 19883.0], [225.0706, 22970.0], [226.07776, 28424.0], [248.06213, 85720.0], [249.07095, 36042.0], [250.07776, 357881.0], [251.08008, 71136.0], [252.09329, 1507960.0], [253.09663, 333537.0], [254.09987, 34334.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H12", "inchikey": "SXQBHARYMNFBPS-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC2=C4C(C=CC(C=C1)=C34)=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "125.03858": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "137.03859": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "273.07108": "Theoretical m/z 273.070425, Mass diff -0.001 (0 ppm), Formula C22H9", "276.09332": "Theoretical m/z 276.093354, Mass diff 0 (0.12 ppm), SMILES C1=CC=C2C(=C1)C3=CC=C4C=CC5=CC=CC=6C=C2C3=C4C56, Annotation [C22H12]+, Rule of HR False"}, "num_peaks": "22", "compound_name": "Indeno[1,2,3-cd]pyrene", "retention_time": null, "retention_index": 3177.0, "precursor_mz": 276.09332, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[95.08554, 20412.0], [124.03075, 22679.0], [125.03858, 16093.0], [136.03075, 39462.0], [136.53239, 12619.0], [137.03859, 85814.0], [137.54018, 11865.0], [138.04637, 50505.0], [138.54802, 24913.0], [225.04285, 90200.0], [227.02208, 36290.0], [239.09486, 10575.0], [248.06212, 22915.0], [265.01981, 10364.0], [266.99915, 13104.0], [272.06207, 55232.0], [273.07108, 19727.0], [274.07782, 190377.0], [275.08582, 65296.0], [276.09332, 1030151.0], [277.09662, 241507.0], [300.06079, 11698.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H14", "inchikey": "LHRCREOYAASXPZ-UHFFFAOYSA-N", "smiles": "C1=CC2=CC=C3C=C4C(C=CC5=CC=CC=C45)=CC3=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"113.03861": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "125.0386": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "137.03862": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "139.05423": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "278.10898": "Theoretical m/z 278.10901, Mass diff 0 (0.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=C4C(C=CC=5C=CC=CC54)=CC32, Annotation [C22H14]+, Rule of HR False"}, "num_peaks": "22", "compound_name": "Dibenzanthracene", "retention_time": null, "retention_index": 3190.5, "precursor_mz": 278.10898, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[112.03078, 35542.0], [113.03861, 57361.0], [124.03078, 50346.0], [125.0386, 90574.0], [126.04641, 48964.0], [137.03862, 111686.0], [137.54018, 35297.0], [138.04643, 203273.0], [138.54787, 45930.0], [139.05423, 182813.0], [139.55591, 42422.0], [209.01161, 45566.0], [248.06212, 52585.0], [250.07777, 82835.0], [252.09337, 49835.0], [274.07788, 170654.0], [275.08099, 59949.0], [276.09341, 448922.0], [277.0958, 79173.0], [278.10898, 3045891.0], [279.11237, 717099.0], [280.11584, 67309.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9Cl5O", "inchikey": "UOAMTSKGCBMZTC-UHFFFAOYSA-N", "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "78.0464": "Theoretical m/z 78.046403, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "79.05421": "Theoretical m/z 79.054228, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "88.03069": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "95.0491": "Theoretical m/z 95.049141, Mass diff 0 (-0.43 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "103.0542": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06203": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "107.04919": "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "116.06201": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "121.06471": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "129.01012": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "138.99445": "Theoretical m/z 138.994516, Mass diff 0 (0.47 ppm), SMILES *C(*)(O)C1=CC=C(Cl)C=C1, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00565": "Theoretical m/z 139.008131, Mass diff 0.002 (0 ppm), Formula C5H9Cl2", "163.05411": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "176.06165": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03062": "Theoretical m/z 199.030908, Mass diff 0 (1.45 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C2=CC=C(Cl)C=C2, Annotation [C13H11Cl-3H]+, Rule of HR True", "251.00234": "Theoretical m/z 251.002491, Mass diff 0 (0.6 ppm), SMILES *C(O)(C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2, Annotation [C13H10Cl2O-H]+, Rule of HR True"}, "num_peaks": "68", "compound_name": "Dicofol", "retention_time": null, "retention_index": 2379.7, "precursor_mz": 360.62118, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07758, 1205.0], [73.04679, 1618.0], [74.01508, 6661.0], [75.02293, 13629.0], [78.0464, 5633.0], [79.05421, 6749.0], [79.92561, 4789.0], [81.52682, 3711.0], [81.92353, 1082.0], [82.53467, 1126.0], [88.03069, 1627.0], [93.9413, 1127.0], [95.0491, 2073.0], [95.08553, 2939.0], [98.01522, 1558.0], [103.0542, 2460.0], [104.06203, 1110.0], [106.07768, 1781.0], [107.04919, 1401.0], [112.00734, 1397.0], [116.06201, 2173.0], [118.99774, 1106.0], [119.08553, 1127.0], [120.97711, 1315.0], [121.06471, 2671.0], [123.11658, 1300.0], [126.04638, 2864.0], [129.01012, 5372.0], [133.01318, 2948.0], [135.0625, 2520.0], [135.1167, 2172.0], [138.99445, 45070.0], [139.00565, 8682.0], [140.9915, 26059.0], [142.00615, 1749.0], [147.08018, 2601.0], [150.04419, 2930.0], [153.00326, 1740.0], [155.08543, 1849.0], [159.11668, 1461.0], [163.05411, 13876.0], [164.06198, 9135.0], [168.08856, 1454.0], [169.03448, 2253.0], [171.95169, 1244.0], [175.14772, 1364.0], [176.06165, 9902.0], [196.97522, 1360.0], [199.03062, 14723.0], [221.08421, 2564.0], [223.06361, 1133.0], [225.04277, 7546.0], [228.02126, 3568.0], [229.00108, 2533.0], [230.99824, 1117.0], [251.00234, 104885.0], [251.85996, 1664.0], [252.99939, 65587.0], [254.00272, 10181.0], [265.0195, 1496.0], [266.99884, 2730.0], [281.05069, 2669.0], [299.06149, 3239.0], [324.98612, 1665.0], [359.02802, 1144.0], [360.0278, 1064.0], [387.00278, 1743.0], [401.05405, 1386.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H10O", "inchikey": "RWCCWEUUXYIKHB-UHFFFAOYSA-N", "smiles": "O=C(C1=CC=CC=C1)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.08551": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "76.03075": "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03347": "Theoretical m/z 105.033489, Mass diff 0 (0.18 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "107.08548": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "143.08542": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "153.06973": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.06975": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06461": "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O", "181.06461": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07237": "Theoretical m/z 182.072617, Mass diff 0 (1.36 ppm), SMILES O=C(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C13H10O]+, Rule of HR False"}, "num_peaks": "26", "compound_name": "Benzophenone", "retention_time": null, "retention_index": 1659.6, "precursor_mz": 182.07237, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.08551, 165195.0], [74.01508, 132161.0], [75.02605, 76412.0], [76.03075, 189457.0], [77.03854, 2828210.0], [78.04192, 184114.0], [95.04913, 741441.0], [96.05244, 51218.0], [105.03347, 4731062.0], [106.0368, 312683.0], [107.08548, 75829.0], [126.04633, 59227.0], [143.08542, 59751.0], [151.02399, 81842.0], [152.0619, 408670.0], [153.06973, 269014.0], [154.07753, 163239.0], [165.06975, 87444.0], [169.06461, 89550.0], [171.11665, 96789.0], [181.06461, 2793537.0], [182.07237, 3111469.0], [183.07573, 414740.0], [223.06351, 69496.0], [227.02197, 62326.0], [299.06146, 94478.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O", "inchikey": "WXPWZZHELZEVPO-UHFFFAOYSA-N", "smiles": "CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03848": "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04632": "Theoretical m/z 78.046403, Mass diff 0 (1.06 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "89.03848": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04635": "Theoretical m/z 90.046401, Mass diff 0 (0.56 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05412": "Theoretical m/z 91.054226, Mass diff 0 (1.16 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04905": "Theoretical m/z 95.049141, Mass diff 0 (-0.96 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03339": "Theoretical m/z 105.033489, Mass diff 0 (0.94 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "109.06468": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "115.05405": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04899": "Theoretical m/z 119.049144, Mass diff 0 (1.3 ppm), SMILES *C(=O)C1=CC=C(C=C1)C, Annotation [C8H8O-H]+, Rule of HR True", "153.06952": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.0696": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.08519": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "181.06439": "Theoretical m/z 181.064792, Mass diff 0 (2.22 ppm), SMILES *C1=CC=C(C=C1)C(=O)C=2C=CC=CC2, Annotation [C13H10O-H]+, Rule of HR True", "195.08009": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "196.08788": "Theoretical m/z 196.088273, Mass diff 0 (2 ppm), SMILES O=C(C=1C=CC=CC1)C2=CC=C(C=C2)C, Annotation [C14H12O]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "4-Methylbenzophenone", "retention_time": null, "retention_index": 1786.6, "precursor_mz": 196.08788, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03848, 637746.0], [78.04632, 54478.0], [89.03848, 232060.0], [90.04635, 66496.0], [91.05412, 1468510.0], [92.05748, 110229.0], [95.04905, 221257.0], [96.03372, 103955.0], [105.03339, 718545.0], [106.03673, 59021.0], [109.06468, 343607.0], [115.05405, 64684.0], [119.04899, 4571288.0], [120.05232, 387036.0], [152.06174, 206442.0], [153.06952, 120073.0], [164.06168, 48032.0], [165.0696, 296941.0], [166.07284, 70774.0], [167.08519, 101912.0], [181.06439, 2728311.0], [182.06775, 379502.0], [195.08009, 108307.0], [196.08788, 789222.0], [197.09122, 114580.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H3Br3O", "inchikey": "BSWWXRFVMJHFBN-UHFFFAOYSA-N", "smiles": "OC1=C(Br)C=C(Br)C=C1Br", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01511": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "78.91777": "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br", "116.93339": "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br", "138.91742": "Theoretical m/z 138.918337, Mass diff 0 (0 ppm), Formula C5Br", "140.93335": "Theoretical m/z 140.933987, Mass diff 0 (0 ppm), Formula C5H2Br", "158.9437": "Theoretical m/z 158.944552, Mass diff 0 (0 ppm), Formula C5H4BrO", "194.84375": "Theoretical m/z 194.844499, Mass diff 0 (0 ppm), Formula C3HBr2", "198.83971": "Theoretical m/z 198.839414, Mass diff -0.001 (0 ppm), Formula C2HBr2O", "220.85945": "Theoretical m/z 220.860149, Mass diff 0 (0 ppm), Formula C5H3Br2", "224.85535": "Theoretical m/z 224.855064, Mass diff -0.001 (0 ppm), Formula C4H3Br2O", "302.76596": "Theoretical m/z 302.765576, Mass diff -0.001 (0 ppm), Formula C4H2Br3O", "327.77258": "Theoretical m/z 327.772858, Mass diff 0 (0.85 ppm), SMILES BrC=1C=C(Br)C(O)=C(Br)C1, Annotation [C6H3Br3O]+, Rule of HR False"}, "num_peaks": "85", "compound_name": "2,4,6-Tribromophenol", "retention_time": null, "retention_index": 1677.9, "precursor_mz": 327.77258, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.08886, 13064.0], [74.01511, 9621.0], [77.03856, 32167.0], [78.91777, 16718.0], [79.05422, 58824.0], [80.91577, 27550.0], [81.06988, 13820.0], [82.07769, 37606.0], [83.08549, 15743.0], [86.10449, 13020.0], [90.01006, 34871.0], [91.05424, 86976.0], [92.06204, 56863.0], [93.0699, 267355.0], [94.04133, 31807.0], [95.08553, 36179.0], [96.09334, 15184.0], [97.10117, 15355.0], [107.0855, 90059.0], [108.09332, 12041.0], [109.10118, 20245.0], [110.10893, 12902.0], [111.11681, 14800.0], [115.92555, 13025.0], [116.04942, 16767.0], [116.93339, 18978.0], [117.06982, 16711.0], [117.92346, 10616.0], [118.06501, 26323.0], [118.9314, 17413.0], [119.08547, 15368.0], [121.1011, 12148.0], [122.10892, 58838.0], [125.13243, 20715.0], [128.06198, 9673.0], [130.06497, 10507.0], [132.09325, 8587.0], [138.91742, 11632.0], [139.92552, 14985.0], [140.93335, 235620.0], [141.93677, 35524.0], [142.93132, 228564.0], [143.08545, 6890.0], [143.93459, 18952.0], [144.09325, 7202.0], [149.04477, 10957.0], [154.07745, 7390.0], [157.93604, 20018.0], [158.9437, 14518.0], [159.93404, 21665.0], [160.9418, 15633.0], [169.10104, 19041.0], [169.93597, 46905.0], [171.93398, 52591.0], [184.12454, 11352.0], [185.13236, 11329.0], [194.84375, 9627.0], [196.84166, 17378.0], [198.83971, 9209.0], [209.01148, 10219.0], [209.13217, 7603.0], [219.85167, 29381.0], [220.85945, 73926.0], [221.84961, 51818.0], [222.85744, 116586.0], [223.84756, 31566.0], [224.85535, 58582.0], [225.04277, 9999.0], [247.84653, 53226.0], [248.85477, 21335.0], [249.84448, 114206.0], [250.85266, 42020.0], [251.84236, 70157.0], [252.8506, 23418.0], [253.8578, 6994.0], [300.768, 16119.0], [302.76596, 16880.0], [327.77258, 219979.0], [328.77554, 19358.0], [329.77054, 674159.0], [330.77386, 48668.0], [331.76843, 631579.0], [332.77176, 44568.0], [333.76639, 208218.0], [334.76987, 12847.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H4Cl2N2O2", "inchikey": "BIXZHMJUSMUDOQ-UHFFFAOYSA-N", "smiles": "NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98383": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "90.03374": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "96.98386": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "111.99465": "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN", "123.9947": "Theoretical m/z 123.994851, Mass diff 0 (1.22 ppm), SMILES *C=1C=C(*)C(N)=C(Cl)C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "132.96051": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "139.98952": "Theoretical m/z 139.989768, Mass diff 0 (1.77 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO-2H]+, Rule of HR False", "142.0052": "Theoretical m/z 142.005418, Mass diff 0 (1.53 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO]+, Rule of HR False", "147.97133": "Theoretical m/z 147.972079, Mass diff 0 (0 ppm), Formula C5H4Cl2N", "159.97116": "Theoretical m/z 159.971531, Mass diff 0 (2.32 ppm), SMILES *C=1C=C(Cl)C(N)=C(Cl)C1, Annotation [C6H5Cl2N-H]+, Rule of HR True", "175.9661": "Theoretical m/z 175.966447, Mass diff 0 (1.97 ppm), SMILES *C1=C(Cl)C=C(C=C1Cl)[N+](*)=O, Annotation [C6H4Cl2NO]+, Rule of HR False", "205.96413": "Theoretical m/z 205.964432, Mass diff 0 (1.47 ppm), SMILES O=[N+]([O-])C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C6H4Cl2N2O2]+, Rule of HR False"}, "num_peaks": "94", "compound_name": "2,6-Dichloro-4-nitroaniline", "retention_time": null, "retention_index": 1755.7, "precursor_mz": 205.96413, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07762, 1519.0], [72.08874, 7534.0], [72.98383, 10397.0], [78.91771, 2501.0], [80.06195, 1467.0], [81.0698, 14405.0], [82.07758, 1590.0], [82.53455, 1148.0], [86.10443, 6354.0], [87.04401, 3042.0], [89.03846, 5235.0], [90.03374, 9092.0], [93.94112, 2747.0], [94.04125, 5645.0], [96.09324, 9043.0], [96.98386, 33627.0], [98.98094, 5844.0], [99.08028, 1767.0], [99.11669, 5294.0], [100.12, 1097.0], [106.07764, 3461.0], [108.09319, 1158.0], [110.10886, 6545.0], [111.99465, 2650.0], [113.13227, 9708.0], [118.07741, 2303.0], [121.10098, 1387.0], [122.1088, 1776.0], [123.11662, 1916.0], [123.9947, 58628.0], [125.00256, 5343.0], [125.99171, 21401.0], [127.05412, 1267.0], [127.148, 6527.0], [132.96051, 14383.0], [134.95746, 10229.0], [138.14004, 1057.0], [139.05399, 1565.0], [139.14784, 2972.0], [139.98952, 1611.0], [142.0052, 3255.0], [147.11653, 3342.0], [147.97133, 20218.0], [149.13222, 2859.0], [149.96834, 14443.0], [150.14003, 1526.0], [151.96526, 1042.0], [153.02039, 2533.0], [153.16336, 993.0], [156.09297, 5180.0], [159.11659, 3017.0], [159.97116, 21720.0], [160.12431, 1207.0], [161.96817, 11623.0], [163.14796, 922.0], [169.10082, 17437.0], [170.10443, 1813.0], [174.12767, 1171.0], [175.9661, 91344.0], [176.96936, 2540.0], [177.96314, 50607.0], [179.17888, 1005.0], [179.96002, 5775.0], [184.08792, 4477.0], [185.13203, 3893.0], [189.16328, 1707.0], [189.96899, 5264.0], [191.08481, 2848.0], [192.00021, 1659.0], [195.11664, 1056.0], [197.04445, 1488.0], [198.13983, 4526.0], [205.96413, 50645.0], [206.96736, 940.0], [207.96118, 32753.0], [208.0316, 2379.0], [209.13228, 1133.0], [209.95816, 1972.0], [210.01059, 3054.0], [211.06015, 4292.0], [217.19478, 1854.0], [229.19513, 1241.0], [231.21069, 1170.0], [232.21797, 4434.0], [266.99866, 4275.0], [285.00928, 5158.0], [325.98483, 988.0], [329.01407, 1954.0], [330.95914, 1905.0], [416.10773, 1365.0], [418.99442, 2957.0], [429.0878, 2453.0], [475.07263, 1159.0], [535.10876, 952.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H12", "inchikey": "DOWJXOHBNXRUOD-UHFFFAOYSA-N", "smiles": "CC1=C2C=CC3=CC=CC=C3C2=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "151.05411": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "163.05417": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "176.06192": "Theoretical m/z 176.062048, Mass diff 0 (0.73 ppm), SMILES *C1=CC=CC2=C1C=CC=3C=CC=CC32, Annotation [C14H10-2H]+, Rule of HR False", "187.05421": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06987": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "191.0854": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "192.09314": "Theoretical m/z 192.093354, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC3=C2C=CC=C3C, Annotation [C15H12]+, Rule of HR False"}, "num_peaks": "27", "compound_name": "1-Methylphenanthrene", "retention_time": null, "retention_index": 1967.3, "precursor_mz": 192.09314, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[81.52688, 156138.0], [82.53469, 149017.0], [87.02295, 80414.0], [93.52692, 194930.0], [94.53471, 563090.0], [95.03639, 154028.0], [96.03387, 133162.0], [108.03385, 81225.0], [115.05428, 76529.0], [139.0542, 113921.0], [150.04642, 119362.0], [151.05411, 64375.0], [152.062, 120785.0], [162.04634, 80253.0], [163.05417, 339482.0], [164.06197, 278118.0], [165.06982, 1216416.0], [166.07321, 178307.0], [176.06192, 211960.0], [187.05421, 331565.0], [188.06201, 276368.0], [189.06987, 2666388.0], [190.07762, 1522730.0], [191.0854, 5124996.0], [192.09314, 6308095.0], [193.09648, 951522.0], [194.09988, 73655.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3O2", "inchikey": "XEFQLINVKFYRCS-UHFFFAOYSA-N", "smiles": "OC1=C(OC2=CC=C(Cl)C=C2Cl)C=CC(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01516": "Theoretical m/z 74.015103, Mass diff 0 (0.78 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "77.03861": "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "79.0543": "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True", "87.04412": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "99.04417": "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2", "108.98403": "Theoretical m/z 108.983957, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(Cl)C=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "114.99461": "Theoretical m/z 114.995067, Mass diff 0 (0 ppm), Formula C5H4ClO", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "131.99739": "Theoretical m/z 132, Mass diff 0.002 (0 ppm), Formula C11", "132.96074": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.98941": "Theoretical m/z 142.989429, Mass diff 0 (0.13 ppm), SMILES *OC1=CC=C(Cl)C=C1O, Annotation [C6H5ClO2-H]+, Rule of HR True", "155.04933": "Theoretical m/z 155.04969, Mass diff 0 (0 ppm), Formula C11H7O", "172.96693": "Theoretical m/z 172.969158, Mass diff 0.002 (0 ppm), Formula C5H8Cl3", "189.01002": "Theoretical m/z 189.010717, Mass diff 0 (0 ppm), Formula C11H6ClO", "192.98048": "Theoretical m/z 192.98231, Mass diff 0.001 (0 ppm), Formula C7H7Cl2O2", "200.97318": "Theoretical m/z 200.974332, Mass diff 0.001 (0 ppm), Formula C11H2ClO2", "217.00513": "Theoretical m/z 217.00509, Mass diff 0 (0.18 ppm), SMILES *C1=CC=C(OC2=CC=C(Cl)C=C2O)C(*)=C1, Annotation [C12H9ClO2-3H]+, Rule of HR True", "252.98207": "Theoretical m/z 252.981769, Mass diff 0 (1.19 ppm), SMILES *C1=CC(Cl)=CC=C1OC2=CC=C(Cl)C=C2O, Annotation [C12H8Cl2O2-H]+, Rule of HR True", "287.95074": "Theoretical m/z 287.950623, Mass diff 0 (0.41 ppm), SMILES ClC1=CC=C(OC2=CC=C(Cl)C=C2O)C(Cl)=C1, Annotation [C12H7Cl3O2]+, Rule of HR False"}, "num_peaks": "93", "compound_name": "Triclosan", "retention_time": null, "retention_index": 2122.8, "precursor_mz": 287.95074, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.04685, 16633.0], [74.01516, 13175.0], [75.02615, 14958.0], [76.03084, 2431.0], [77.03861, 3137.0], [79.0543, 13330.0], [79.92556, 1179.0], [80.91583, 4514.0], [81.06997, 2815.0], [81.92362, 2482.0], [83.08562, 8252.0], [85.99185, 17787.0], [87.04412, 13473.0], [89.03864, 4033.0], [92.05759, 4560.0], [93.94132, 1246.0], [97.9918, 1979.0], [99.04417, 4352.0], [101.05977, 6972.0], [108.98403, 12560.0], [109.1012, 3077.0], [113.98679, 17617.0], [114.99461, 28853.0], [115.05424, 2524.0], [115.9839, 2684.0], [116.06207, 2004.0], [116.99161, 10363.0], [117.06992, 1298.0], [118.07759, 1860.0], [119.08554, 1861.0], [121.06488, 2984.0], [129.06981, 1717.0], [131.0856, 1295.0], [131.99739, 2103.0], [132.96074, 5163.0], [133.10126, 1305.0], [136.0883, 1223.0], [141.0697, 2440.0], [142.98941, 9641.0], [143.1067, 7522.0], [145.96848, 47289.0], [147.06569, 2189.0], [147.96553, 37978.0], [148.96875, 1227.0], [149.96256, 6569.0], [152.06203, 2854.0], [155.04933, 13762.0], [157.12207, 2282.0], [161.96344, 3200.0], [162.02301, 8798.0], [163.9605, 3363.0], [165.06985, 2684.0], [169.03465, 2190.0], [171.95177, 1154.0], [172.96693, 2603.0], [173.94983, 2545.0], [178.07754, 1113.0], [181.06474, 2727.0], [183.08048, 3810.0], [184.0882, 1266.0], [185.15334, 1211.0], [189.01002, 12766.0], [192.98048, 1117.0], [193.04993, 1148.0], [195.9839, 1406.0], [196.97514, 1406.0], [197.13252, 1603.0], [200.97318, 1653.0], [208.03184, 1515.0], [211.06055, 4096.0], [217.00513, 6298.0], [218.01298, 76295.0], [219.01636, 12735.0], [220.01001, 31464.0], [221.0136, 5755.0], [239.09511, 4953.0], [241.09172, 1803.0], [241.21603, 1715.0], [251.97409, 17726.0], [252.98207, 27700.0], [253.97113, 13178.0], [254.97897, 19161.0], [255.2321, 7201.0], [265.01981, 1155.0], [266.99933, 2349.0], [283.0307, 3000.0], [287.00674, 2282.0], [287.95074, 105160.0], [288.95429, 9821.0], [289.94778, 99377.0], [290.95123, 15124.0], [291.94488, 25350.0], [400.98502, 2332.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H11N3O", "inchikey": "MCPKSFINULVDNX-UHFFFAOYSA-N", "smiles": "CC1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.03082": "Theoretical m/z 76.030753, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.03864": "Theoretical m/z 77.038578, Mass diff 0 (0.81 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04651": "Theoretical m/z 78.046403, Mass diff 0 (1.37 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "91.04177": "Theoretical m/z 91.041647, Mass diff 0 (1.35 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-2H]+, Rule of HR False", "92.04958": "Theoretical m/z 92.049472, Mass diff 0 (1.17 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-H]+, Rule of HR True", "93.05743": "Theoretical m/z 93.057297, Mass diff 0 (1.42 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N]+, Rule of HR False", "94.04144": "Theoretical m/z 94.041313, Mass diff 0 (1.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.04927": "Theoretical m/z 95.049141, Mass diff 0 (1.36 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.07001": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05433": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04771": "Theoretical m/z 119.047799, Mass diff 0 (0.75 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3]+, Rule of HR False", "120.05561": "Theoretical m/z 120.055624, Mass diff 0 (0.12 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True", "128.0621": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "130.06523": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "141.06995": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "154.06519": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06044": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "166.06523": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "168.08078": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "180.08086": "Theoretical m/z 180.08078, Mass diff 0 (0.44 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "182.0601": "Theoretical m/z 182.060589, Mass diff 0 (0 ppm), Formula C12H8NO", "196.07574": "Theoretical m/z 196.076239, Mass diff 0 (0 ppm), Formula C13H10NO", "224.08197": "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O", "225.0898": "Theoretical m/z 225.089661, Mass diff 0 (0.62 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C, Annotation [C13H11N3O]+, Rule of HR False"}, "num_peaks": "29", "compound_name": "Drometrizole", "retention_time": null, "retention_index": 2085.6, "precursor_mz": 225.0898, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[76.03082, 15009.0], [77.03864, 33079.0], [78.04651, 48189.0], [91.04177, 73799.0], [92.04958, 85947.0], [93.05743, 117864.0], [94.04144, 13541.0], [95.04927, 12490.0], [105.07001, 20705.0], [115.05433, 23509.0], [119.04771, 15500.0], [120.05561, 29154.0], [128.0621, 18543.0], [130.06523, 11866.0], [141.06995, 20135.0], [154.06519, 142192.0], [155.06044, 34708.0], [166.06523, 15144.0], [167.07303, 129768.0], [168.08078, 249176.0], [169.08423, 47360.0], [180.08086, 15626.0], [182.0601, 28026.0], [196.07574, 145844.0], [197.07906, 23997.0], [224.08197, 120301.0], [225.0898, 1182014.0], [226.04201, 13272.0], [226.09306, 178902.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H22O", "inchikey": "HEOCBCNFKCOKBX-SDNWHVSQSA-N", "smiles": "CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.03079": "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04649": "Theoretical m/z 78.046403, Mass diff 0 (1.12 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "79.0543": "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "81.06997": "Theoretical m/z 81.069878, Mass diff 0 (1.14 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08556": "Theoretical m/z 83.085527, Mass diff 0 (0.4 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True", "89.03864": "Theoretical m/z 89.038575, Mass diff 0 (0.72 ppm), SMILES *C1=CC=C(C=C1)C(*)*, Annotation [C7H8-3H]+, Rule of HR True", "90.04641": "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05433": "Theoretical m/z 91.054226, Mass diff 0 (1.15 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "92.06214": "Theoretical m/z 92.062052, Mass diff 0 (0.96 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.07002": "Theoretical m/z 93.069877, Mass diff 0 (1.54 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04143": "Theoretical m/z 94.041313, Mass diff 0 (1.24 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08562": "Theoretical m/z 95.085527, Mass diff 0 (0.98 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True", "102.04648": "Theoretical m/z 102.046401, Mass diff 0 (0.78 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-2H]+, Rule of HR False", "103.05432": "Theoretical m/z 103.054226, Mass diff 0 (0.92 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-H]+, Rule of HR True", "104.06216": "Theoretical m/z 104.062048, Mass diff 0 (1.07 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-2H]+, Rule of HR False", "105.06999": "Theoretical m/z 105.069873, Mass diff 0 (1.11 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-H]+, Rule of HR True", "106.0778": "Theoretical m/z 106.077698, Mass diff 0 (0.96 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10]+, Rule of HR False", "107.08559": "Theoretical m/z 107.085524, Mass diff 0 (0.62 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10+H]+, Rule of HR True", "108.09341": "Theoretical m/z 108.09335, Mass diff 0 (0.56 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10125": "Theoretical m/z 109.101175, Mass diff 0 (0.69 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True", "113.0387": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05432": "Theoretical m/z 115.054223, Mass diff 0 (0.84 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-3H]+, Rule of HR True", "116.06212": "Theoretical m/z 116.062048, Mass diff 0 (0.62 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-2H]+, Rule of HR False", "117.06991": "Theoretical m/z 117.069873, Mass diff 0 (0.31 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-H]+, Rule of HR True", "119.08562": "Theoretical m/z 119.085524, Mass diff 0 (0.81 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10+H]+, Rule of HR True", "120.05718": "Theoretical m/z 120.056963, Mass diff 0 (1.81 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-6H]+, Rule of HR False", "121.10126": "Theoretical m/z 121.10118, Mass diff 0 (0.66 ppm), SMILES *C(*)(*)C1CCC(*)(C)C1(C)C, Annotation [C9H18-5H]+, Rule of HR True", "122.07273": "Theoretical m/z 122.072613, Mass diff 0 (0.96 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-4H]+, Rule of HR False", "127.05426": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "128.06213": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06993": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.0856": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.05708": "Theoretical m/z 132.056962, Mass diff 0 (0.9 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O]+, Rule of HR False", "133.06486": "Theoretical m/z 133.064787, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O+H]+, Rule of HR True", "134.10901": "Theoretical m/z 134.109005, Mass diff 0 (0.04 ppm), SMILES *C=C(*)C1CCC(*)(C)C1(C)C, Annotation [C10H18-4H]+, Rule of HR False", "139.05428": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06995": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.0856": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.06488": "Theoretical m/z 145.064792, Mass diff 0 (0.6 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O-H]+, Rule of HR True", "146.07269": "Theoretical m/z 146.072617, Mass diff 0 (0.5 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O]+, Rule of HR False", "147.08049": "Theoretical m/z 147.080442, Mass diff 0 (0.32 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O+H]+, Rule of HR True", "149.09615": "Theoretical m/z 149.096088, Mass diff 0 (0.42 ppm), SMILES *C=C1C(=O)C2(*)CCC1C2(C)C, Annotation [C10H14O-H]+, Rule of HR True", "153.0699": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08554": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.06482": "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O", "159.0805": "Theoretical m/z 159.08099, Mass diff 0 (0 ppm), Formula C11H11O", "165.06993": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "166.07779": "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10", "167.08554": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "169.0648": "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O", "169.10121": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "171.08046": "Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O", "178.0778": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08548": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.10112": "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13", "183.11685": "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15", "185.1326": "Theoretical m/z 185.133026, Mass diff 0 (0 ppm), Formula C14H17", "189.06982": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "191.08557": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "193.10118": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "195.11682": "Theoretical m/z 195.116826, Mass diff 0 (0.03 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-7H]+, Rule of HR True", "197.09608": "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O", "199.14818": "Theoretical m/z 199.148126, Mass diff 0 (0.27 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-3H]+, Rule of HR True", "209.13272": "Theoretical m/z 209.132476, Mass diff 0 (1.17 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C2CCC(*)(*)C2(C)C, Annotation [C16H22-5H]+, Rule of HR True", "211.11182": "Theoretical m/z 211.111749, Mass diff 0 (0.34 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-3H]+, Rule of HR True", "211.14821": "Theoretical m/z 211.148132, Mass diff 0 (0.37 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True", "213.12762": "Theoretical m/z 213.127399, Mass diff 0 (1.04 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-H]+, Rule of HR True", "221.13269": "Theoretical m/z 221.133026, Mass diff 0 (0 ppm), Formula C17H17", "223.14825": "Theoretical m/z 223.148676, Mass diff 0 (0 ppm), Formula C17H19", "225.12749": "Theoretical m/z 225.127399, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1)C=C2C(=O)C3(*)CCC2C3(C)C, Annotation [C16H18O-H]+, Rule of HR True", "239.14314": "Theoretical m/z 239.143039, Mass diff 0 (0.42 ppm), SMILES *C12C(=O)C(=CC3=CC=C(C=C3)C)C(CC1)C2(C)C, Annotation [C17H20O-H]+, Rule of HR True", "253.15889": "Theoretical m/z 253.158685, Mass diff 0 (0.81 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(=O)[C](C)CC[CH]C(*)(C)C, Annotation [C18H24O-3H]+, Rule of HR True", "254.16666": "Theoretical m/z 254.16652, Mass diff 0 (0.55 ppm), SMILES O=C1C(=CC2=CC=C(C=C2)C)C3CCC1(C)C3(C)C, Annotation [C18H22O]+, Rule of HR False"}, "num_peaks": "118", "compound_name": "Enzacamene", "retention_time": null, "retention_index": 2079.0, "precursor_mz": 254.16666, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02613, 11373.0], [76.03079, 16087.0], [77.03863, 54017.0], [78.04649, 22865.0], [79.0543, 64085.0], [81.06997, 15148.0], [83.08556, 10080.0], [89.03864, 49966.0], [90.04641, 5802.0], [91.05433, 135182.0], [92.06214, 34007.0], [93.07002, 73428.0], [94.04143, 43089.0], [95.08562, 72691.0], [96.03384, 16227.0], [96.08894, 7883.0], [102.04648, 27576.0], [103.05432, 26634.0], [104.06216, 11120.0], [105.06999, 206161.0], [106.0778, 88693.0], [107.08559, 39853.0], [108.09341, 58614.0], [109.10125, 15300.0], [113.0387, 5968.0], [115.05432, 287582.0], [116.06212, 69272.0], [117.06991, 52335.0], [118.07776, 9759.0], [119.08562, 69386.0], [120.05718, 23857.0], [121.10126, 40877.0], [122.07273, 5077.0], [126.04635, 19433.0], [127.05426, 30656.0], [128.06213, 502466.0], [129.06993, 198636.0], [130.07784, 47603.0], [131.0856, 40646.0], [132.05708, 37991.0], [133.06486, 50197.0], [134.10901, 8960.0], [139.05428, 29530.0], [141.06995, 243143.0], [142.07779, 102914.0], [143.0856, 240917.0], [144.08899, 53147.0], [145.06488, 74720.0], [146.07269, 18668.0], [147.08049, 30500.0], [148.0883, 71357.0], [149.04494, 16092.0], [149.09615, 120414.0], [150.09953, 11086.0], [151.02422, 10148.0], [152.06206, 75947.0], [153.0699, 115826.0], [154.07773, 82011.0], [155.08554, 474694.0], [156.08894, 98898.0], [157.06482, 212754.0], [158.06822, 26747.0], [159.0805, 8626.0], [162.10411, 13263.0], [164.062, 5303.0], [165.06993, 118712.0], [166.07779, 45833.0], [167.08554, 68308.0], [168.09334, 86395.0], [169.0648, 22206.0], [169.10121, 380428.0], [170.10907, 197125.0], [171.08046, 178555.0], [172.0883, 99010.0], [173.09174, 10575.0], [178.0778, 33904.0], [179.08548, 42346.0], [180.09348, 19040.0], [181.10112, 78620.0], [182.1091, 30888.0], [183.11685, 283506.0], [184.12019, 76726.0], [185.1326, 37217.0], [189.06982, 6271.0], [191.08557, 7847.0], [192.09325, 5846.0], [193.10118, 21978.0], [194.10936, 8930.0], [195.11682, 34130.0], [196.12472, 63633.0], [197.09608, 82573.0], [198.14032, 69150.0], [199.14818, 17324.0], [206.10913, 15647.0], [207.03249, 10277.0], [207.1022, 6200.0], [209.13272, 15858.0], [210.10408, 7057.0], [211.06059, 5893.0], [211.11182, 74789.0], [211.14821, 281095.0], [212.11972, 86130.0], [213.12762, 11781.0], [221.13269, 47438.0], [222.13603, 6735.0], [223.14825, 30175.0], [224.11958, 5039.0], [225.043, 13026.0], [225.12749, 32823.0], [226.17166, 102893.0], [227.02219, 7074.0], [227.17506, 15899.0], [236.15613, 10882.0], [239.14314, 254460.0], [240.14645, 47499.0], [253.15889, 13939.0], [254.16666, 369947.0], [255.16995, 72293.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H24ClN3O", "inchikey": "UWSMKYBKUPAEJQ-UHFFFAOYSA-N", "smiles": "CC(C)(C)C1=CC(N2N=C3C=CC(Cl)=CC3=N2)=C(O)C(=C1)C(C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.01825": "Theoretical m/z 76.018724, Mass diff 0 (0 ppm), Formula C5H2N", "77.03862": "Theoretical m/z 77.038575, Mass diff 0 (0.58 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-3H]+, Rule of HR True", "79.0543": "Theoretical m/z 79.054226, Mass diff 0 (0.94 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-H]+, Rule of HR True", "90.03394": "Theoretical m/z 90.033822, Mass diff 0 (1.31 ppm), SMILES *N=C1C=CC(*)=CC1(*)*, Annotation [C6H7N-3H]+, Rule of HR True", "91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "98.99956": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "103.0543": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06995": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06215": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.0699": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "126.01059": "Theoretical m/z 126.010502, Mass diff 0 (0.7 ppm), SMILES *N=C1C=CC(Cl)=CC1(*)*, Annotation [C6H6ClN-H]+, Rule of HR True", "128.06212": "Theoretical m/z 128.062044, Mass diff 0 (0.59 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False", "129.06993": "Theoretical m/z 129.069869, Mass diff 0 (0.47 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True", "130.06517": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.08569": "Theoretical m/z 131.085519, Mass diff 0 (1.3 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True", "133.0649": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "145.06482": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "147.08044": "Theoretical m/z 147.080438, Mass diff 0 (0.01 ppm), SMILES *C=1C=C(C=C(*)C1O)C(C)(C)C, Annotation [C10H14O-3H]+, Rule of HR True", "154.0166": "Theoretical m/z 154.016645, Mass diff 0 (0.29 ppm), SMILES *N1N=C2C=CC(Cl)=CC2=N1, Annotation [C6H4ClN3+H]+, Rule of HR True", "258.04285": "Theoretical m/z 258.043415, Mass diff 0 (0 ppm), Formula C13H9ClN3O", "286.07428": "Theoretical m/z 286.074176, Mass diff 0 (0.36 ppm), SMILES *C=1C=C(C=C(C1O)N2N=C3C=CC(Cl)=CC3=N2)C(*)(C)C, Annotation [C15H14ClN3O-H]+, Rule of HR True", "300.06085": "Theoretical m/z 300.058002, Mass diff -0.003 (0 ppm), Formula C20H11ClN", "314.1055": "Theoretical m/z 314.106015, Mass diff 0 (0 ppm), Formula C17H17ClN3O", "342.13669": "Theoretical m/z 342.136768, Mass diff 0 (0.23 ppm), SMILES *C(C=1C=C(C(O)=C(C1)C(C)(C)C)N2N=C3C=CC(Cl)=CC3=N2)(C)C, Annotation [C19H22ClN3O-H]+, Rule of HR True", "357.16022": "Theoretical m/z 357.160249, Mass diff 0 (0.08 ppm), SMILES ClC=1C=CC2=NN(N=C2C1)C3=CC(=CC(=C3O)C(C)(C)C)C(C)(C)C, Annotation [C20H24ClN3O]+, Rule of HR False"}, "num_peaks": "40", "compound_name": "2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol", "retention_time": null, "retention_index": 2652.8, "precursor_mz": 357.16022, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[76.01825, 16597.0], [77.03862, 17372.0], [79.0543, 17890.0], [90.03394, 25865.0], [91.05431, 60624.0], [98.99956, 13350.0], [103.0543, 27770.0], [105.06995, 63689.0], [115.05428, 39840.0], [116.06215, 16063.0], [117.0699, 22306.0], [119.08559, 15347.0], [126.01059, 26033.0], [128.06212, 21367.0], [129.06993, 22296.0], [130.06517, 15165.0], [131.08569, 22988.0], [133.0649, 60858.0], [144.53047, 18455.0], [145.06482, 14388.0], [147.08044, 15003.0], [149.54082, 21034.0], [154.0166, 16004.0], [258.04285, 30544.0], [260.04019, 12594.0], [286.07428, 192635.0], [287.07794, 31549.0], [288.07138, 62836.0], [300.06085, 13024.0], [307.168, 13054.0], [314.1055, 38367.0], [316.10306, 13733.0], [342.13669, 1229530.0], [343.14023, 245419.0], [344.13367, 393264.0], [345.13727, 77896.0], [357.16022, 196321.0], [358.16394, 41554.0], [359.15714, 62894.0], [360.16037, 13107.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H25N3O", "inchikey": "IYAZLDLPUNDVAG-UHFFFAOYSA-N", "smiles": "CC(C)(C)CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True", "91.05432": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "103.05431": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06998": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "120.05559": "Theoretical m/z 120.055624, Mass diff 0 (0.28 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True", "133.06488": "Theoretical m/z 133.064798, Mass diff 0 (0.62 ppm), SMILES *C1=CC(=CC=C1O)C(*)(C)C, Annotation [C9H12O-3H]+, Rule of HR True", "180.08072": "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "224.08188": "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O", "252.11322": "Theoretical m/z 252.113132, Mass diff 0 (0.35 ppm), SMILES *C(C1=CC=C(O)C(=C1)N2N=C3C=CC=CC3=N2)(C)C, Annotation [C15H15N3O-H]+, Rule of HR True", "323.19928": "Theoretical m/z 323.199219, Mass diff 0 (0.19 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C(C)(C)CC(C)(C)C, Annotation [C20H25N3O]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Octrizole", "retention_time": null, "retention_index": 2571.9, "precursor_mz": 323.19928, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03863, 18782.0], [78.04645, 13174.0], [79.05428, 27769.0], [91.05432, 29870.0], [103.05431, 19258.0], [105.06998, 75131.0], [120.05559, 15106.0], [133.06488, 100462.0], [167.05553, 15075.0], [180.08072, 11571.0], [224.08188, 61851.0], [251.10548, 17409.0], [252.11322, 1118239.0], [253.11659, 186776.0], [254.11986, 13450.0], [323.19928, 15937.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl4O", "inchikey": "PDMFRPIFZAKMLH-UHFFFAOYSA-N", "smiles": "ClC1=CC2=C(C3=C(O2)C=CC(Cl)=C3Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"85.0072": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98404": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "109.00731": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "111.02292": "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3", "120.98405": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "135.02278": "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3", "168.98372": "Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl", "170.99954": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "204.96072": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "240.93722": "Theoretical m/z 240.937858, Mass diff 0 (0 ppm), Formula C11H4Cl3", "244.93149": "Theoretical m/z 244.932773, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O", "303.90103": "Theoretical m/z 303.901093, Mass diff 0 (0.21 ppm), SMILES ClC=1C=C(Cl)C2=C(OC3=CC=C(Cl)C(Cl)=C32)C1, Annotation [C12H4Cl4O]+, Rule of HR False"}, "num_peaks": "51", "compound_name": "1,2,7,9-Tetrachlorodibenzofuran", "retention_time": null, "retention_index": 2336.9, "precursor_mz": 303.90103, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.98778, 6354.0], [73.04684, 6567.0], [85.0072, 3732.0], [85.06484, 4142.0], [86.0151, 8197.0], [94.04139, 4548.0], [96.98404, 3548.0], [98.01514, 5514.0], [109.00731, 5181.0], [110.01517, 10468.0], [111.02292, 4622.0], [120.46843, 15384.0], [120.98405, 7733.0], [121.46689, 14033.0], [122.46525, 3680.0], [134.01515, 8360.0], [135.02278, 9110.0], [136.03082, 3552.0], [149.04483, 4254.0], [151.02409, 4221.0], [151.9502, 9670.0], [152.94872, 11888.0], [153.06978, 4280.0], [153.94743, 6322.0], [168.98372, 5545.0], [170.99954, 66643.0], [172.00293, 7376.0], [172.9966, 21538.0], [204.96072, 15944.0], [205.96837, 22104.0], [206.95769, 12364.0], [207.96562, 14000.0], [225.04291, 4937.0], [229.00153, 5594.0], [233.96333, 7487.0], [240.93722, 99399.0], [241.94058, 9630.0], [242.93437, 94620.0], [243.93771, 11897.0], [244.93149, 28975.0], [268.97846, 5468.0], [269.94031, 6425.0], [270.92926, 4632.0], [271.93719, 6699.0], [303.90103, 260618.0], [304.90427, 34421.0], [305.8981, 334570.0], [306.90143, 42077.0], [307.89508, 156830.0], [308.89838, 20926.0], [309.89236, 33012.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "PYZHTHZEHQHHEN-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00726": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "109.00734": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "121.00729": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "132.98401": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "142.94492": "Theoretical m/z 142.944986, Mass diff 0 (0.46 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "180.98383": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "204.96042": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "216.96072": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "286.8985": "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4", "356.83582": "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=C(Cl)C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.80484": "Theoretical m/z 391.804902, Mass diff 0 (0.16 ppm), SMILES ClC1=CC(Cl)=C(C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "111", "compound_name": "2,2',3,4,5,5',6-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2425.2, "precursor_mz": 391.80484, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.0468, 20803.0], [74.01508, 8349.0], [75.0261, 6456.0], [77.03856, 6348.0], [78.9178, 8668.0], [79.05423, 6471.0], [80.91576, 7084.0], [83.08552, 6651.0], [85.00726, 13657.0], [89.98778, 8828.0], [90.49174, 8445.0], [91.05425, 5979.0], [98.01511, 16245.0], [107.97599, 18060.0], [108.48001, 22263.0], [108.97455, 8441.0], [109.00734, 24394.0], [109.47858, 6054.0], [109.97312, 10266.0], [117.93704, 8905.0], [119.93414, 8180.0], [119.97614, 9775.0], [121.00729, 8239.0], [122.01498, 19565.0], [125.46046, 6226.0], [125.96446, 65419.0], [126.96298, 69545.0], [127.4647, 12707.0], [127.96149, 20839.0], [131.97606, 12389.0], [132.98401, 14981.0], [133.97318, 9984.0], [141.9371, 13479.0], [142.94492, 23957.0], [143.94344, 51923.0], [143.97601, 17709.0], [144.94188, 18971.0], [146.01502, 43687.0], [147.06561, 18438.0], [149.0448, 9154.0], [160.93324, 77641.0], [161.93175, 136228.0], [162.43349, 19574.0], [162.93025, 70496.0], [163.92877, 28645.0], [165.9371, 9878.0], [167.97618, 6187.0], [178.41757, 9843.0], [178.91219, 16019.0], [179.41629, 13981.0], [179.91077, 10258.0], [179.9761, 17189.0], [180.41475, 7403.0], [180.98383, 8678.0], [181.99159, 47999.0], [182.99489, 12459.0], [183.98874, 20397.0], [195.90208, 11277.0], [196.90062, 26997.0], [197.89903, 26065.0], [198.89761, 15484.0], [204.96042, 6498.0], [209.01154, 10182.0], [215.95276, 26088.0], [216.96072, 27709.0], [217.94971, 25120.0], [218.95767, 19208.0], [225.91385, 6540.0], [227.02205, 8703.0], [227.91083, 12860.0], [234.97096, 12098.0], [251.92938, 204565.0], [252.93257, 7752.0], [253.92644, 231729.0], [254.92966, 24022.0], [255.92352, 75780.0], [256.92679, 5940.0], [257.92053, 7713.0], [281.05112, 6353.0], [285.8905, 22202.0], [286.8985, 44814.0], [287.88754, 7511.0], [288.89548, 53191.0], [289.90372, 24319.0], [290.89264, 32911.0], [299.06155, 6560.0], [321.86697, 285142.0], [322.86963, 16682.0], [323.86395, 579819.0], [324.8671, 53344.0], [325.86102, 360307.0], [326.86414, 19326.0], [327.85797, 112298.0], [329.85501, 12438.0], [356.83582, 130115.0], [358.83295, 275554.0], [359.83771, 21116.0], [360.82993, 219693.0], [361.83466, 25148.0], [362.827, 59229.0], [363.83261, 11157.0], [364.8241, 21953.0], [391.80484, 177578.0], [393.80176, 427647.0], [395.7988, 442617.0], [396.80209, 29585.0], [397.79581, 231105.0], [398.79929, 11337.0], [399.79297, 69810.0], [400.79651, 9674.0], [401.78986, 12786.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3", "inchikey": "IHIDFKLAWYPTKB-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C(=C1)Cl)C2=CC=C(C=C2)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01512": "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02299": "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "96.98406": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98406": "Theoretical m/z 108.983957, Mass diff 0 (0.95 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02292": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "125.03861": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "146.9996": "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl", "149.03857": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "185.01515": "Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C=1C=CC(=CC1)C=2C(*)=CC=CC2Cl, Annotation [C12H9Cl-3H]+, Rule of HR True", "220.99202": "Theoretical m/z 220.991932, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True", "255.96082": "Theoretical m/z 255.960786, Mass diff 0 (0.13 ppm), SMILES ClC=1C=CC(=CC1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H7Cl3]+, Rule of HR False"}, "num_peaks": "54", "compound_name": "2,4,6-Trichlorobiphenyl", "retention_time": null, "retention_index": 1796.7, "precursor_mz": 255.96082, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01512, 240983.0], [75.02299, 532192.0], [85.00729, 105208.0], [86.0151, 142091.0], [87.02296, 83191.0], [92.00349, 158171.0], [93.01135, 379941.0], [93.06997, 180309.0], [94.0414, 118311.0], [94.07775, 93957.0], [95.08559, 93738.0], [96.98406, 104630.0], [98.01518, 342912.0], [99.02296, 214294.0], [106.51048, 93264.0], [108.98406, 102754.0], [109.99184, 497696.0], [110.99033, 374867.0], [122.01512, 175750.0], [123.02292, 213084.0], [124.03085, 89742.0], [125.03861, 90553.0], [146.9996, 103798.0], [147.06561, 109760.0], [149.03857, 291605.0], [150.04637, 1766477.0], [151.05412, 864407.0], [152.05749, 89527.0], [160.00737, 118048.0], [169.06474, 263277.0], [178.96474, 89327.0], [179.06033, 177086.0], [184.00746, 145972.0], [185.01515, 158052.0], [186.02303, 6019998.0], [187.02635, 805398.0], [188.02004, 1977181.0], [189.02336, 254876.0], [203.02576, 83349.0], [213.0213, 120860.0], [219.98413, 495442.0], [220.99202, 785101.0], [221.98114, 413820.0], [222.98906, 521690.0], [223.99228, 107598.0], [224.98604, 88073.0], [239.00105, 101582.0], [255.96082, 7689247.0], [256.9642, 1088212.0], [257.95782, 7290703.0], [258.96121, 963191.0], [259.9549, 2322418.0], [260.95825, 291612.0], [261.95203, 252452.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H2Cl8", "inchikey": "HHXNVASVVVNNDG-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"85.00732": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "94.96837": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "109.00726": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "119.9994": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "133.00742": "Theoretical m/z 133.007825, Mass diff 0 (0 ppm), Formula C11H", "142.94501": "Theoretical m/z 142.944986, Mass diff 0 (0.17 ppm), SMILES *C1=C(*)C(Cl)=CC=C1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "145.00723": "Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H", "180.98384": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "212.88263": "Theoretical m/z 212.882694, Mass diff 0 (0.3 ppm), SMILES *C=1C(*)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True", "214.94499": "Theoretical m/z 214.94553, Mass diff 0 (0 ppm), Formula C12HCl2", "250.92181": "Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3", "320.8591": "Theoretical m/z 320.859913, Mass diff 0 (0 ppm), Formula C12H2Cl5", "390.79776": "Theoretical m/z 390.797077, Mass diff 0.001 (1.75 ppm), SMILES *C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C=2C(Cl)=CC=C(Cl)C2Cl, Annotation [C12H3Cl7-H]+, Rule of HR True", "425.76611": "Theoretical m/z 425.765931, Mass diff 0 (0.42 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H2Cl8]+, Rule of HR False"}, "num_peaks": "189", "compound_name": "2,2',3,3',4,5',6,6'-Octachlorobiphenyl", "retention_time": null, "retention_index": 2473.0, "precursor_mz": 425.76611, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[79.05426, 27586.0], [80.06208, 19331.0], [83.08553, 27022.0], [83.97617, 29864.0], [85.00732, 30225.0], [85.10123, 18890.0], [89.98786, 69114.0], [90.49177, 28120.0], [94.96837, 19182.0], [103.05421, 22009.0], [107.47224, 64716.0], [107.97614, 107505.0], [108.47074, 40743.0], [109.00726, 70894.0], [109.10123, 68684.0], [109.97316, 30321.0], [110.10456, 21068.0], [119.9994, 50497.0], [122.01518, 26284.0], [124.95669, 18175.0], [126.45906, 53027.0], [131.97617, 46700.0], [133.00742, 21176.0], [133.97333, 22666.0], [139.14807, 18794.0], [141.06984, 81948.0], [142.0777, 76202.0], [142.44109, 34112.0], [142.94501, 163849.0], [143.08551, 38967.0], [143.43953, 51866.0], [143.94353, 340929.0], [143.97614, 72716.0], [144.44514, 46383.0], [144.94211, 144260.0], [145.00723, 23088.0], [145.9406, 28796.0], [146.015, 76949.0], [152.06201, 48449.0], [153.06979, 136820.0], [154.07768, 69625.0], [155.08545, 297950.0], [155.97609, 71136.0], [156.09331, 114348.0], [157.97299, 19890.0], [159.92555, 45353.0], [160.92375, 75938.0], [161.13242, 69707.0], [161.92256, 41453.0], [163.14806, 73260.0], [165.06982, 202704.0], [166.07768, 42634.0], [167.08545, 180807.0], [168.09332, 101610.0], [169.10109, 694668.0], [170.10445, 142134.0], [171.11673, 137438.0], [172.12012, 37279.0], [175.14801, 19825.0], [176.1559, 41599.0], [177.16371, 40634.0], [177.91374, 268655.0], [178.4154, 33808.0], [178.91226, 133436.0], [179.08537, 136058.0], [179.41383, 55105.0], [179.9108, 389281.0], [179.97592, 55102.0], [180.09329, 54353.0], [180.41243, 54955.0], [180.9093, 118996.0], [180.98384, 56713.0], [181.10103, 173318.0], [181.90784, 46311.0], [181.97322, 32086.0], [182.10889, 26317.0], [183.11674, 509802.0], [184.12009, 112250.0], [185.13236, 114292.0], [186.13968, 44449.0], [190.07767, 38556.0], [190.1676, 838155.0], [191.08545, 36612.0], [191.93405, 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86295.0], [250.92181, 121754.0], [251.91103, 49901.0], [253.19513, 55496.0], [254.19795, 42747.0], [254.91574, 34386.0], [268.93234, 20059.0], [269.22073, 162034.0], [273.84891, 33886.0], [279.21063, 17843.0], [281.22656, 199358.0], [285.89044, 327277.0], [286.89383, 91979.0], [287.88751, 446306.0], [288.89069, 98325.0], [289.88458, 218972.0], [290.88803, 46692.0], [291.88196, 88833.0], [297.84799, 24849.0], [307.24197, 18507.0], [309.2576, 426501.0], [310.26044, 145286.0], [319.85141, 36596.0], [320.8591, 114896.0], [321.8486, 71800.0], [322.85638, 22803.0], [323.86307, 65387.0], [324.85339, 105331.0], [326.85062, 40742.0], [335.27301, 18607.0], [337.289, 201784.0], [349.28839, 22541.0], [355.82809, 488848.0], [356.83151, 100301.0], [357.82507, 883249.0], [358.8284, 162227.0], [359.82217, 650631.0], [360.82538, 156822.0], [361.81924, 183510.0], [362.82257, 55454.0], [363.81616, 99003.0], [365.3201, 290424.0], [390.79776, 88649.0], [392.79419, 133375.0], [393.80002, 18889.0], [394.79114, 104713.0], [395.79706, 44485.0], [396.7883, 92216.0], [398.78491, 32389.0], [410.39124, 19141.0], [425.76611, 184224.0], [426.76935, 75381.0], [427.76276, 1402259.0], [428.76608, 195587.0], [429.75974, 1711690.0], [430.763, 57542.0], [431.75684, 1092960.0], [432.76032, 145693.0], [433.7536, 243125.0], [434.75699, 52471.0], [435.75064, 35264.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10Cl12", "inchikey": "GVYLCNUFSHDAAW-UHFFFAOYSA-N", "smiles": "C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "num_peaks": "86", "compound_name": "Mirex", "retention_time": null, "retention_index": 2586.7, "precursor_mz": 512.64551, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[94.96834, 231901.0], [95.96679, 126761.0], [105.93711, 88933.0], [112.45268, 97699.0], [113.45122, 98670.0], [116.90597, 399267.0], [117.93709, 138020.0], [118.90304, 580398.0], [118.9683, 136787.0], [119.93417, 90483.0], [119.99946, 233471.0], [120.90007, 142332.0], [129.93716, 356842.0], [130.93568, 199256.0], [131.93417, 280617.0], [140.90594, 594941.0], [141.93713, 197128.0], [142.903, 667466.0], [143.93416, 130109.0], [144.90006, 189489.0], [148.42004, 95552.0], [153.93707, 143383.0], [154.90294, 69390.0], [155.93411, 101282.0], [164.90588, 445254.0], [165.90451, 473129.0], [166.90294, 536820.0], [167.93407, 228847.0], [168.89995, 111627.0], [189.937, 273924.0], [190.90289, 100238.0], [191.93407, 207119.0], [200.88251, 362528.0], [201.87181, 178565.0], [202.87959, 338494.0], [204.87663, 103317.0], [224.90591, 108962.0], [226.90298, 92047.0], [234.84367, 2962400.0], [235.84578, 277015.0], [236.84068, 4542710.0], [237.84392, 421664.0], [238.83771, 3008444.0], [239.83984, 258351.0], [240.83473, 892376.0], [241.83685, 72354.0], [242.8318, 147848.0], [259.87488, 300924.0], [260.84091, 91831.0], [261.87189, 402656.0], [262.83816, 73682.0], [263.86905, 199623.0], [269.81265, 3570182.0], [270.81592, 217905.0], [271.80963, 6830630.0], [272.81296, 429664.0], [273.80661, 5130262.0], [274.80994, 336036.0], [275.80356, 2275102.0], [276.80682, 131951.0], [277.80063, 467431.0], [282.8436, 93393.0], [284.84073, 154617.0], [286.83789, 109277.0], [297.8486, 86899.0], [305.81241, 95847.0], [307.80951, 189381.0], [309.80652, 126769.0], [329.81238, 420944.0], [331.80939, 882280.0], [332.81229, 84265.0], [333.80643, 707434.0], [335.8035, 295819.0], [337.80054, 70572.0], [352.78116, 122592.0], [354.77832, 285214.0], [356.77527, 218370.0], [358.77249, 131841.0], [366.77832, 115510.0], [367.78613, 103137.0], [368.77554, 118290.0], [369.78293, 97713.0], [399.75009, 121119.0], [401.74728, 326085.0], [403.74429, 358929.0], [405.7413, 227519.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-CDRYSYESSA-N", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98396": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03858": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04642": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "82.94498": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98396": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99962": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.9996": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96066": "Theoretical m/z 108.960634, Mass diff 0 (0.24 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99955": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96062": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96062": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92163": "Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "146.9762": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "156.93721": "Theoretical m/z 156.937311, Mass diff 0 (0.64 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True", "168.93727": "Theoretical m/z 168.937858, Mass diff 0 (0 ppm), Formula C5H4Cl3", "180.93718": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91392": "Theoretical m/z 216.913995, Mass diff 0 (0.35 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "69", "compound_name": "beta-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1775.6, "precursor_mz": 271.0274, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.98396, 384169.0], [74.01509, 267435.0], [75.02296, 588821.0], [77.03858, 395642.0], [78.04642, 95462.0], [82.94498, 989318.0], [83.9761, 96051.0], [84.98396, 1295101.0], [85.97314, 88069.0], [86.98103, 359906.0], [86.99962, 832796.0], [88.99665, 169236.0], [95.9528, 306359.0], [97.94987, 198817.0], [98.9996, 303620.0], [100.99669, 93585.0], [108.96066, 2580232.0], [109.96398, 100678.0], [110.95768, 2025179.0], [110.99955, 261929.0], [112.00742, 248136.0], [112.9547, 428432.0], [112.99661, 137486.0], [120.96062, 684336.0], [121.96844, 259760.0], [122.95764, 421029.0], [123.96552, 163100.0], [126.99449, 126847.0], [128.00233, 110454.0], [129.0101, 226107.0], [132.96062, 381347.0], [133.96843, 107178.0], [134.95766, 307984.0], [136.97328, 85105.0], [139.00572, 349256.0], [141.00276, 117920.0], [142.92163, 294579.0], [144.91866, 404889.0], [145.96838, 1290939.0], [146.9157, 151827.0], [146.9762, 855403.0], [147.96541, 823903.0], [148.97325, 489367.0], [149.96242, 142266.0], [155.92937, 224069.0], [156.93721, 137466.0], [157.92648, 228874.0], [158.9343, 82047.0], [162.97112, 98488.0], [168.93727, 125504.0], [170.93431, 86533.0], [172.96669, 930803.0], [174.96376, 551988.0], [176.96089, 93954.0], [179.92955, 86736.0], [180.93718, 8005130.0], [181.94054, 631383.0], [182.93419, 7765628.0], [183.93758, 506364.0], [184.93121, 2517101.0], [185.93463, 164683.0], [186.92825, 261587.0], [216.91392, 3001600.0], [217.91725, 269600.0], [218.91092, 3878263.0], [219.91429, 286021.0], [220.90796, 1933846.0], [221.91126, 132336.0], [222.90498, 416786.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-SHFUYGGZSA-N", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98394": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03855": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.0464": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "82.94496": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98394": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.9996": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99959": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96063": "Theoretical m/z 108.960634, Mass diff 0 (0.03 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99952": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96058": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96059": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.9216": "Theoretical m/z 142.921655, Mass diff 0 (0.38 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "146.97614": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "180.93713": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91385": "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "62", "compound_name": "alpha-1,2,3,4,5,6-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1732.4, "precursor_mz": 281.05096, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.98394, 420973.0], [74.01508, 344355.0], [75.02293, 843391.0], [77.03855, 535540.0], [78.0464, 134448.0], [82.94496, 1033768.0], [84.98394, 1498352.0], [86.981, 417274.0], [86.9996, 897496.0], [88.99664, 136765.0], [91.05422, 141238.0], [93.0335, 138418.0], [95.95278, 331149.0], [97.94984, 194848.0], [98.99959, 284293.0], [108.96063, 2122936.0], [110.95766, 1887936.0], [110.99952, 418339.0], [112.0074, 320416.0], [112.95468, 384484.0], [120.96058, 866780.0], [121.96836, 235192.0], [122.95761, 529711.0], [126.99446, 199962.0], [128.00227, 215272.0], [129.0101, 309819.0], [132.96059, 347078.0], [133.96838, 129866.0], [134.95761, 296741.0], [139.00569, 506250.0], [141.00273, 159056.0], [142.9216, 246338.0], [144.91866, 470445.0], [145.96834, 1843600.0], [146.95738, 229861.0], [146.97614, 965175.0], [147.96538, 1286384.0], [148.97322, 400014.0], [149.96245, 225706.0], [155.92934, 537858.0], [157.92641, 531812.0], [159.92339, 157520.0], [162.97104, 179670.0], [172.96664, 1385287.0], [174.9637, 858189.0], [176.96086, 131355.0], [179.92934, 137941.0], [180.93713, 12834147.0], [181.94046, 970679.0], [182.93413, 12281422.0], [183.93747, 776387.0], [184.93117, 3885810.0], [185.93452, 272499.0], [186.92819, 359296.0], [215.90608, 134866.0], [216.91385, 3267066.0], [217.90314, 424734.0], [218.91086, 4126228.0], [219.91422, 304314.0], [220.9079, 2064129.0], [221.91126, 140613.0], [222.90491, 459059.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-GNIYUCBRSA-N", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02291": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04638": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "82.94495": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98393": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.9996": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99956": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96062": "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "108.98389": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "110.99954": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96057": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96057": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92157": "Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "144.96039": "Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2", "146.97615": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "156.93715": "Theoretical m/z 156.937311, Mass diff 0 (1.02 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True", "180.93712": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91383": "Theoretical m/z 216.913995, Mass diff 0 (0.76 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "67", "compound_name": "Lindane", "retention_time": null, "retention_index": 1798.0, "precursor_mz": 281.05078, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.98392, 346306.0], [74.01507, 283863.0], [75.02291, 827252.0], [77.03854, 521830.0], [78.04638, 120533.0], [82.94495, 880903.0], [84.98393, 1283124.0], [86.981, 343059.0], [86.9996, 769428.0], [88.99662, 143638.0], [93.03351, 162118.0], [95.04912, 101671.0], [95.95278, 318129.0], [97.94984, 188959.0], [98.99956, 272628.0], [108.96062, 2063400.0], [108.98389, 202040.0], [110.95764, 1817828.0], [110.99954, 428181.0], [112.00736, 345511.0], [112.95464, 433826.0], [112.99654, 200756.0], [120.96057, 767340.0], [121.96833, 230116.0], [122.9576, 476719.0], [123.96544, 138736.0], [126.99448, 167405.0], [128.00226, 153590.0], [129.01007, 358017.0], [132.96057, 325862.0], [133.96841, 103966.0], [134.95764, 253360.0], [139.00568, 578669.0], [141.0027, 190310.0], [142.92157, 253005.0], [144.91862, 383260.0], [144.96039, 150685.0], [145.96832, 1566089.0], [146.95738, 176457.0], [146.97615, 1077879.0], [147.96536, 1044378.0], [148.97318, 611728.0], [149.96242, 189060.0], [155.92929, 436670.0], [156.93715, 136258.0], [157.92636, 445280.0], [158.9342, 106663.0], [159.9234, 123390.0], [162.97105, 132617.0], [172.96664, 1083530.0], [174.9637, 670213.0], [179.92938, 105015.0], [180.93712, 10068607.0], [181.94046, 798400.0], [182.93411, 9692896.0], [183.93745, 680038.0], [184.93114, 3163616.0], [185.93451, 205882.0], [186.92819, 316104.0], [215.90605, 329321.0], [216.91383, 2616866.0], [217.90306, 588985.0], [218.91086, 3429776.0], [219.91414, 418581.0], [220.9079, 1628241.0], [221.91106, 141636.0], [222.90492, 363600.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-GPIVLXJGSA-N", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98393": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01506": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "82.94495": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98393": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.9996": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99955": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96062": "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99952": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96056": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96057": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92157": "Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "146.9761": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "156.93709": "Theoretical m/z 156.937311, Mass diff 0 (1.41 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True", "180.93712": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91385": "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "64", "compound_name": "delta-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1842.6, "precursor_mz": 281.05093, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.98393, 278143.0], [74.01506, 214194.0], [75.02293, 518013.0], [77.03854, 288799.0], [82.94495, 712050.0], [83.9761, 81808.0], [84.98393, 1053785.0], [86.98099, 275758.0], [86.9996, 633753.0], [88.9966, 125559.0], [95.95277, 237072.0], [97.94983, 124336.0], [98.99955, 187424.0], [108.96062, 1616225.0], [110.95763, 1228166.0], [110.99952, 191925.0], [112.00737, 242137.0], [112.95466, 285821.0], [112.99653, 120468.0], [120.96056, 649714.0], [121.96838, 177990.0], [122.95759, 395447.0], [123.96545, 109075.0], [126.9945, 130020.0], [128.00226, 120090.0], [129.01009, 229560.0], [131.08551, 86136.0], [132.09331, 286660.0], [132.96057, 241360.0], [134.9576, 175381.0], [139.00566, 284244.0], [141.0027, 97317.0], [142.92157, 225892.0], [144.91859, 316056.0], [145.96832, 1107286.0], [146.95737, 134826.0], [146.9761, 690179.0], [147.96533, 788565.0], [148.97316, 351841.0], [149.04472, 106503.0], [149.96242, 145401.0], [155.92929, 310095.0], [156.93709, 89162.0], [157.92638, 310487.0], [159.92337, 99730.0], [162.97104, 103588.0], [172.96663, 731409.0], [174.96368, 513795.0], [179.92935, 90047.0], [180.93712, 7675515.0], [181.94044, 604221.0], [182.93413, 7615834.0], [183.93747, 530051.0], [184.93115, 2379905.0], [185.93456, 150188.0], [186.92816, 261535.0], [215.90605, 242267.0], [216.91385, 2368914.0], [217.90308, 446416.0], [218.91084, 2981816.0], [219.91418, 321257.0], [220.9079, 1422470.0], [221.91119, 116297.0], [222.90492, 315058.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-DCLYFUHFSA-N", "smiles": "Cl[C@H]1[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98395": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "82.94497": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98395": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99962": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99961": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96065": "Theoretical m/z 108.960634, Mass diff 0 (0.15 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99956": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96059": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.9606": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92163": "Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "144.96043": "Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2", "146.97615": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "180.93716": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.9139": "Theoretical m/z 216.913995, Mass diff 0 (0.44 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "66", "compound_name": "epsilon-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1865.9, "precursor_mz": 281.05087, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.98395, 291741.0], [74.01508, 267745.0], [75.02293, 645762.0], [77.03857, 407601.0], [81.06989, 152702.0], [82.94497, 673940.0], [84.98395, 1035156.0], [86.98101, 283576.0], [86.99962, 618649.0], [88.99663, 125194.0], [91.05424, 106450.0], [93.06989, 158446.0], [95.08552, 100721.0], [95.9528, 233464.0], [97.94984, 143632.0], [98.99961, 194295.0], [105.06988, 296837.0], [108.96065, 1429628.0], [110.95767, 1247905.0], [110.99956, 295071.0], [112.00739, 221602.0], [112.95469, 275146.0], [112.99657, 128338.0], [120.96059, 716472.0], [121.96841, 174392.0], [122.95764, 459008.0], [123.96548, 95208.0], [126.99451, 163314.0], [128.00226, 160616.0], [129.0101, 267281.0], [132.9606, 235371.0], [134.95764, 169142.0], [139.00571, 368698.0], [141.00276, 121188.0], [142.92163, 271205.0], [144.91867, 401776.0], [144.96043, 140369.0], [145.96837, 1567280.0], [146.95738, 171615.0], [146.97615, 700540.0], [147.96539, 1041368.0], [148.97316, 376093.0], [149.96248, 177884.0], [155.92934, 407584.0], [157.92642, 407006.0], [159.92348, 130633.0], [162.97107, 132921.0], [172.96669, 1120919.0], [174.96374, 678249.0], [176.96088, 94831.0], [179.92947, 145486.0], [180.93716, 8989883.0], [181.94051, 719388.0], [182.93417, 8633910.0], [183.9375, 609149.0], [184.9312, 2783688.0], [185.93459, 191050.0], [186.92824, 299606.0], [215.9061, 371951.0], [216.9139, 1742588.0], [217.90309, 565640.0], [218.91093, 2216978.0], [219.90021, 362516.0], [220.90796, 1072220.0], [221.91115, 116501.0], [222.90498, 216193.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6HCl5", "inchikey": "CEOCDNVZRAIOQZ-UHFFFAOYSA-N", "smiles": "ClC1=CC(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00726": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "94.96823": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "130.94487": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "142.94487": "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2", "166.92145": "Theoretical m/z 166.922208, Mass diff 0 (0 ppm), Formula C5H2Cl3", "176.90579": "Theoretical m/z 176.906015, Mass diff 0 (1.27 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True", "212.88248": "Theoretical m/z 212.882694, Mass diff 0 (1 ppm), SMILES *C=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True", "247.85138": "Theoretical m/z 247.851548, Mass diff 0 (0.68 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5]+, Rule of HR False"}, "num_peaks": "52", "compound_name": "Pentachlorobenzene", "retention_time": null, "retention_index": 1554.6, "precursor_mz": 247.85138, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00726, 304979.0], [73.04676, 364776.0], [83.9761, 512048.0], [88.9566, 338761.0], [89.95515, 291683.0], [94.96823, 264956.0], [95.97608, 393485.0], [105.9371, 341048.0], [106.93564, 482397.0], [107.97605, 3027434.0], [108.97946, 331676.0], [109.97312, 1002613.0], [117.93704, 980587.0], [119.9341, 638600.0], [123.92545, 374543.0], [124.92394, 502738.0], [125.92247, 345898.0], [130.94487, 272813.0], [141.93704, 1531404.0], [142.94487, 2193958.0], [143.93408, 1129393.0], [144.94188, 1369258.0], [158.93973, 314515.0], [166.92145, 483781.0], [168.91855, 400213.0], [176.90579, 1314124.0], [177.91357, 1846280.0], [178.9028, 1333999.0], [179.9106, 1770860.0], [180.89984, 516547.0], [181.90764, 582234.0], [195.92409, 324503.0], [197.92116, 242608.0], [212.88248, 2178814.0], [213.87181, 480949.0], [214.87953, 2892730.0], [215.88255, 382112.0], [216.87657, 1383853.0], [218.87372, 314371.0], [240.88866, 2019893.0], [242.88576, 2530689.0], [244.88281, 1256784.0], [246.8799, 262926.0], [247.85138, 14920448.0], [248.85472, 985790.0], [249.84834, 23894644.0], [250.8517, 1550090.0], [251.84531, 15203124.0], [252.84865, 896086.0], [253.84238, 4936534.0], [254.84575, 305542.0], [255.83942, 769271.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6Cl6", "inchikey": "CKAPSXZOOQJIBF-UHFFFAOYSA-N", "smiles": "ClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"70.96829": "Theoretical m/z 70.968853, Mass diff 0 (0 ppm), Formula C3Cl", "94.96831": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "140.90594": "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3", "164.90585": "Theoretical m/z 164.906558, Mass diff 0 (0 ppm), Formula C5Cl3", "176.90585": "Theoretical m/z 176.906558, Mass diff 0 (0 ppm), Formula C6Cl3", "246.84361": "Theoretical m/z 246.843723, Mass diff 0 (0.46 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5-H]+, Rule of HR True", "281.81253": "Theoretical m/z 281.812562, Mass diff 0 (0.11 ppm), SMILES ClC=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6Cl6]+, Rule of HR False"}, "num_peaks": "50", "compound_name": "Hexachlorobenzene", "retention_time": null, "retention_index": 1744.5, "precursor_mz": 281.81253, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.96829, 270855.0], [71.08552, 382184.0], [75.02605, 1021127.0], [87.04404, 610367.0], [88.45273, 156594.0], [89.03851, 155843.0], [94.96831, 460754.0], [96.98398, 331128.0], [105.93717, 655143.0], [106.93568, 804273.0], [107.93418, 431393.0], [117.9371, 752050.0], [119.93417, 461349.0], [129.9371, 239527.0], [131.93419, 184843.0], [140.90594, 464817.0], [141.9371, 3602775.0], [142.90298, 778037.0], [143.93411, 2203985.0], [144.93742, 252052.0], [145.93115, 332172.0], [164.90585, 200069.0], [166.90286, 191535.0], [176.90585, 1560908.0], [178.90289, 1562723.0], [180.89992, 497093.0], [197.13231, 210614.0], [211.87474, 2434128.0], [213.87176, 3006915.0], [214.87502, 194827.0], [215.86882, 1516281.0], [217.86581, 327010.0], [246.84361, 2669540.0], [248.84064, 4360202.0], [249.84308, 271439.0], [250.83769, 2734454.0], [252.8347, 890719.0], [274.84982, 224693.0], [276.84674, 342538.0], [278.84402, 236546.0], [281.81253, 7820156.0], [282.81589, 506675.0], [283.80948, 15203980.0], [284.81287, 989666.0], [285.80646, 12114351.0], [286.80984, 798560.0], [287.8035, 5219412.0], [288.80692, 310973.0], [289.80057, 1266524.0], [291.79761, 166467.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H8Cl4", "inchikey": "ZDYJWDIWLRZXDB-UHFFFAOYSA-N", "smiles": "ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02295": "Theoretical m/z 75.022928, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "122.99959": "Theoretical m/z 122.999605, Mass diff 0 (0.12 ppm), SMILES *C(*)(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True", "125.03858": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "137.03854": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "149.03854": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "163.05415": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "175.05405": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.0619": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03076": "Theoretical m/z 199.030908, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "211.0309": "Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl", "244.99204": "Theoretical m/z 244.991937, Mass diff 0 (0.42 ppm), SMILES *C(*)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H10Cl2-3H]+, Rule of HR True", "280.96878": "Theoretical m/z 280.968616, Mass diff 0 (0.58 ppm), SMILES *C(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H9Cl3-H]+, Rule of HR True", "315.93729": "Theoretical m/z 315.93747, Mass diff 0 (0.57 ppm), SMILES ClC(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H8Cl4]+, Rule of HR False"}, "num_peaks": "53", "compound_name": "2,4'-Dichlorodiphenyldichloroethylene", "retention_time": null, "retention_index": 2107.7, "precursor_mz": 315.93729, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01511, 394944.0], [75.02295, 444058.0], [86.01511, 178602.0], [87.02296, 949146.0], [88.03078, 337780.0], [98.01513, 347713.0], [99.02296, 498410.0], [105.01131, 1108692.0], [105.51301, 175727.0], [106.00983, 330483.0], [109.99178, 325102.0], [110.99029, 245844.0], [121.99178, 507204.0], [122.99959, 636034.0], [123.99815, 218896.0], [125.03858, 171452.0], [137.03854, 208042.0], [139.98009, 224579.0], [140.97861, 232773.0], [149.03854, 338464.0], [150.04634, 514923.0], [163.05415, 312895.0], [169.96837, 260238.0], [171.96541, 191752.0], [174.04633, 1201023.0], [175.05405, 981373.0], [176.0619, 4273755.0], [177.06526, 617277.0], [193.06473, 292976.0], [199.03076, 178828.0], [210.02303, 1979445.0], [211.0309, 597332.0], [212.02004, 633392.0], [213.02798, 194279.0], [244.99204, 292362.0], [245.99974, 16682564.0], [247.00301, 2590782.0], [247.99667, 10858925.0], [248.99998, 1604505.0], [249.99373, 1826956.0], [250.99702, 254898.0], [279.96072, 392015.0], [280.96878, 833549.0], [281.95779, 408405.0], [282.96579, 791907.0], [284.96292, 237202.0], [315.93729, 2722342.0], [316.94058, 387267.0], [317.9343, 3443356.0], [318.93765, 500840.0], [319.9313, 1639326.0], [320.93466, 240583.0], [321.92834, 344672.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10Cl4", "inchikey": "JWBOIMRXGHLCPP-UHFFFAOYSA-N", "smiles": "ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "87.02294": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "102.0464": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "137.01518": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "139.05411": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "151.05408": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "163.05412": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "165.06973": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "176.0619": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06973": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07753": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "199.03073": "Theoretical m/z 199.030908, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "201.02777": "Theoretical m/z 201.023781, Mass diff -0.005 (0 ppm), Formula C10H11Cl2", "235.00748": "Theoretical m/z 235.007587, Mass diff 0 (0.46 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True"}, "num_peaks": "45", "compound_name": "2,4'-Dichlorodiphenyldichloroethane", "retention_time": null, "retention_index": 2185.6, "precursor_mz": 301.05832, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.04679, 131354.0], [74.01508, 294517.0], [75.02293, 644146.0], [81.52684, 168585.0], [87.02294, 253354.0], [88.03076, 502348.0], [96.03378, 185607.0], [98.01511, 114628.0], [99.02293, 163054.0], [102.0464, 235660.0], [136.00738, 306702.0], [137.01518, 190389.0], [138.00444, 170033.0], [139.05411, 210713.0], [149.04478, 232713.0], [151.05408, 141817.0], [152.06187, 171356.0], [163.05412, 752376.0], [164.06189, 715588.0], [165.06973, 6513828.0], [166.0731, 892465.0], [174.04626, 200568.0], [176.0619, 1447570.0], [177.06973, 574752.0], [178.07753, 817903.0], [179.08101, 167836.0], [199.03073, 3164483.0], [200.0386, 2224420.0], [201.02777, 1337845.0], [202.03563, 809119.0], [203.039, 130910.0], [212.03862, 1373955.0], [213.04192, 258939.0], [214.03564, 441187.0], [225.04282, 242563.0], [227.03664, 199273.0], [235.00748, 11147123.0], [236.01079, 1229978.0], [237.00444, 7034778.0], [238.00777, 782476.0], [239.00148, 1067891.0], [239.09473, 170807.0], [245.99968, 129434.0], [247.99655, 148575.0], [299.06155, 178785.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9Cl5", "inchikey": "CVUGPAFCQJIYDT-UHFFFAOYSA-N", "smiles": "ClC1=CC=C(C=C1)C(C1=CC=CC=C1Cl)C(Cl)(Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01512": "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02296": "Theoretical m/z 75.022928, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "122.99962": "Theoretical m/z 122.999605, Mass diff 0 (0.13 ppm), SMILES *C(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True", "137.03857": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "151.05409": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "163.05417": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "165.06979": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "170.97615": "Theoretical m/z 170.976831, Mass diff 0 (0 ppm), Formula C8H5Cl2", "175.05412": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06195": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03081": "Theoretical m/z 199.030908, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "211.03131": "Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl", "232.992": "Theoretical m/z 232.992481, Mass diff 0 (0 ppm), Formula C13H7Cl2", "235.00755": "Theoretical m/z 235.007587, Mass diff 0 (0.16 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True", "280.96875": "Theoretical m/z 280.968622, Mass diff 0 (0.46 ppm), SMILES *C(*)(Cl)C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H11Cl3-3H]+, Rule of HR True"}, "num_peaks": "66", "compound_name": "2,4'-Dichlorodiphenyltrichloroethane", "retention_time": null, "retention_index": 2336.2, "precursor_mz": 321.92813, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01512, 136353.0], [75.02296, 246773.0], [81.52686, 99307.0], [87.02296, 170598.0], [88.03078, 237326.0], [95.08556, 54098.0], [96.03386, 84142.0], [98.01511, 73628.0], [99.02293, 133347.0], [105.01132, 139916.0], [106.00983, 68583.0], [122.99962, 112294.0], [136.00743, 264563.0], [137.03857, 91407.0], [138.00446, 122629.0], [139.0542, 70798.0], [149.0448, 101467.0], [150.04646, 108714.0], [151.05409, 63349.0], [162.04633, 55993.0], [163.05417, 408080.0], [164.06194, 426916.0], [165.06979, 2990469.0], [166.07317, 423620.0], [169.96838, 74595.0], [170.97615, 83307.0], [171.96542, 60952.0], [172.97319, 85674.0], [174.04628, 144912.0], [175.05412, 119578.0], [176.06195, 806894.0], [177.06525, 219859.0], [178.07756, 124331.0], [193.0648, 55929.0], [199.03081, 961054.0], [200.03867, 842271.0], [201.02788, 433569.0], [202.03577, 280363.0], [203.0389, 58632.0], [210.02304, 143105.0], [211.03131, 74063.0], [211.06042, 88326.0], [212.0387, 982343.0], [213.04192, 164529.0], [214.03571, 299552.0], [232.992, 56981.0], [235.00755, 5386767.0], [236.01086, 745878.0], [237.00452, 3435183.0], [238.00786, 476798.0], [239.00159, 583055.0], [240.00508, 74517.0], [245.9997, 865812.0], [247.00273, 174524.0], [247.99672, 583312.0], [248.99971, 114885.0], [249.99384, 103538.0], [280.96875, 119520.0], [281.97662, 202429.0], [282.96576, 137895.0], [283.97366, 175790.0], [284.9628, 60788.0], [285.97092, 53943.0], [315.93722, 135226.0], [317.93433, 160217.0], [319.9313, 74795.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl4O2", "inchikey": "QIKHBBZEUNSCAF-UHFFFAOYSA-N", "smiles": "ClC1=CC2=C(OC3=C(Cl)C(Cl)=CC=C3O2)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03859": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "84.98395": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "96.98401": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.0227": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "112.97882": "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO", "220.95566": "Theoretical m/z 220.956095, Mass diff 0 (0 ppm), Formula C11H3Cl2O", "228.93707": "Theoretical m/z 228.937858, Mass diff 0 (0 ppm), Formula C10H4Cl3", "256.93222": "Theoretical m/z 256.932773, Mass diff 0 (0 ppm), Formula C11H4Cl3O", "260.9263": "Theoretical m/z 260.927687, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O2", "284.92712": "Theoretical m/z 284.927143, Mass diff 0 (0.08 ppm), SMILES *C=1C(Cl)=CC=C2OC=3C=C(Cl)C=C(Cl)C3OC12, Annotation [C12H5Cl3O2-H]+, Rule of HR True", "319.89587": "Theoretical m/z 319.895997, Mass diff 0 (0.4 ppm), SMILES ClC=1C=C(Cl)C=2OC3=C(Cl)C(Cl)=CC=C3OC2C1, Annotation [C12H4Cl4O2]+, Rule of HR False"}, "num_peaks": "66", "compound_name": "1,2,7,9-Tetrachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2339.3, "precursor_mz": 319.89587, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07767, 2036.0], [77.03859, 6958.0], [82.07768, 3058.0], [83.97614, 6197.0], [84.98395, 11067.0], [92.06209, 4710.0], [96.98401, 13512.0], [97.98249, 7298.0], [99.0227, 4665.0], [104.06208, 6710.0], [105.06992, 5648.0], [106.07769, 2621.0], [109.10122, 2898.0], [112.97882, 2565.0], [114.97585, 3986.0], [115.05426, 5949.0], [121.0647, 23604.0], [124.03071, 3694.0], [131.08556, 4713.0], [146.07253, 2568.0], [150.04442, 6189.0], [157.10101, 2073.0], [157.99173, 5469.0], [159.94757, 9133.0], [160.94627, 7867.0], [166.07744, 4011.0], [167.05536, 4300.0], [169.03456, 3674.0], [173.13238, 2633.0], [184.08829, 6706.0], [192.98012, 2529.0], [193.96837, 54233.0], [194.9959, 2409.0], [195.96542, 39275.0], [196.97511, 4054.0], [197.13187, 2283.0], [207.03224, 3611.0], [207.10199, 3165.0], [208.03175, 2517.0], [220.95566, 2357.0], [225.04289, 13755.0], [227.92934, 4071.0], [228.93707, 5130.0], [230.93425, 12714.0], [230.9808, 2425.0], [239.17924, 2598.0], [256.93222, 52443.0], [257.93555, 8501.0], [258.92932, 44747.0], [260.9263, 32075.0], [262.92346, 2084.0], [268.97861, 2141.0], [282.05096, 2501.0], [283.03036, 2806.0], [284.92712, 22368.0], [286.92426, 21218.0], [288.92075, 6964.0], [319.89587, 68609.0], [320.89963, 19553.0], [321.89291, 201528.0], [322.89581, 15220.0], [323.88989, 78287.0], [324.89316, 4390.0], [325.88702, 5397.0], [356.07016, 17772.0], [400.98398, 2025.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3", "inchikey": "BZTYNSQSZHARAZ-UHFFFAOYSA-N", "smiles": "C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02294": "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01508": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "99.02292": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "123.02289": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "125.03858": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "149.03853": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "151.05411": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "185.01515": "Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C(*)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H9Cl-3H]+, Rule of HR True", "220.99208": "Theoretical m/z 220.991932, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(C(Cl)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True", "255.96072": "Theoretical m/z 255.960786, Mass diff 0 (0.26 ppm), SMILES ClC=1C=CC(=CC1)C2=CC=C(Cl)C=C2Cl, Annotation [C12H7Cl3]+, Rule of HR False"}, "num_peaks": "40", "compound_name": "2,4,4'-Trichlorobiphenyl", "retention_time": null, "retention_index": 1905.2, "precursor_mz": 255.96072, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01511, 362321.0], [75.02294, 807502.0], [85.00729, 127419.0], [86.01508, 162282.0], [87.02295, 136960.0], [92.00346, 162225.0], [93.01131, 624346.0], [94.00983, 177287.0], [98.01511, 348515.0], [99.02292, 371828.0], [109.99179, 509319.0], [110.99031, 437917.0], [122.01505, 173550.0], [123.02289, 264199.0], [124.03074, 121914.0], [125.03858, 164032.0], [149.03853, 339675.0], [150.04633, 2123600.0], [151.05411, 1159387.0], [152.05743, 136887.0], [160.00731, 174886.0], [169.0647, 381472.0], [179.06027, 251090.0], [184.00728, 147058.0], [185.01515, 189170.0], [186.02295, 7140482.0], [187.02626, 968763.0], [188.01996, 2351637.0], [189.0233, 237938.0], [219.98402, 467887.0], [220.99208, 328157.0], [221.98102, 380332.0], [222.98904, 230166.0], [255.96072, 10793160.0], [256.96405, 1401491.0], [257.9577, 10422625.0], [258.96109, 1264260.0], [259.95474, 3346546.0], [260.95807, 411088.0], [261.95181, 365239.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "LAHWLEDBADHJGA-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00732": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01511": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02298": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00733": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98405": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98404": "Theoretical m/z 108.983957, Mass diff 0 (0.76 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "119.99942": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "121.00726": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02295": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "137.03868": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "147.02287": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03859": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99957": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97646": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "288.91412": "Theoretical m/z 288.91399, Mass diff 0 (0.45 ppm), SMILES *C1=CC(Cl)=C(C=C1Cl)C2=CC(Cl)=CC=C2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True", "323.88284": "Theoretical m/z 323.882844, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "81", "compound_name": "2,2',4,5,5'-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2135.0, "precursor_mz": 323.88284, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00732, 49115.0], [73.04685, 53340.0], [73.51125, 59996.0], [74.01511, 165272.0], [75.02298, 48845.0], [85.00733, 94807.0], [86.01511, 78988.0], [91.49956, 51376.0], [92.0035, 259166.0], [92.5052, 52327.0], [93.00208, 85932.0], [96.98405, 71619.0], [98.01518, 260689.0], [99.02298, 131533.0], [107.9762, 83899.0], [108.98404, 404978.0], [109.98254, 309832.0], [110.98106, 104312.0], [119.99942, 47711.0], [121.00726, 59211.0], [122.01511, 204103.0], [123.02295, 133375.0], [126.97234, 511145.0], [127.97086, 576667.0], [128.4725, 63082.0], [128.96938, 164455.0], [131.9762, 63983.0], [137.03868, 49392.0], [143.95284, 77054.0], [144.45683, 45391.0], [144.95134, 157259.0], [145.45546, 54036.0], [146.01509, 188732.0], [147.02287, 185153.0], [148.03073, 179377.0], [149.03859, 224942.0], [157.99167, 61544.0], [161.94116, 68060.0], [162.93964, 75797.0], [163.9382, 67183.0], [181.99173, 80837.0], [182.99957, 204808.0], [184.00738, 1189237.0], [184.9966, 49662.0], [185.01071, 197139.0], [186.0044, 413810.0], [187.00778, 48114.0], [193.96841, 54801.0], [205.92654, 60721.0], [217.96851, 416228.0], [218.97646, 315808.0], [219.96552, 305748.0], [220.97353, 187740.0], [221.96256, 73169.0], [236.98686, 72373.0], [238.98399, 48982.0], [246.9825, 79209.0], [253.94518, 3888313.0], [254.94844, 421478.0], [255.94218, 3700773.0], [256.9455, 395366.0], [257.93924, 1194810.0], [258.9426, 90453.0], [259.93628, 133179.0], [287.90637, 54496.0], [288.91412, 1152832.0], [289.91681, 180443.0], [290.91113, 1581260.0], [291.91388, 164712.0], [292.9082, 700410.0], [293.91098, 62132.0], [294.90521, 164324.0], [323.88284, 2519352.0], [324.8862, 253157.0], [325.87982, 4484672.0], [326.88315, 453855.0], [327.8768, 2812167.0], [328.88016, 331733.0], [329.87387, 899687.0], [330.87717, 113344.0], [331.87085, 152004.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "SXZSFWHOSHAKMN-UHFFFAOYSA-N", "smiles": "C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01506": "Theoretical m/z 74.015103, Mass diff 0 (0.58 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "85.00724": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01505": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.02291": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98394": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "123.0228": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98389": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03848": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99936": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97614": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "323.88257": "Theoretical m/z 323.882844, Mass diff 0 (0.85 ppm), SMILES ClC=1C=CC(=CC1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "58", "compound_name": "2,3',4,4',5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2262.5, "precursor_mz": 323.88257, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01506, 121761.0], [85.00724, 50108.0], [86.01505, 74621.0], [92.00343, 189857.0], [93.00198, 69927.0], [98.01509, 182582.0], [99.02291, 88572.0], [107.97611, 56733.0], [108.98394, 260170.0], [109.98245, 208258.0], [122.015, 124258.0], [123.0228, 88868.0], [126.97224, 372193.0], [127.47389, 58260.0], [127.97074, 327513.0], [128.96925, 78844.0], [132.98389, 52453.0], [143.95276, 68973.0], [144.9512, 101142.0], [146.01497, 87971.0], [147.0228, 119807.0], [148.03061, 117157.0], [149.03848, 150431.0], [162.93951, 64638.0], [181.99155, 57645.0], [182.99936, 127651.0], [184.00722, 833968.0], [185.01054, 166521.0], [186.00423, 268578.0], [203.92932, 79849.0], [205.92633, 77316.0], [217.96829, 343836.0], [218.97614, 174083.0], [219.96532, 244678.0], [220.97337, 115430.0], [221.96231, 54197.0], [236.98679, 89669.0], [246.98233, 69443.0], [253.94498, 2202976.0], [254.94827, 311280.0], [255.94197, 1979242.0], [256.94528, 280347.0], [257.93903, 611890.0], [258.94235, 83724.0], [259.93622, 52433.0], [287.90594, 47028.0], [289.90302, 131453.0], [290.91144, 53359.0], [291.91907, 91471.0], [323.88257, 2916298.0], [324.88596, 383362.0], [325.87955, 4664260.0], [326.88287, 585781.0], [327.87649, 2744785.0], [328.87982, 371195.0], [329.87357, 928666.0], [330.8768, 124664.0], [331.87054, 133304.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "RPUMZMSNLZHIGZ-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "108.98397": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "120.98383": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "121.00719": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02286": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98392": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03859": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "144.98379": "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl", "147.02281": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98378": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "170.99942": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "180.96053": "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "204.91838": "Theoretical m/z 204.914536, Mass diff -0.004 (0 ppm), Formula C5H5Cl4", "216.96054": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "322.87479": "Theoretical m/z 322.875019, Mass diff 0 (0.71 ppm), SMILES *C=1C=C(Cl)C(=CC1Cl)C=2C=CC(Cl)=C(Cl)C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84372": "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=C(Cl)C1Cl)C2=CC(Cl)=C(Cl)C=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "94", "compound_name": "2,2',3,4,4',5'-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2356.3, "precursor_mz": 357.84372, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.04677, 37322.0], [74.01508, 72012.0], [83.97615, 65446.0], [85.00729, 78595.0], [86.01507, 66445.0], [90.49171, 37211.0], [91.05424, 37488.0], [91.49025, 34765.0], [98.01511, 172025.0], [107.97614, 49246.0], [108.48, 59586.0], [108.98397, 318358.0], [109.47859, 71962.0], [109.98247, 259236.0], [119.97612, 55278.0], [120.98383, 37309.0], [121.00719, 64004.0], [122.01503, 147119.0], [123.02286, 50120.0], [125.96446, 166625.0], [126.96297, 137117.0], [127.96152, 53454.0], [131.97612, 90947.0], [132.98392, 99028.0], [137.03859, 34213.0], [143.95274, 477648.0], [144.45442, 39984.0], [144.95125, 623040.0], [144.98379, 36440.0], [145.45291, 63006.0], [145.94977, 266997.0], [146.015, 149023.0], [146.45143, 35546.0], [146.94829, 47659.0], [147.02281, 93557.0], [148.03059, 101898.0], [149.04475, 43584.0], [156.98378, 37056.0], [157.99165, 61243.0], [161.43738, 36083.0], [161.93176, 63881.0], [162.43587, 58508.0], [170.99942, 34702.0], [179.92001, 102524.0], [180.91856, 121919.0], [180.96053, 40100.0], [181.91713, 37788.0], [181.99161, 246728.0], [182.9994, 191896.0], [183.98871, 96091.0], [184.99641, 39095.0], [203.92938, 41978.0], [204.91838, 34124.0], [215.95274, 40255.0], [216.96054, 91272.0], [217.96837, 1054255.0], [218.97166, 204929.0], [219.96539, 671639.0], [220.96874, 80982.0], [221.96242, 111605.0], [225.0428, 37277.0], [227.92924, 48760.0], [229.92635, 43381.0], [237.89034, 38952.0], [239.8875, 62659.0], [251.92935, 229459.0], [252.93759, 212847.0], [253.92645, 220901.0], [254.93457, 204139.0], [256.93176, 63527.0], [287.9061, 2293216.0], [288.90939, 308496.0], [289.90311, 2906178.0], [290.90637, 378323.0], [291.90015, 1211029.0], [292.90338, 182757.0], [293.89722, 304835.0], [294.90036, 38263.0], [322.87479, 486244.0], [323.87903, 84400.0], [324.87183, 781733.0], [325.87616, 58304.0], [326.86887, 491506.0], [327.87302, 57032.0], [328.86588, 149591.0], [357.84372, 1755078.0], [358.84705, 227966.0], [359.84067, 3308778.0], [360.84402, 427879.0], [361.83768, 2589457.0], [362.8411, 338154.0], [363.83466, 1091533.0], [364.83798, 147240.0], [365.8316, 254076.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "MVWHGTYKUMDIHL-UHFFFAOYSA-N", "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00729": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00727": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98402": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02289": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98398": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "120.98393": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "121.00719": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02285": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98392": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03854": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "144.98401": "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl", "147.02286": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98386": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "168.98369": "Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl", "170.99942": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "178.92154": "Theoretical m/z 178.921665, Mass diff 0 (0.7 ppm), SMILES *C=1C=C(Cl)C(Cl)=CC1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True", "180.96054": "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2", "182.99937": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96065": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "322.87488": "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84375": "Theoretical m/z 357.843873, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "118", "compound_name": "2,2',4,4',5,5'-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2293.5, "precursor_mz": 367.8283, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00729, 49024.0], [73.04681, 57476.0], [73.5112, 29476.0], [74.01509, 67967.0], [83.97617, 56218.0], [85.00727, 64327.0], [86.0151, 55344.0], [90.49173, 44002.0], [90.99567, 32472.0], [91.05427, 27277.0], [91.49959, 30919.0], [96.98402, 30930.0], [98.01512, 133004.0], [99.02289, 39595.0], [107.97611, 84343.0], [108.48003, 50116.0], [108.98398, 298489.0], [109.48566, 54479.0], [109.9825, 215494.0], [110.98105, 61171.0], [119.97614, 49388.0], [120.98393, 29741.0], [121.00719, 51469.0], [122.01508, 119989.0], [123.02285, 49211.0], [125.96448, 145901.0], [126.96298, 139985.0], [127.96149, 45906.0], [131.97614, 77638.0], [132.98392, 81237.0], [133.97311, 43869.0], [134.98088, 36438.0], [137.03854, 32557.0], [143.95279, 426571.0], [144.45441, 46231.0], [144.95128, 518072.0], [144.98401, 28770.0], [145.45294, 59909.0], [145.9498, 375499.0], [146.01502, 146001.0], [146.4514, 27963.0], [146.94827, 51493.0], [147.02286, 155576.0], [148.03067, 82838.0], [149.04477, 38976.0], [155.97597, 38072.0], [156.98386, 37017.0], [157.99165, 46142.0], [160.93318, 31362.0], [161.43715, 39863.0], [161.9317, 55568.0], [162.43587, 60388.0], [162.93028, 40911.0], [163.43442, 39603.0], [168.98369, 38898.0], [170.99942, 33348.0], [178.92154, 37180.0], [179.9201, 61517.0], [180.91866, 105500.0], [180.96054, 47535.0], [181.91719, 31389.0], [181.99167, 171559.0], [182.99937, 165339.0], [183.98871, 80929.0], [184.99661, 45156.0], [191.95267, 32998.0], [193.94952, 25740.0], [201.01007, 28268.0], [203.92946, 46036.0], [204.91864, 27706.0], [205.92651, 44218.0], [215.9528, 32365.0], [216.96065, 79414.0], [217.96841, 914005.0], [218.97163, 174850.0], [219.96542, 573949.0], [220.96875, 82699.0], [221.96249, 94643.0], [225.04279, 34534.0], [227.9294, 34191.0], [229.92654, 34162.0], [234.97116, 27562.0], [237.8904, 26616.0], [239.88756, 32340.0], [251.92949, 188559.0], [252.93764, 185949.0], [253.9265, 225013.0], [254.93463, 178664.0], [255.92358, 91846.0], [256.93185, 63653.0], [270.94806, 36967.0], [272.94516, 26749.0], [280.94339, 29758.0], [287.90616, 1931071.0], [288.90942, 262630.0], [289.90314, 2492554.0], [290.90637, 318058.0], [291.90021, 1180105.0], [292.90341, 148383.0], [293.89728, 267800.0], [294.90008, 29057.0], [322.87488, 566478.0], [323.87881, 99462.0], [324.87186, 932705.0], [325.87595, 121902.0], [326.8689, 579577.0], [327.87176, 72427.0], [328.86597, 185670.0], [330.86307, 28803.0], [357.84375, 1294426.0], [358.84711, 162895.0], [359.84073, 2498988.0], [360.84415, 310415.0], [361.83774, 1928409.0], [362.8411, 245951.0], [363.83472, 820674.0], [364.83807, 103641.0], [365.8316, 195654.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "WBHQEUPUMONIKF-UHFFFAOYSA-N", "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00728": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00726": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "97.00721": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "106.94494": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "108.98386": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "109.00729": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "119.99937": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "121.00717": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "130.94495": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "132.98379": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "142.94493": "Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "147.02278": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98387": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "166.94495": "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2", "180.98386": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "204.96051": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "214.92139": "Theoretical m/z 214.922208, Mass diff 0 (0 ppm), Formula C9H2Cl3", "216.96066": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "286.89841": "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4", "356.83578": "Theoretical m/z 356.836048, Mass diff 0 (0.75 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.80481": "Theoretical m/z 391.804902, Mass diff 0 (0.23 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "122", "compound_name": "2,2',3,4,4',5,5'-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2504.8, "precursor_mz": 391.80481, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00728, 35826.0], [73.0468, 39971.0], [74.01507, 30362.0], [83.97613, 42210.0], [85.00726, 39218.0], [86.01507, 36870.0], [89.98776, 40502.0], [90.49173, 45364.0], [90.99559, 27944.0], [91.05424, 30969.0], [95.9761, 22043.0], [97.00721, 20897.0], [98.01511, 61238.0], [106.94494, 23188.0], [107.47217, 27740.0], [107.97608, 102915.0], [108.47995, 57727.0], [108.98386, 33828.0], [109.00729, 67820.0], [110.0151, 58007.0], [117.9371, 21693.0], [119.9761, 44531.0], [119.99937, 54729.0], [121.00717, 34394.0], [122.01507, 72476.0], [125.46052, 34042.0], [125.96443, 203426.0], [126.45897, 55841.0], [126.96295, 200972.0], [127.46461, 34183.0], [127.96147, 56168.0], [130.94495, 26910.0], [131.9761, 86933.0], [132.98379, 60059.0], [133.97319, 34141.0], [141.9371, 26207.0], [142.94493, 112323.0], [143.94345, 129582.0], [143.976, 29648.0], [144.94194, 57527.0], [146.01498, 170141.0], [147.02278, 73125.0], [155.97597, 41708.0], [156.98387, 30091.0], [157.97296, 26358.0], [160.93321, 275102.0], [161.43491, 39307.0], [161.93175, 455646.0], [162.43341, 49854.0], [162.93027, 222075.0], [163.43188, 35040.0], [163.92874, 87935.0], [166.94495, 27256.0], [167.9761, 40242.0], [168.94196, 23075.0], [178.41779, 25465.0], [178.91216, 42363.0], [179.41618, 34941.0], [179.91072, 44525.0], [179.97597, 100996.0], [180.41473, 45014.0], [180.98386, 75325.0], [181.99155, 179822.0], [182.99496, 33027.0], [191.95273, 42602.0], [193.94974, 25912.0], [195.9019, 31066.0], [196.90054, 74280.0], [197.89903, 56754.0], [198.89754, 38073.0], [203.92952, 26883.0], [204.96051, 26554.0], [206.9763, 20614.0], [214.92139, 24094.0], [215.95273, 137657.0], [216.96066, 114687.0], [217.94974, 119056.0], [218.95775, 78085.0], [219.94693, 30079.0], [237.8904, 20626.0], [251.92937, 726661.0], [252.93256, 139554.0], [253.92639, 717337.0], [254.92966, 96889.0], [255.92346, 195870.0], [256.92676, 31453.0], [261.89026, 21240.0], [263.88751, 32346.0], [285.89047, 103154.0], [286.89841, 153754.0], [287.88745, 151855.0], [288.89545, 191413.0], [289.88464, 85894.0], [290.89255, 94385.0], [291.90131, 37011.0], [321.86694, 1209727.0], [322.87012, 160656.0], [323.86392, 1933824.0], [324.8671, 247500.0], [325.86096, 1138098.0], [326.8641, 153575.0], [327.85797, 360189.0], [328.86121, 50951.0], [329.85492, 25574.0], [356.83578, 309802.0], [357.84088, 47489.0], [358.83282, 517099.0], [359.83777, 90974.0], [360.82986, 440087.0], [361.83398, 69329.0], [362.82694, 180250.0], [363.83026, 22548.0], [364.82376, 28817.0], [391.80481, 803866.0], [392.80817, 104528.0], [393.80167, 1690056.0], [394.80502, 232676.0], [395.79871, 1517478.0], [396.80212, 216255.0], [397.79572, 817244.0], [398.79916, 119227.0], [399.79269, 220494.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "HCWZEPKLWVAEOV-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00728": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.0229": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "96.98392": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02289": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98396": "Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02286": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "135.02289": "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3", "144.96051": "Theoretical m/z 144.960636, Mass diff 0 (0.87 ppm), SMILES *C1=CC(Cl)=CC=C1Cl, Annotation [C6H4Cl2-H]+, Rule of HR True", "146.99942": "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl", "147.02281": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03848": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "158.99947": "Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl", "185.01506": "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl", "254.95282": "Theoretical m/z 254.952961, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92169": "Theoretical m/z 289.921815, Mass diff 0 (0.43 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "70", "compound_name": "2,2',5,5'-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1967.4, "precursor_mz": 289.92169, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.98392, 71693.0], [73.0468, 80242.0], [74.01507, 336544.0], [75.02293, 367713.0], [85.00728, 138714.0], [86.01507, 161851.0], [87.0229, 93097.0], [92.00343, 567988.0], [92.50509, 85530.0], [93.00199, 198648.0], [96.98392, 115879.0], [98.01507, 404479.0], [99.02289, 308638.0], [106.51041, 78043.0], [108.98396, 201972.0], [109.99176, 853173.0], [110.49343, 97244.0], [110.99026, 579734.0], [111.98881, 85321.0], [122.01504, 252879.0], [123.02286, 360572.0], [124.0307, 133618.0], [126.97225, 267640.0], [127.47623, 73300.0], [127.97077, 254758.0], [128.4747, 72290.0], [128.96934, 80746.0], [135.02289, 83372.0], [144.96051, 112378.0], [145.95906, 116038.0], [146.01498, 100325.0], [146.99942, 129562.0], [147.02281, 222398.0], [148.03059, 135381.0], [149.03848, 557144.0], [150.04626, 1694279.0], [151.04958, 235049.0], [158.99947, 82437.0], [160.00728, 74173.0], [169.96825, 89886.0], [184.00725, 795416.0], [185.01506, 544444.0], [186.00429, 337156.0], [187.01213, 154308.0], [193.96826, 82187.0], [203.02562, 305147.0], [205.02272, 95630.0], [213.02127, 202593.0], [219.98395, 7135788.0], [220.98724, 927331.0], [221.98093, 4612360.0], [222.98428, 591045.0], [223.97798, 763507.0], [224.98137, 92759.0], [253.94502, 129445.0], [254.95282, 3046484.0], [255.95593, 477836.0], [256.94983, 2943332.0], [257.95288, 384284.0], [258.94696, 913976.0], [259.94989, 106619.0], [260.94409, 100056.0], [289.92169, 4850866.0], [290.92505, 625450.0], [291.91867, 6226534.0], [292.92203, 807667.0], [293.91571, 2993889.0], [294.91898, 378662.0], [295.91266, 648459.0], [296.91586, 79360.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "CKUBKYSLNCKBOI-UHFFFAOYSA-N", "smiles": "C1=CC(=CC(=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01507": "Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02292": "Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00725": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01504": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02292": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "96.98399": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02291": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98396": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "111.02286": "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3", "123.02286": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "182.99928": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "185.01514": "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl", "218.97629": "Theoretical m/z 218.976281, Mass diff 0 (0.04 ppm), SMILES *C=1C=CC=C(C1)C2=C(*)C=C(Cl)C=C2Cl, Annotation [C12H8Cl2-3H]+, Rule of HR True", "254.95299": "Theoretical m/z 254.952961, Mass diff 0 (0.12 ppm), SMILES *C=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92172": "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "61", "compound_name": "2,3',4,6-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1958.0, "precursor_mz": 289.92172, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01507, 168854.0], [75.02292, 192552.0], [85.00725, 77142.0], [86.01504, 81705.0], [87.02292, 61389.0], [92.00343, 345697.0], [93.00201, 111447.0], [96.98399, 67706.0], [98.01508, 239063.0], [99.02291, 155481.0], [108.98396, 127841.0], [109.99177, 414078.0], [110.99027, 278224.0], [111.02286, 62866.0], [121.02834, 84986.0], [122.01504, 148529.0], [123.02286, 210108.0], [124.03072, 54174.0], [126.97225, 181145.0], [127.47397, 57521.0], [127.97076, 165187.0], [128.9693, 58802.0], [146.015, 98418.0], [147.0228, 89928.0], [147.06548, 86753.0], [148.03066, 69753.0], [149.02322, 1010868.0], [150.04628, 971692.0], [151.04956, 137323.0], [160.0072, 56012.0], [177.09088, 57300.0], [182.99928, 55799.0], [184.00726, 527912.0], [185.01514, 327636.0], [186.00426, 222024.0], [187.01215, 91797.0], [193.9682, 60086.0], [203.02564, 159382.0], [205.02277, 57946.0], [205.08565, 57595.0], [213.02129, 110882.0], [218.97629, 61407.0], [219.98398, 3719134.0], [220.98724, 579427.0], [221.98097, 2286110.0], [222.98425, 322337.0], [223.97798, 390997.0], [253.94499, 148375.0], [254.95299, 329668.0], [255.94209, 187557.0], [256.94998, 349915.0], [257.9393, 94393.0], [258.94702, 103314.0], [289.92172, 4329966.0], [290.92511, 612410.0], [291.9187, 5407150.0], [292.92203, 783945.0], [293.91571, 2553950.0], [294.91888, 377218.0], [295.91263, 535235.0], [296.91598, 73875.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "HDULUCZRGGWTMZ-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00727": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.02289": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98393": "Theoretical m/z 108.983957, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02285": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "144.9839": "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl", "146.99951": "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03845": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "185.01498": "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl", "254.9529": "Theoretical m/z 254.952961, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=C(Cl)C=C(Cl)C2, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92172": "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "51", "compound_name": "2,3',5',6-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1964.7, "precursor_mz": 289.92172, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01507, 4419034.0], [75.02293, 6029389.0], [85.00727, 2330167.0], [86.01507, 2539083.0], [92.00343, 10022139.0], [93.00198, 3206603.0], [98.01509, 7002333.0], [99.02289, 5541008.0], [108.98393, 1858136.0], [109.99176, 9472445.0], [110.99026, 7249389.0], [122.01502, 2568782.0], [123.02285, 6152980.0], [126.97224, 4695100.0], [127.47616, 1590950.0], [127.97076, 4936486.0], [128.47467, 1699812.0], [144.9839, 1557854.0], [146.01492, 1600908.0], [146.99951, 1744582.0], [147.0228, 3618044.0], [148.03066, 2657064.0], [149.03845, 9980351.0], [150.04626, 28800946.0], [151.04962, 2782250.0], [169.96837, 1575990.0], [184.00726, 15267581.0], [185.01498, 10438484.0], [186.0043, 6247950.0], [187.01201, 3361732.0], [203.02566, 2998792.0], [219.98396, 114490120.0], [220.98727, 15845796.0], [221.98094, 75084184.0], [222.98424, 10050279.0], [223.97798, 12443963.0], [224.98134, 1557077.0], [253.94496, 3163522.0], [254.9529, 17607464.0], [255.94205, 5443356.0], [256.94998, 17173664.0], [257.95276, 3018352.0], [258.94696, 5393340.0], [289.92172, 122066280.0], [290.92508, 15353658.0], [291.9187, 154295952.0], [292.92203, 20451212.0], [293.91568, 61936836.0], [294.91894, 9001801.0], [295.91263, 11631765.0], [296.91598, 1904012.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "SUOAMBOBSWRMNQ-UHFFFAOYSA-N", "smiles": "ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00729": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98399": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98399": "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "120.98395": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "123.02289": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98396": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03859": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "147.02284": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.0385": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "158.9995": "Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl", "182.99951": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.9764": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "288.914": "Theoretical m/z 288.91399, Mass diff 0 (0.04 ppm), SMILES *C1=C(Cl)C=C(Cl)C=C1C=2C=CC(Cl)=CC2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True", "323.88272": "Theoretical m/z 323.882844, Mass diff 0 (0.38 ppm), SMILES ClC=1C=CC(=C(Cl)C1)C2=CC(Cl)=CC(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "89", "compound_name": "2,2',3,4',5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2134.2, "precursor_mz": 323.88272, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00729, 1413012.0], [73.5112, 828937.0], [74.0151, 2308691.0], [75.02293, 862082.0], [83.97614, 948542.0], [85.00729, 1343116.0], [86.01511, 1285818.0], [91.49956, 828504.0], [92.00346, 4153861.0], [92.50514, 619015.0], [93.00204, 1172871.0], [96.98399, 1005127.0], [98.01511, 3613357.0], [99.02293, 1828363.0], [107.97612, 1159370.0], [108.98399, 5734263.0], [109.48568, 742034.0], [109.98249, 4221164.0], [110.981, 1390199.0], [119.97619, 789206.0], [120.98395, 882507.0], [122.01507, 3084588.0], [123.02289, 2629704.0], [124.03074, 616613.0], [126.97229, 8263970.0], [127.47397, 1095289.0], [127.9708, 8049811.0], [128.47246, 890525.0], [128.96932, 2529931.0], [131.97607, 880075.0], [132.98396, 1166189.0], [134.01502, 785739.0], [134.981, 694237.0], [137.03859, 789862.0], [143.95277, 1944843.0], [144.45679, 667913.0], [144.95129, 2619597.0], [145.45532, 834756.0], [145.94984, 1074221.0], [146.01508, 3121011.0], [147.02284, 2908670.0], [148.03067, 2710110.0], [149.0385, 3709466.0], [157.99167, 883768.0], [158.9995, 623553.0], [162.93959, 939836.0], [163.93811, 645968.0], [181.99165, 1207834.0], [182.99951, 3261786.0], [184.00729, 18871096.0], [185.01062, 3407926.0], [186.00435, 6227024.0], [187.00768, 727016.0], [193.96832, 875071.0], [205.92641, 584848.0], [217.96838, 6022010.0], [218.9764, 5208298.0], [219.96542, 4627166.0], [220.97346, 3082795.0], [221.96242, 1099147.0], [222.97046, 618837.0], [236.98692, 1136109.0], [238.98372, 682602.0], [246.98245, 1204291.0], [248.97952, 815047.0], [253.94508, 57280164.0], [254.94836, 7761293.0], [255.94206, 55440044.0], [256.9454, 7009622.0], [257.93912, 17478932.0], [258.94244, 2150148.0], [259.93622, 2007112.0], [287.90591, 785468.0], [288.914, 23386100.0], [289.9169, 3832980.0], [290.91101, 29685224.0], [291.91394, 4005193.0], [292.90805, 14183492.0], [293.9111, 1775306.0], [294.90497, 2984590.0], [323.88272, 35021692.0], [324.88605, 4293714.0], [325.87967, 55625832.0], [326.883, 7154100.0], [327.87665, 34696428.0], [328.87997, 4499654.0], [329.87372, 11441034.0], [330.87711, 1418243.0], [331.87076, 1811195.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "BQENMISTWGTJIJ-UHFFFAOYSA-N", "smiles": "ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01507": "Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02294": "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00728": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01508": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98396": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "123.02287": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.9839": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.0385": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99945": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97638": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "323.88266": "Theoretical m/z 323.882844, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=C(C1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "58", "compound_name": "2,3,3',4,5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2258.7, "precursor_mz": 323.88266, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01507, 1480924.0], [75.02294, 969196.0], [85.00728, 921775.0], [86.01508, 788128.0], [92.00344, 3230023.0], [93.00199, 968051.0], [98.01511, 2377935.0], [99.0229, 1229602.0], [107.97609, 1234356.0], [108.98396, 4200307.0], [109.98248, 3404975.0], [122.01504, 2039627.0], [123.02287, 1803384.0], [126.97226, 5951016.0], [127.97076, 5522212.0], [128.47243, 704096.0], [128.96927, 1830038.0], [131.97609, 1113315.0], [132.9839, 900849.0], [143.95276, 2042551.0], [144.95128, 2883706.0], [145.94977, 1107744.0], [146.01503, 2175366.0], [147.0228, 1674502.0], [148.03064, 1605556.0], [149.0385, 3296970.0], [182.99945, 2475054.0], [184.00726, 15100134.0], [184.99654, 711499.0], [185.0106, 2250271.0], [186.00429, 4730404.0], [193.9682, 768854.0], [217.96837, 5214658.0], [218.97638, 3481540.0], [219.96535, 4231638.0], [220.9735, 2006493.0], [236.98671, 956661.0], [246.98244, 932084.0], [253.94501, 38403068.0], [254.9483, 5545256.0], [255.94203, 36823152.0], [256.94534, 3474397.0], [257.93909, 11322146.0], [258.94244, 1595360.0], [259.93619, 1010009.0], [287.9061, 1353893.0], [288.91422, 1334546.0], [289.90314, 1845523.0], [290.91119, 1870134.0], [323.88266, 43504888.0], [324.88602, 3190552.0], [325.87961, 69130656.0], [326.88296, 5999174.0], [327.87656, 43809764.0], [328.87994, 5217890.0], [329.87363, 13903349.0], [330.87698, 1536312.0], [331.87064, 2172725.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "MXVAYAXIPRGORY-UHFFFAOYSA-N", "smiles": "ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00732": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01511": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.02295": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98399": "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C=1C=C(*)C=C(Cl)C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02293": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98396": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02287": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03856": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99953": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97649": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "323.88278": "Theoretical m/z 323.882844, Mass diff 0 (0.2 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "59", "compound_name": "3,3',4,5,5'-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2316.2, "precursor_mz": 323.88278, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00732, 876875.0], [74.01511, 2011304.0], [83.97617, 860068.0], [85.00729, 1040532.0], [86.0151, 1022134.0], [92.00346, 3116206.0], [93.00201, 1008347.0], [98.01513, 2732094.0], [99.02295, 1703694.0], [107.97613, 934995.0], [108.98399, 4744768.0], [109.9825, 3377600.0], [110.98101, 1075884.0], [122.0151, 1821010.0], [123.02293, 1686068.0], [126.9723, 6111749.0], [127.47396, 862206.0], [127.97081, 5795984.0], [128.96933, 1829834.0], [132.98396, 949485.0], [143.95281, 1700985.0], [144.95132, 2217990.0], [145.94981, 882647.0], [146.01504, 1415864.0], [147.02287, 1890160.0], [148.03068, 1831282.0], [149.03856, 2685573.0], [162.93965, 883833.0], [181.99164, 899784.0], [182.99953, 2628383.0], [184.00734, 13264301.0], [185.01067, 2448793.0], [186.00436, 4226800.0], [217.96843, 5755302.0], [218.97649, 3884486.0], [219.96545, 4241614.0], [220.97359, 2342590.0], [221.96252, 1004010.0], [236.98683, 1022114.0], [246.98244, 1003759.0], [253.9451, 34761116.0], [254.94846, 4932495.0], [255.94211, 33294622.0], [256.94546, 4374900.0], [257.93915, 10524256.0], [258.9426, 1364412.0], [259.93628, 1144513.0], [287.90622, 1272897.0], [289.9032, 1959947.0], [291.90027, 1307598.0], [323.88278, 47302104.0], [324.88611, 6032019.0], [325.87973, 75422216.0], [326.88306, 9608936.0], [327.87665, 47349400.0], [328.88004, 6017132.0], [329.87369, 15151001.0], [330.87704, 1884597.0], [331.87082, 2327663.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "PITHIPNORFGJPI-UHFFFAOYSA-N", "smiles": "ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.0073": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.0073": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98392": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98399": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "119.99947": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "121.0073": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02284": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98396": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02284": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "168.96046": "Theoretical m/z 168.96118, Mass diff 0 (0 ppm), Formula C8H3Cl2", "180.98376": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96071": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "252.93759": "Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3", "322.87485": "Theoretical m/z 322.875019, Mass diff 0 (0.52 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84381": "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC(Cl)=C(C(Cl)=C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "92", "compound_name": "2,3',4,4',5',6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2305.4, "precursor_mz": 357.84381, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.0073, 1335048.0], [73.51123, 663367.0], [74.01509, 1204484.0], [83.97615, 998969.0], [85.0073, 968546.0], [86.01511, 936857.0], [90.49174, 938040.0], [90.99562, 645830.0], [96.98392, 624273.0], [98.01512, 2406776.0], [99.0229, 635152.0], [107.97614, 1442993.0], [108.48004, 1052114.0], [108.98399, 4852882.0], [109.48563, 1050958.0], [109.9825, 3702698.0], [110.98102, 955794.0], [119.99947, 774392.0], [121.0073, 840742.0], [122.01508, 2094049.0], [123.02284, 876160.0], [125.96446, 2576642.0], [126.96302, 2626334.0], [127.96146, 787590.0], [131.97607, 1444228.0], [132.98396, 1355399.0], [133.97305, 811757.0], [134.98096, 660191.0], [143.95281, 6949772.0], [144.45444, 783555.0], [144.95129, 8602262.0], [145.45294, 1003153.0], [145.94981, 6544343.0], [146.015, 2706630.0], [146.94833, 1072226.0], [147.02284, 3247631.0], [148.03064, 1428140.0], [157.99167, 880584.0], [161.43727, 1004084.0], [161.93185, 812571.0], [162.43571, 1630895.0], [162.93036, 647704.0], [163.43433, 1031423.0], [168.96046, 708801.0], [179.9201, 936038.0], [180.91864, 1703436.0], [180.98376, 924600.0], [181.99162, 3164480.0], [182.9994, 3298858.0], [183.98872, 1449937.0], [184.99651, 991955.0], [203.92941, 801798.0], [205.92648, 847739.0], [215.9528, 576653.0], [216.96071, 1801653.0], [217.96841, 15290175.0], [218.95776, 1132590.0], [218.97171, 3016501.0], [219.96544, 9521972.0], [220.96875, 1373041.0], [221.96251, 1576848.0], [227.92937, 662560.0], [229.92647, 597331.0], [251.92946, 3722046.0], [252.93759, 3722838.0], [253.92647, 4167814.0], [254.9346, 3586176.0], [255.92349, 1614014.0], [256.9317, 1169147.0], [287.90616, 31820882.0], [288.90948, 4399560.0], [289.90314, 40485136.0], [290.90652, 5437886.0], [291.90018, 19605134.0], [292.9035, 2509861.0], [293.89728, 4191456.0], [322.87485, 2923034.0], [323.86426, 1060358.0], [324.87192, 4496002.0], [325.88031, 1103428.0], [326.86893, 2946534.0], [328.86588, 924025.0], [357.84381, 29869508.0], [358.84717, 3866049.0], [359.84076, 57028544.0], [360.84412, 7236262.0], [361.83771, 44783812.0], [362.84116, 5676280.0], [363.83475, 18634246.0], [364.83789, 2427742.0], [365.8316, 4302496.0], [366.83496, 572278.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "JHJMZCXLJXRCHK-UHFFFAOYSA-N", "smiles": "ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00728": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01508": "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00725": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "97.00732": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98394": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "121.00717": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "130.94495": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "132.98392": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03851": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "140.90581": "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3", "142.94496": "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2", "147.02278": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98384": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "166.94475": "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2", "178.92156": "Theoretical m/z 178.922208, Mass diff 0 (0 ppm), Formula C6H2Cl3", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96062": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "238.87964": "Theoretical m/z 238.875564, Mass diff -0.005 (0 ppm), Formula C5H4Cl5", "250.87978": "Theoretical m/z 250.875564, Mass diff -0.005 (0 ppm), Formula C6H4Cl5", "286.89822": "Theoretical m/z 286.89834, Mass diff 0 (0.42 ppm), SMILES *C=1C(*)=C(C(Cl)=C(Cl)C1Cl)C2=CC=CC(Cl)=C2, Annotation [C12H6Cl4-3H]+, Rule of HR True", "322.87491": "Theoretical m/z 322.875019, Mass diff 0 (0.34 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1C2=CC=CC(Cl)=C2, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84369": "Theoretical m/z 357.843873, Mass diff 0 (0.51 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "104", "compound_name": "2,3,3',4,5,6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2357.8, "precursor_mz": 357.84369, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00728, 251454.0], [74.01508, 366070.0], [75.02293, 367961.0], [83.97616, 294491.0], [85.00725, 418892.0], [91.49953, 283128.0], [97.00732, 392521.0], [98.01509, 281507.0], [99.0229, 311640.0], [107.97608, 369111.0], [108.98394, 2181578.0], [109.48558, 387763.0], [109.98245, 1440639.0], [117.93705, 337337.0], [119.9761, 662423.0], [121.00717, 360073.0], [122.01502, 771255.0], [125.96442, 1266073.0], [126.4661, 469269.0], [126.96294, 1219177.0], [127.46696, 284794.0], [127.96144, 370956.0], [130.94495, 291081.0], [131.97609, 1442170.0], [132.98392, 280461.0], [133.97316, 427863.0], [137.03851, 291538.0], [140.90581, 244690.0], [141.93709, 752446.0], [142.94496, 411002.0], [143.95274, 3565736.0], [144.45436, 410113.0], [144.95126, 3051477.0], [145.4529, 489107.0], [145.94975, 2040617.0], [146.01498, 660408.0], [146.94827, 302051.0], [147.02278, 1216762.0], [148.03061, 1193733.0], [155.976, 686115.0], [156.98384, 241009.0], [160.9332, 479063.0], [161.43729, 318829.0], [161.93172, 885015.0], [162.43593, 434564.0], [162.93028, 514086.0], [163.43434, 281251.0], [165.937, 240996.0], [166.94475, 296857.0], [178.92156, 572332.0], [179.92006, 424405.0], [180.91855, 279969.0], [181.99159, 636678.0], [182.9994, 1461336.0], [183.98869, 498377.0], [184.99644, 448225.0], [193.96831, 312512.0], [201.91365, 313873.0], [216.96062, 658632.0], [217.96834, 8389829.0], [218.95766, 336845.0], [218.97162, 1529098.0], [219.96535, 5302854.0], [220.96874, 812624.0], [221.96239, 939484.0], [225.91354, 407466.0], [227.91072, 344461.0], [238.87964, 396996.0], [250.87978, 263145.0], [251.92937, 1710636.0], [252.93752, 1529643.0], [253.92641, 1861917.0], [254.93452, 1343625.0], [255.92345, 771049.0], [256.93155, 451566.0], [263.8877, 253133.0], [273.84851, 239282.0], [286.89822, 293085.0], [287.90607, 15321887.0], [288.90939, 2391700.0], [289.90305, 19137548.0], [290.9064, 2805571.0], [291.90012, 8967636.0], [292.90341, 1243676.0], [293.89719, 1968694.0], [294.90045, 260167.0], [321.86688, 456940.0], [322.87491, 830664.0], [323.86408, 1063280.0], [324.87186, 1337288.0], [325.87997, 909981.0], [326.8689, 909766.0], [327.87738, 399537.0], [328.86572, 300288.0], [357.84369, 12992713.0], [358.84708, 1856743.0], [359.84064, 23564186.0], [360.84399, 3399987.0], [361.83758, 18467184.0], [362.841, 2580178.0], [363.8346, 7369355.0], [364.83792, 1125528.0], [365.83151, 1612944.0], [366.83478, 258171.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "HAZQOLYHFUUJJN-UHFFFAOYSA-N", "smiles": "ClC1=CC=C(Cl)C(=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00728": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00728": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "97.00726": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.984": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "121.00717": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.0229": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98395": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02284": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98384": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "178.92152": "Theoretical m/z 178.921665, Mass diff 0 (0.81 ppm), SMILES *C=1C(Cl)=CC=C(Cl)C1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True", "180.96042": "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "204.96062": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "216.96068": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "252.93761": "Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3", "322.87488": "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84381": "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "97", "compound_name": "2,3,3',4',5',6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2356.1, "precursor_mz": 357.84381, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00728, 2001439.0], [73.5112, 888113.0], [74.0151, 1842665.0], [83.97616, 1526535.0], [85.00728, 1628015.0], [86.01511, 1366227.0], [90.49174, 1248544.0], [90.99564, 830658.0], [91.49023, 894521.0], [97.00726, 917867.0], [98.01511, 3617165.0], [99.02293, 870585.0], [107.9761, 2254180.0], [108.48005, 1358138.0], [108.984, 7655590.0], [109.4786, 1433628.0], [109.98252, 5312850.0], [110.981, 1364056.0], [119.97611, 1175901.0], [121.00717, 1206170.0], [122.01506, 3341147.0], [123.0229, 1207866.0], [125.96448, 4264626.0], [126.963, 3894158.0], [127.96148, 1312804.0], [131.97615, 2122677.0], [132.98395, 2094210.0], [133.97311, 1194141.0], [134.981, 1058660.0], [143.95281, 9675491.0], [144.45444, 1069360.0], [144.95131, 12390048.0], [145.45296, 1478164.0], [145.9498, 9017158.0], [146.01502, 3783948.0], [146.94832, 1226440.0], [147.02284, 4203972.0], [148.03068, 2326924.0], [155.97601, 847179.0], [156.98384, 888677.0], [157.99176, 1209532.0], [160.9332, 1034838.0], [161.43747, 884724.0], [161.93181, 1728172.0], [162.4357, 1288316.0], [162.93034, 1094655.0], [163.43446, 823267.0], [168.9418, 1008663.0], [178.92152, 917980.0], [179.92004, 2443621.0], [180.91858, 3005291.0], [180.96042, 1552710.0], [181.9171, 899890.0], [181.99164, 4571687.0], [182.9994, 5260609.0], [183.98871, 1973912.0], [184.99644, 1452372.0], [204.96062, 874804.0], [205.92647, 841973.0], [215.95279, 1051354.0], [216.96068, 2733484.0], [217.9684, 22377460.0], [218.95779, 1576934.0], [218.97174, 4294898.0], [219.96542, 14193202.0], [220.96875, 2031920.0], [221.96251, 2304943.0], [227.92946, 916763.0], [229.9265, 891234.0], [251.92946, 5269947.0], [252.93761, 5308805.0], [253.92647, 5806923.0], [254.93456, 5061928.0], [255.92364, 2290014.0], [256.93173, 1722982.0], [287.90616, 45088884.0], [288.90945, 6196442.0], [289.90314, 59052752.0], [290.90646, 7574166.0], [291.90018, 28169676.0], [292.90353, 3448884.0], [293.89725, 5903061.0], [322.87488, 3360516.0], [323.86414, 1393039.0], [324.87201, 5498215.0], [325.88, 1072410.0], [326.86902, 3467760.0], [328.86612, 1026676.0], [357.84381, 42607844.0], [358.84717, 5473458.0], [359.84076, 82236640.0], [360.84412, 9960571.0], [361.83771, 65406020.0], [362.8411, 8307757.0], [363.83472, 27444266.0], [364.83804, 3473612.0], [365.83157, 6450292.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "ZAGRQXMWMRUYRB-UHFFFAOYSA-N", "smiles": "ClC1=CC=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00726": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00727": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "108.98396": "Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "132.98395": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02278": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98393": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "180.98372": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96062": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "357.84372": "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=CC1Cl)C2=C(Cl)C(Cl)=CC(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "64", "compound_name": "2,3,3',4',5,6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2360.8, "precursor_mz": 357.84372, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00726, 154588.0], [73.51115, 91322.0], [74.01509, 134361.0], [83.97617, 98881.0], [85.00727, 170146.0], [86.01511, 102755.0], [90.49174, 89333.0], [98.01509, 225434.0], [107.9761, 167810.0], [108.98396, 759054.0], [109.47864, 122336.0], [109.98246, 518143.0], [110.98093, 103489.0], [122.01506, 144111.0], [125.96446, 384918.0], [126.96297, 218407.0], [127.9615, 97388.0], [132.98395, 173538.0], [133.97313, 114920.0], [134.98091, 80850.0], [143.95276, 815390.0], [144.95126, 946592.0], [145.45296, 135219.0], [145.94977, 711756.0], [146.01497, 302571.0], [146.94824, 145203.0], [147.02278, 427874.0], [148.03062, 155194.0], [155.976, 94804.0], [156.98393, 95909.0], [161.93175, 198254.0], [179.92004, 163013.0], [180.91862, 247130.0], [180.98372, 123165.0], [181.99158, 243818.0], [182.9994, 485271.0], [215.95264, 95630.0], [216.96062, 199742.0], [217.96837, 1874667.0], [219.96538, 1460507.0], [221.96242, 234049.0], [227.92929, 97301.0], [251.9294, 481983.0], [252.93759, 283269.0], [253.92644, 248543.0], [254.93457, 392285.0], [255.9236, 147868.0], [256.93167, 91341.0], [287.9061, 4360092.0], [289.90308, 5085083.0], [291.90015, 2231100.0], [292.90344, 100469.0], [293.89719, 614535.0], [324.87192, 131577.0], [326.86899, 86336.0], [357.84372, 3741015.0], [358.84705, 137305.0], [359.8407, 7998616.0], [360.84406, 219766.0], [361.83765, 6181728.0], [362.84106, 418871.0], [363.83469, 2647986.0], [364.83792, 132998.0], [365.8316, 613472.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "SSTJUBQGYXNFFP-UHFFFAOYSA-N", "smiles": "ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00729": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "85.00726": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01504": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "97.00728": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "108.98396": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "109.00729": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "121.0073": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "130.94495": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "132.98389": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "142.94493": "Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1, Annotation [C6H4Cl2-3H]+, Rule of HR True", "145.00717": "Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H", "147.02275": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98392": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "166.9449": "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2", "180.98372": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "216.96065": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "250.92168": "Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3", "286.89853": "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4", "356.83582": "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.8049": "Theoretical m/z 391.804902, Mass diff 0 (0 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "111", "compound_name": "2,3,3',4',5,5',6-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2504.6, "precursor_mz": 391.8049, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00729, 686542.0], [83.97612, 850771.0], [85.00726, 799356.0], [86.01504, 566243.0], [89.98778, 744837.0], [90.49172, 869000.0], [90.99555, 556373.0], [95.9761, 396846.0], [97.00728, 396039.0], [98.01509, 1184580.0], [107.4722, 377646.0], [107.97611, 1843994.0], [108.48001, 947860.0], [108.98396, 967585.0], [109.00729, 1650626.0], [109.47855, 465996.0], [109.97317, 377732.0], [119.97607, 965078.0], [121.0073, 645557.0], [122.01503, 1032812.0], [125.4605, 481384.0], [125.96442, 2729466.0], [126.45908, 832848.0], [126.96295, 3234580.0], [127.46458, 577505.0], [127.96147, 1035292.0], [130.94495, 446993.0], [131.97609, 1901284.0], [132.98389, 810102.0], [133.9731, 832827.0], [142.94493, 2009310.0], [143.94344, 3052032.0], [143.97606, 912445.0], [144.94199, 1849272.0], [145.00717, 602062.0], [146.01498, 2816083.0], [147.02275, 992037.0], [155.97592, 643607.0], [156.98392, 515365.0], [160.93323, 4261446.0], [161.43488, 527440.0], [161.93172, 5616810.0], [162.93024, 4427104.0], [163.43192, 385800.0], [163.92874, 1136300.0], [166.9449, 477973.0], [167.97598, 532801.0], [168.94173, 491041.0], [177.9138, 520576.0], [178.91214, 776584.0], [179.41621, 717685.0], [179.91071, 748976.0], [179.97597, 1560750.0], [180.41482, 687004.0], [180.90932, 467136.0], [180.98372, 739782.0], [181.99158, 2960392.0], [182.99484, 582080.0], [183.98863, 664792.0], [191.95254, 463413.0], [195.90207, 515974.0], [196.90053, 1237884.0], [197.89908, 1155779.0], [198.89745, 626518.0], [215.9527, 2484207.0], [216.96065, 2488143.0], [217.94972, 1323736.0], [218.95773, 1026709.0], [219.94688, 524760.0], [227.9294, 381561.0], [250.92168, 860071.0], [251.92937, 11578834.0], [252.93257, 1989226.0], [253.92639, 11297232.0], [254.92964, 1216110.0], [255.92346, 3549350.0], [256.92673, 384236.0], [257.9205, 422028.0], [263.88754, 408944.0], [285.89041, 1803433.0], [286.89853, 2707007.0], [287.88751, 2580656.0], [288.89554, 3512341.0], [289.88452, 658130.0], [290.89258, 1751022.0], [291.88159, 554055.0], [292.8895, 424499.0], [321.86694, 17859912.0], [322.87021, 1279525.0], [323.86392, 30706872.0], [324.86725, 930191.0], [325.86093, 19753512.0], [326.8642, 1665235.0], [327.858, 6149699.0], [329.8551, 1037769.0], [356.83582, 1109290.0], [357.84363, 755315.0], [358.83286, 2486036.0], [360.83002, 2171418.0], [361.83694, 707133.0], [362.82703, 994409.0], [391.8049, 14021705.0], [392.80823, 2225136.0], [393.8017, 37165104.0], [395.79868, 35567436.0], [396.80209, 2538994.0], [397.79565, 18712486.0], [398.79907, 1073375.0], [399.79269, 5893396.0], [400.79611, 756458.0], [401.78964, 1083357.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H24O3", "inchikey": "SMKRKQBMYOFFMU-UHFFFAOYSA-N", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.03073": "Theoretical m/z 76.03075, Mass diff 0 (0.27 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-4H]+, Rule of HR False", "77.03854": "Theoretical m/z 77.038575, Mass diff 0 (0.46 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True", "78.0464": "Theoretical m/z 78.046401, Mass diff 0 (0.01 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False", "79.05421": "Theoretical m/z 79.054226, Mass diff 0 (0.2 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True", "81.06987": "Theoretical m/z 81.069878, Mass diff 0 (-0.09 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05422": "Theoretical m/z 91.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True", "92.06198": "Theoretical m/z 92.062048, Mass diff 0 (0.74 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False", "93.06988": "Theoretical m/z 93.069873, Mass diff 0 (0.07 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True", "94.04131": "Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085524, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True", "102.04638": "Theoretical m/z 102.046404, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-6H]+, Rule of HR False", "103.05421": "Theoretical m/z 103.054229, Mass diff 0 (0.18 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062054, Mass diff 0 (0.06 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False", "105.06987": "Theoretical m/z 105.069879, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True", "106.07764": "Theoretical m/z 106.077704, Mass diff 0 (0.6 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-2H]+, Rule of HR False", "107.08547": "Theoretical m/z 107.085529, Mass diff 0 (0.55 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True", "108.09332": "Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.1012": "Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05417": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08539": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10109": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11674": "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.0961": "Theoretical m/z 125.09609, Mass diff 0 (0.08 ppm), SMILES *OC(C(=C(*)CC#C)C)C*, Annotation [C8H12O+H]+, Rule of HR True", "128.06197": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "131.08553": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.05704": "Theoretical m/z 132.056967, Mass diff 0 (0.55 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False", "133.06474": "Theoretical m/z 133.064792, Mass diff 0 (0.39 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True", "134.07254": "Theoretical m/z 134.072617, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False", "135.08041": "Theoretical m/z 135.080442, Mass diff 0 (0.24 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O+H]+, Rule of HR True", "141.06972": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.09091": "Theoretical m/z 153.091001, Mass diff 0 (0.6 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True", "183.08006": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"}, "num_peaks": "55", "compound_name": "cis-Prallethrin", "retention_time": null, "retention_index": 2097.0, "precursor_mz": 286.00912, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.0468, 3485.0], [76.03073, 1644.0], [77.03854, 32650.0], [78.0464, 7447.0], [78.91778, 2961.0], [79.05421, 56670.0], [80.05754, 4737.0], [80.91573, 2058.0], [81.06987, 117038.0], [82.07319, 7959.0], [91.05422, 23102.0], [92.06198, 2986.0], [93.06988, 14246.0], [94.04131, 2323.0], [95.08552, 28791.0], [102.04638, 1524.0], [103.05421, 25609.0], [104.06206, 3414.0], [105.06987, 34198.0], [106.07764, 5773.0], [107.08547, 6811.0], [108.09332, 1405.0], [109.1012, 2065.0], [115.05417, 4875.0], [119.08539, 3852.0], [121.10109, 9429.0], [123.11674, 131100.0], [124.12013, 13878.0], [125.0961, 2212.0], [128.06197, 3102.0], [131.08553, 2737.0], [132.05704, 3447.0], [133.06474, 6882.0], [134.07254, 7743.0], [135.08041, 1973.0], [141.06972, 2602.0], [147.06545, 2056.0], [151.024, 3887.0], [152.06171, 2474.0], [153.0033, 2716.0], [153.09091, 9960.0], [155.08537, 1426.0], [168.11444, 4821.0], [183.08006, 1611.0], [192.98, 1683.0], [193.04964, 3039.0], [208.03142, 1634.0], [209.01143, 4096.0], [221.08415, 2379.0], [265.01968, 1850.0], [281.05096, 1431.0], [361.02612, 1588.0], [401.05399, 2560.0], [415.10605, 1637.0], [549.16034, 1658.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H24O3", "inchikey": "SMKRKQBMYOFFMU-UHFFFAOYSA-N", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03857": "Theoretical m/z 77.038575, Mass diff 0 (0.07 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046401, Mass diff 0 (0.25 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False", "79.05423": "Theoretical m/z 79.054226, Mass diff 0 (0.06 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True", "81.06989": "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08548": "Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "89.03858": "Theoretical m/z 89.038573, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-5H]+, Rule of HR True", "91.05425": "Theoretical m/z 91.054223, Mass diff 0 (0.29 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True", "92.06204": "Theoretical m/z 92.062048, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False", "93.06992": "Theoretical m/z 93.069873, Mass diff 0 (0.5 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.085524, Mass diff 0 (0.17 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True", "96.0933": "Theoretical m/z 96.093352, Mass diff 0 (0.54 ppm), SMILES *C(C=C(C)C)C(*)(*)C, Annotation [C7H14-2H]+, Rule of HR False", "103.05423": "Theoretical m/z 103.054229, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True", "104.06204": "Theoretical m/z 104.062054, Mass diff 0 (0.13 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False", "105.0699": "Theoretical m/z 105.069879, Mass diff 0 (0.2 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True", "107.0855": "Theoretical m/z 107.085529, Mass diff 0 (0.27 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True", "108.09332": "Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10122": "Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10115": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11678": "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.05972": "Theoretical m/z 125.059703, Mass diff 0 (0.13 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True", "125.13243": "Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True", "128.06198": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06984": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.05708": "Theoretical m/z 132.056967, Mass diff 0 (0.85 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False", "133.06479": "Theoretical m/z 133.064792, Mass diff 0 (0.02 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True", "134.07256": "Theoretical m/z 134.072617, Mass diff 0 (0.43 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False", "135.1167": "Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "145.06476": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.09096": "Theoretical m/z 153.091001, Mass diff 0 (0.27 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True"}, "num_peaks": "64", "compound_name": "trans-Prallethrin", "retention_time": null, "retention_index": 2102.2, "precursor_mz": 299.06155, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03857, 29518.0], [78.04642, 7631.0], [78.91779, 1802.0], [79.05423, 56765.0], [81.06989, 100583.0], [82.07321, 7537.0], [83.08548, 2844.0], [89.03858, 1418.0], [91.05425, 21011.0], [92.06204, 1650.0], [93.06992, 10489.0], [93.94123, 1736.0], [95.08554, 30522.0], [96.0933, 1893.0], [103.05423, 21984.0], [104.06204, 3310.0], [105.0699, 26431.0], [106.07321, 5806.0], [107.0855, 5804.0], [108.09332, 1848.0], [109.10122, 5441.0], [115.05421, 1417.0], [118.07763, 1419.0], [119.08559, 2463.0], [121.10115, 10034.0], [123.11678, 115400.0], [124.12021, 14638.0], [125.05972, 2925.0], [125.13243, 1409.0], [128.06198, 1960.0], [129.06984, 1221.0], [131.08556, 1872.0], [132.05708, 3865.0], [133.01358, 1281.0], [133.06479, 7864.0], [134.07256, 7547.0], [135.1167, 1294.0], [138.98785, 1304.0], [145.06476, 1588.0], [149.04478, 2719.0], [150.04439, 1243.0], [151.02402, 1378.0], [151.04156, 1492.0], [153.09096, 6850.0], [154.09404, 1629.0], [155.08533, 1206.0], [167.05531, 1414.0], [168.11443, 4174.0], [173.94962, 1526.0], [194.99611, 1534.0], [211.06036, 3222.0], [221.08429, 2537.0], [227.02205, 2978.0], [229.00137, 1221.0], [239.09489, 2157.0], [281.05093, 2444.0], [283.0304, 7340.0], [295.10284, 1200.0], [299.06155, 2721.0], [327.03543, 2045.0], [341.0874, 3375.0], [360.02823, 1600.0], [387.00201, 1986.0], [490.1243, 1179.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H26O3", "inchikey": "VEMKTZHHVJILDY-WOJBJXKFSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"70.07769": "Theoretical m/z 70.077698, Mass diff 0 (0.12 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False", "71.08552": "Theoretical m/z 71.085524, Mass diff 0 (0.05 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True", "77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05422": "Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06203": "Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06989": "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.0855": "Theoretical m/z 83.085529, Mass diff 0 (0.35 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.09337": "Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12]+, Rule of HR False", "85.10119": "Theoretical m/z 85.101179, Mass diff 0 (0.13 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True", "89.03863": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "92.06204": "Theoretical m/z 92.062051, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False", "93.06994": "Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True", "95.08553": "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "96.0934": "Theoretical m/z 96.093352, Mass diff 0 (0.5 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-2H]+, Rule of HR False", "97.10121": "Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "99.11684": "Theoretical m/z 99.116827, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14+H]+, Rule of HR True", "102.0464": "Theoretical m/z 102.046398, Mass diff 0 (0.02 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False", "103.05421": "Theoretical m/z 103.054223, Mass diff 0 (0.13 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True", "105.06991": "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True", "107.0855": "Theoretical m/z 107.085527, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10118": "Theoretical m/z 109.101175, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.11683": "Theoretical m/z 111.116825, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True", "113.13242": "Theoretical m/z 113.132475, Mass diff 0 (0.48 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16+H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054223, Mass diff 0 (0.03 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True", "117.06983": "Theoretical m/z 117.069873, Mass diff 0 (0.37 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True", "121.06471": "Theoretical m/z 121.064792, Mass diff 0 (0.68 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True", "123.11678": "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.13243": "Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True", "127.05419": "Theoretical m/z 127.054229, Mass diff 0 (0.31 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True", "127.14809": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "128.06203": "Theoretical m/z 128.062054, Mass diff 0 (0.19 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False", "129.06982": "Theoretical m/z 129.069879, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-3H]+, Rule of HR True", "139.05428": "Theoretical m/z 139.054229, Mass diff 0 (0.37 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True", "141.06978": "Theoretical m/z 141.069879, Mass diff 0 (0.7 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True", "143.08548": "Theoretical m/z 143.085529, Mass diff 0 (0.34 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True", "145.0648": "Theoretical m/z 145.064798, Mass diff 0 (0.02 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True", "146.07256": "Theoretical m/z 146.072623, Mass diff 0 (0.43 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False", "153.06976": "Theoretical m/z 153.069869, Mass diff 0 (0.71 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True", "157.06473": "Theoretical m/z 157.064792, Mass diff 0 (0.4 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True", "165.06975": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "171.08034": "Theoretical m/z 171.080448, Mass diff 0 (0.63 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True", "279.17487": "Theoretical m/z 279.17489, Mass diff -0.001 (0 ppm), Formula C20H23O"}, "num_peaks": "74", "compound_name": "cis-Resmethrin", "retention_time": null, "retention_index": 2394.5, "precursor_mz": 338.18805, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07769, 3510.0], [71.08552, 21197.0], [73.04678, 4767.0], [77.03856, 8628.0], [78.04642, 5465.0], [79.05422, 23285.0], [80.06203, 1944.0], [80.91578, 1887.0], [81.06989, 96153.0], [82.0732, 7502.0], [83.0855, 23717.0], [84.09337, 2735.0], [85.10119, 24189.0], [86.10468, 2479.0], [89.03863, 2639.0], [91.05424, 36454.0], [92.06204, 4145.0], [93.06994, 8173.0], [95.08553, 26969.0], [96.0934, 2220.0], [97.10121, 4761.0], [99.11684, 4921.0], [102.0464, 3306.0], [103.05421, 3584.0], [105.06991, 6015.0], [107.0855, 7005.0], [109.10118, 7318.0], [110.10897, 6989.0], [111.11683, 5002.0], [113.13242, 3659.0], [115.05422, 47963.0], [116.05765, 8746.0], [117.06983, 8991.0], [118.07777, 2249.0], [121.06471, 8312.0], [123.11678, 83964.0], [124.12018, 9484.0], [125.13243, 2098.0], [127.05419, 4706.0], [127.14809, 2727.0], [128.06203, 177502.0], [129.06982, 31044.0], [130.07781, 2865.0], [139.05428, 4981.0], [141.06978, 38413.0], [142.07774, 12383.0], [143.08548, 134305.0], [144.08881, 15731.0], [145.0648, 6924.0], [146.07256, 2016.0], [151.02396, 2692.0], [152.06186, 2647.0], [153.06976, 4249.0], [155.06021, 13523.0], [157.06473, 5177.0], [165.06975, 1897.0], [166.07332, 3661.0], [170.07254, 5459.0], [171.08034, 39488.0], [172.08814, 23004.0], [184.0881, 2283.0], [191.00064, 5279.0], [207.03218, 3478.0], [210.01092, 2131.0], [223.06355, 3839.0], [239.09477, 5068.0], [268.97839, 1807.0], [279.17487, 3177.0], [281.05112, 4049.0], [285.0094, 2923.0], [285.07959, 2107.0], [299.06152, 4915.0], [355.06982, 4485.0], [359.02862, 3360.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H26O3", "inchikey": "VEMKTZHHVJILDY-VQTJNVASSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.03077": "Theoretical m/z 76.030753, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04644": "Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.04916": "Theoretical m/z 83.049139, Mass diff 0 (0.25 ppm), SMILES *C1=COC(=C1)C*, Annotation [C5H6O+H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "92.06211": "Theoretical m/z 92.062051, Mass diff 0 (0.65 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False", "93.06996": "Theoretical m/z 93.069876, Mass diff 0 (0.91 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True", "94.04138": "Theoretical m/z 94.041313, Mass diff 0 (0.71 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08557": "Theoretical m/z 95.085527, Mass diff 0 (0.45 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "102.04643": "Theoretical m/z 102.046398, Mass diff 0 (0.31 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False", "103.05426": "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True", "104.06209": "Theoretical m/z 104.062048, Mass diff 0 (0.4 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True", "107.08557": "Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10123": "Theoretical m/z 109.101175, Mass diff 0 (0.51 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05426": "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True", "117.06988": "Theoretical m/z 117.069873, Mass diff 0 (0.06 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True", "119.08554": "Theoretical m/z 119.085524, Mass diff 0 (0.14 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10+H]+, Rule of HR True", "121.06481": "Theoretical m/z 121.064792, Mass diff 0 (0.15 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True", "121.10121": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11682": "Theoretical m/z 123.116825, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05415": "Theoretical m/z 127.054229, Mass diff 0 (0.62 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True", "128.06206": "Theoretical m/z 128.062054, Mass diff 0 (0.05 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False", "139.05429": "Theoretical m/z 139.054229, Mass diff 0 (0.44 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True", "141.06987": "Theoretical m/z 141.069879, Mass diff 0 (0.06 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True", "143.08553": "Theoretical m/z 143.085529, Mass diff 0 (0.01 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True", "145.06479": "Theoretical m/z 145.064798, Mass diff 0 (0.05 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True", "146.07268": "Theoretical m/z 146.072623, Mass diff 0 (0.39 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False", "147.08026": "Theoretical m/z 147.080448, Mass diff 0 (1.28 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-H]+, Rule of HR True", "151.11166": "Theoretical m/z 151.111744, Mass diff 0 (0.55 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O-H]+, Rule of HR True", "153.06979": "Theoretical m/z 153.069869, Mass diff 0 (0.52 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True", "157.06483": "Theoretical m/z 157.064792, Mass diff 0 (0.24 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True", "161.05974": "Theoretical m/z 161.059712, Mass diff 0 (0.17 ppm), SMILES *C=C(*)COC(=O)C(*)C(*)C=C(C)C, Annotation [C10H16O2-7H]+, Rule of HR True", "166.09874": "Theoretical m/z 166.098837, Mass diff 0 (0.59 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-2H]+, Rule of HR False", "171.08035": "Theoretical m/z 171.080448, Mass diff 0 (0.57 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True", "203.14313": "Theoretical m/z 203.14359, Mass diff 0 (0 ppm), Formula C14H19O", "279.17438": "Theoretical m/z 279.17489, Mass diff 0 (0 ppm), Formula C20H23O", "323.16406": "Theoretical m/z 323.164173, Mass diff 0 (0.35 ppm), SMILES *C(=CC1C(C(=O)OCC2=COC(=C2)CC=3C=CC=CC3)C1(C)C)C, Annotation [C21H24O3-H]+, Rule of HR True"}, "num_peaks": "59", "compound_name": "trans-Resmethrin", "retention_time": null, "retention_index": 2407.6, "precursor_mz": 326.96612, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[76.03077, 6235.0], [77.0386, 12240.0], [78.04644, 15050.0], [79.05426, 82590.0], [80.05761, 11321.0], [81.06992, 335579.0], [82.07323, 21731.0], [83.04916, 29385.0], [89.03862, 15634.0], [91.05428, 124019.0], [92.06211, 14026.0], [93.06996, 23327.0], [94.04138, 10329.0], [95.08557, 69865.0], [102.04643, 12473.0], [103.05426, 8861.0], [104.06209, 7170.0], [105.06993, 16792.0], [107.08557, 19992.0], [109.10123, 7041.0], [110.10907, 13938.0], [115.05426, 157655.0], [116.05762, 25247.0], [117.06988, 27691.0], [119.08554, 11783.0], [121.06481, 8628.0], [121.10121, 29752.0], [123.11682, 327467.0], [124.12019, 31329.0], [126.0463, 7522.0], [127.05415, 17997.0], [128.06206, 570465.0], [129.06545, 101824.0], [139.05429, 12926.0], [141.06987, 120877.0], [142.07777, 39941.0], [143.08553, 382121.0], [144.08888, 54648.0], [145.06479, 32280.0], [146.07268, 5936.0], [147.06563, 14518.0], [147.08026, 8246.0], [149.04482, 6220.0], [151.11166, 5992.0], [152.062, 14102.0], [153.06979, 5850.0], [155.06035, 34942.0], [157.06483, 17003.0], [161.05974, 5743.0], [166.09874, 14167.0], [170.07251, 10417.0], [171.08035, 112530.0], [172.08826, 62862.0], [203.14313, 10474.0], [207.03226, 8127.0], [239.09486, 13133.0], [279.17438, 14067.0], [285.00973, 6077.0], [323.16406, 7549.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25NO4", "inchikey": "CXBMCYHAMVGWJQ-HUUCEWRRSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"70.07772": "Theoretical m/z 70.077698, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False", "77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05423": "Theoretical m/z 79.054223, Mass diff 0 (0.08 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True", "80.06206": "Theoretical m/z 80.062048, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False", "82.07771": "Theoretical m/z 82.077698, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10]+, Rule of HR False", "83.08552": "Theoretical m/z 83.085524, Mass diff 0 (0.04 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10+H]+, Rule of HR True", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08553": "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06993": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.04131": "Theoretical m/z 106.041317, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-4H]+, Rule of HR False", "107.04915": "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.05692": "Theoretical m/z 108.056967, Mass diff 0 (0.44 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False", "109.10126": "Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "121.06472": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "128.06204": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "135.04404": "Theoretical m/z 135.044061, Mass diff 0 (0.16 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True", "153.06984": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08527": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "164.07051": "Theoretical m/z 164.070606, Mass diff 0 (0.58 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True", "183.08028": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "225.11238": "Theoretical m/z 225.112684, Mass diff 0 (0 ppm), Formula C12H17O4", "282.05084": "Theoretical m/z 282.055503, Mass diff 0.004 (0 ppm), Formula C19H8NO2"}, "num_peaks": "41", "compound_name": "cis-Tetramethrin", "retention_time": null, "retention_index": 2448.8, "precursor_mz": 327.03519, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07772, 3204.0], [77.03857, 16516.0], [78.91779, 3265.0], [79.05423, 3114.0], [80.06206, 11895.0], [80.91577, 6056.0], [82.07771, 7123.0], [83.08552, 6697.0], [91.05425, 15744.0], [93.06992, 14017.0], [93.94128, 3024.0], [95.08553, 9494.0], [105.06993, 12040.0], [106.04131, 2863.0], [107.04915, 18566.0], [108.05692, 11930.0], [109.10126, 5001.0], [121.06472, 7453.0], [123.1168, 10641.0], [128.06204, 3733.0], [135.04404, 32272.0], [153.06984, 2976.0], [155.08527, 4164.0], [164.07051, 278034.0], [165.07387, 29044.0], [167.05531, 3470.0], [183.08028, 15423.0], [211.00819, 4021.0], [211.06033, 5791.0], [225.04283, 13760.0], [225.11238, 4767.0], [226.04178, 4429.0], [227.0221, 5511.0], [229.00142, 4649.0], [239.09482, 2864.0], [265.01965, 3277.0], [266.99908, 6288.0], [281.05106, 3075.0], [282.05084, 3896.0], [359.02835, 3395.0], [360.02795, 3051.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25NO4", "inchikey": "CXBMCYHAMVGWJQ-CABCVRRESA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.0386": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05426": "Theoretical m/z 79.054223, Mass diff 0 (0.46 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True", "80.06209": "Theoretical m/z 80.062048, Mass diff 0 (0.52 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06994": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.05698": "Theoretical m/z 108.056967, Mass diff 0 (0.12 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False", "120.0808": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "121.10122": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11681": "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "135.04407": "Theoretical m/z 135.044061, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True", "136.0394": "Theoretical m/z 136.0393, Mass diff 0 (0.73 ppm), SMILES *C=1C(=O)N(*)C(=O)C1CCC*, Annotation [C7H9NO2-3H]+, Rule of HR True", "164.07054": "Theoretical m/z 164.070606, Mass diff 0 (0.4 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True", "167.0855": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"}, "num_peaks": "22", "compound_name": "trans-Tetramethrin", "retention_time": null, "retention_index": 2468.0, "precursor_mz": 327.03525, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.0386, 85960.0], [79.05426, 185780.0], [80.06209, 39322.0], [81.06992, 238572.0], [82.07327, 18511.0], [91.05428, 70720.0], [93.06995, 81922.0], [94.04137, 19517.0], [95.08556, 74522.0], [105.06994, 26822.0], [107.04917, 218032.0], [108.05698, 47704.0], [120.0808, 17837.0], [121.10122, 38092.0], [123.11681, 214163.0], [124.12022, 18323.0], [135.04407, 149140.0], [136.0394, 27262.0], [164.07054, 1199881.0], [165.07394, 163046.0], [167.0855, 14565.0], [182.10455, 14693.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22ClF3O2", "inchikey": "OMFRMAHOUUJSGP-IRHGGOMRSA-N", "smiles": "CC1=C(C=CC=C1COC(=O)[C@@H]1[C@H](\\C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=CC(*)=C1C, Annotation [C7H8-H]+, Rule of HR True", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "127.03537": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "139.05417": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.05103": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "153.06981": "Theoretical m/z 153.069873, Mass diff 0 (0.41 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1*, Annotation [C12H10-H]+, Rule of HR True", "165.06984": "Theoretical m/z 165.069879, Mass diff 0 (0.24 ppm), SMILES *C1=C(C=CC=C1C*)C=2C=CC=CC2, Annotation [C13H12-3H]+, Rule of HR True", "166.07752": "Theoretical m/z 166.077704, Mass diff 0 (1.11 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C13H12-2H]+, Rule of HR False", "176.06198": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "178.07765": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08542": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.10103": "Theoretical m/z 181.101169, Mass diff 0 (0.77 ppm), SMILES *CC1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C14H14-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Bifenthrin", "retention_time": null, "retention_index": 2464.2, "precursor_mz": 355.06982, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03857, 56682.0], [91.05428, 100368.0], [115.05423, 122107.0], [127.03537, 55190.0], [139.05417, 57087.0], [141.05103, 322726.0], [152.062, 292204.0], [153.06981, 394468.0], [154.07318, 73353.0], [164.062, 117682.0], [165.06984, 3238298.0], [166.07752, 3989494.0], [167.08099, 657728.0], [168.08434, 59478.0], [176.06198, 72465.0], [178.07765, 460872.0], [179.08542, 552822.0], [180.0932, 388519.0], [181.10103, 5209914.0], [182.10442, 725352.0], [183.10777, 59089.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H23NO3", "inchikey": "XQUXKZZNEFRCAW-UHFFFAOYSA-N", "smiles": "CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.03074": "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.04913": "Theoretical m/z 83.049142, Mass diff 0 (0.15 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True", "84.09336": "Theoretical m/z 84.093352, Mass diff 0 (0.1 ppm), SMILES *C(C)(C)C(*)(C)C, Annotation [C6H14-2H]+, Rule of HR False", "88.03075": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04134": "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08555": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.1012": "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C1C(C)(C)C1(C)C, Annotation [C7H14-H]+, Rule of HR True", "103.04164": "Theoretical m/z 103.042199, Mass diff 0 (0 ppm), Formula C7H5N", "109.06481": "Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=O)C1C(*)(C)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "114.03384": "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04945": "Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "123.0804": "Theoretical m/z 123.08099, Mass diff 0 (0 ppm), Formula C8H11O", "125.09609": "Theoretical m/z 125.096088, Mass diff 0 (0.02 ppm), SMILES *C(=O)C1C(C)(C)C1(C)C, Annotation [C8H14O-H]+, Rule of HR True", "127.05423": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06982": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06973": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06464": "Theoretical m/z 169.064792, Mass diff 0 (0.9 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "177.0573": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.06494": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "180.08066": "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06464": "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08025": "Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "190.06497": "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3", "197.05971": "Theoretical m/z 197.059701, Mass diff 0 (0.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06734": "Theoretical m/z 198.067526, Mass diff 0 (0.94 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.05997": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "208.07568": "Theoretical m/z 208.075687, Mass diff 0 (0.03 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "210.06744": "Theoretical m/z 210.067532, Mass diff 0 (0.44 ppm), SMILES *OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C14H14O2-4H]+, Rule of HR False", "290.15393": "Theoretical m/z 290.154489, Mass diff 0 (0 ppm), Formula C20H20NO", "304.16953": "Theoretical m/z 304.170139, Mass diff 0 (0 ppm), Formula C21H22NO", "334.14356": "Theoretical m/z 334.143757, Mass diff 0 (0.59 ppm), SMILES *C1(C)C(C(=O)OC(C#N)C=2C=CC=C(OC=3C=CC=CC3)C2)C1(C)C, Annotation [C21H21NO3-H]+, Rule of HR True", "349.16678": "Theoretical m/z 349.167237, Mass diff 0 (1.31 ppm), SMILES N#CC(OC(=O)C1C(C)(C)C1(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C22H23NO3]+, Rule of HR False"}, "num_peaks": "69", "compound_name": "Fenpropathrin", "retention_time": null, "retention_index": 2481.2, "precursor_mz": 349.16678, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02606, 21733.0], [76.03074, 29588.0], [77.03857, 105064.0], [78.04642, 27807.0], [79.05424, 69907.0], [81.06988, 63172.0], [83.04913, 171589.0], [84.09336, 60414.0], [88.03075, 28879.0], [89.03857, 32140.0], [91.05426, 46676.0], [93.06992, 20062.0], [94.04134, 21484.0], [95.08555, 196618.0], [97.1012, 651080.0], [98.10455, 46424.0], [103.04164, 30056.0], [109.06481, 20103.0], [114.03384, 84286.0], [115.05422, 147127.0], [116.04945, 105405.0], [123.0804, 87746.0], [125.09609, 349595.0], [126.0994, 27717.0], [127.05423, 26839.0], [139.0542, 55523.0], [140.04935, 33649.0], [141.06982, 234500.0], [142.07312, 31073.0], [151.02402, 50197.0], [152.06195, 372541.0], [153.06973, 218476.0], [154.07329, 44228.0], [155.0603, 40137.0], [165.06982, 21401.0], [167.05533, 74360.0], [168.05702, 57491.0], [169.06464, 131102.0], [170.06793, 20079.0], [177.0573, 21624.0], [178.06494, 48570.0], [179.06027, 46954.0], [180.08066, 340758.0], [181.06464, 1984242.0], [182.06801, 282913.0], [183.08025, 39950.0], [190.06497, 31057.0], [197.05971, 37224.0], [198.06734, 23097.0], [206.05997, 122488.0], [207.03224, 40348.0], [207.06775, 61437.0], [208.07568, 119643.0], [209.08347, 322968.0], [210.06744, 257220.0], [211.06042, 41834.0], [219.0679, 42983.0], [225.04282, 93236.0], [227.02205, 36968.0], [239.09485, 76553.0], [247.09908, 23685.0], [265.0733, 507390.0], [266.07654, 85455.0], [290.15393, 29532.0], [299.06155, 100278.0], [304.16953, 40606.0], [334.14356, 86672.0], [349.16678, 32043.0], [359.02826, 32863.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H26O3", "inchikey": "SBNFWQZLDJGRLK-SFTDATJTSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.08557": "Theoretical m/z 71.085524, Mass diff 0 (0.65 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True", "74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06201": "Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08548": "Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "85.10121": "Theoretical m/z 85.101179, Mass diff 0 (0.36 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True", "89.03856": "Theoretical m/z 89.038575, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04649": "Theoretical m/z 90.046401, Mass diff 0 (0.99 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05427": "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "93.06995": "Theoretical m/z 93.069876, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True", "94.04136": "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.10124": "Theoretical m/z 97.101177, Mass diff 0 (0.65 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "105.06994": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08556": "Theoretical m/z 107.085527, Mass diff 0 (0.31 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10121": "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.062": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06989": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06476": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05409": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "128.06204": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06984": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "139.05412": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.06485": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08546": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06473": "Theoretical m/z 169.064792, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "181.06467": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07252": "Theoretical m/z 182.072623, Mass diff 0 (0.56 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.08037": "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05969": "Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2", "235.11165": "Theoretical m/z 235.11229, Mass diff 0 (0 ppm), Formula C17H15O"}, "num_peaks": "62", "compound_name": "cis-Phenothrin", "retention_time": null, "retention_index": 2517.1, "precursor_mz": 344.97644, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.08557, 2068.0], [73.04684, 3255.0], [74.01511, 2771.0], [77.03858, 17028.0], [78.04645, 6383.0], [79.05424, 34612.0], [80.06201, 2646.0], [81.06992, 139601.0], [82.07329, 10900.0], [83.08548, 4451.0], [85.10121, 3210.0], [89.03856, 20323.0], [90.04649, 3300.0], [91.05427, 21053.0], [93.06995, 12634.0], [94.04136, 2226.0], [95.08556, 28649.0], [97.10124, 3940.0], [105.06994, 10218.0], [107.08556, 8615.0], [109.10121, 5332.0], [115.05421, 24369.0], [116.062, 4087.0], [117.06989, 2007.0], [121.06476, 16522.0], [123.1168, 159763.0], [124.12017, 20311.0], [127.05409, 2537.0], [128.06204, 13877.0], [129.06984, 9809.0], [131.08556, 2872.0], [139.05412, 6769.0], [141.06985, 13690.0], [142.07776, 3222.0], [145.06485, 3199.0], [147.06561, 2715.0], [152.06195, 14319.0], [153.06979, 47488.0], [154.07768, 19145.0], [155.08546, 29344.0], [156.08885, 7023.0], [164.06192, 2460.0], [165.06982, 39600.0], [166.07314, 7208.0], [168.05693, 45313.0], [169.06473, 11368.0], [181.06467, 22646.0], [182.07252, 15465.0], [183.08037, 191193.0], [184.08824, 50440.0], [185.09148, 5285.0], [191.00078, 2084.0], [193.04996, 3269.0], [197.05969, 2005.0], [207.03229, 4256.0], [226.04187, 8326.0], [235.11165, 2640.0], [252.07819, 2175.0], [266.99912, 2135.0], [281.05112, 2430.0], [299.06162, 2428.0], [355.0697, 6142.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H26O3", "inchikey": "SBNFWQZLDJGRLK-UHFFFAOYSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03859": "Theoretical m/z 89.038575, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04642": "Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05425": "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "92.06212": "Theoretical m/z 92.062051, Mass diff 0 (0.75 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8]+, Rule of HR False", "93.06994": "Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.085527, Mass diff 0 (0.14 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.10126": "Theoretical m/z 97.101177, Mass diff 0 (0.86 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08554": "Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.1012": "Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.10118": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05424": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06982": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "139.05417": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.06483": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.06978": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08539": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.10109": "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06468": "Theoretical m/z 169.064792, Mass diff 0 (0.66 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "181.06467": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.0726": "Theoretical m/z 182.072623, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.08034": "Theoretical m/z 183.080448, Mass diff 0 (0.59 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05942": "Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2", "198.06747": "Theoretical m/z 198.067526, Mass diff 0 (0.28 ppm), SMILES *OCC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"}, "num_peaks": "55", "compound_name": "trans-Phenothrin", "retention_time": null, "retention_index": 2532.4, "precursor_mz": 344.97592, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.04681, 13420.0], [77.03858, 52518.0], [78.04643, 28011.0], [79.05424, 189951.0], [80.05762, 13406.0], [81.0699, 671296.0], [82.07324, 50495.0], [89.03859, 85456.0], [90.04642, 15755.0], [91.05425, 99517.0], [92.06212, 10222.0], [93.06994, 30829.0], [95.08554, 142619.0], [97.10126, 8682.0], [103.05421, 10791.0], [105.06992, 48131.0], [107.08554, 43491.0], [109.1012, 17047.0], [115.05424, 89082.0], [116.05759, 19074.0], [121.10118, 71248.0], [122.10449, 9420.0], [123.1168, 858460.0], [124.12022, 93773.0], [127.05424, 11767.0], [128.06203, 76050.0], [129.06982, 53668.0], [139.05417, 29552.0], [141.06985, 61809.0], [142.07764, 15454.0], [145.06483, 15527.0], [149.04478, 19722.0], [152.06195, 54945.0], [153.06978, 212194.0], [154.07761, 86475.0], [155.08539, 129738.0], [156.09328, 29425.0], [157.10109, 10623.0], [164.06201, 17449.0], [165.06981, 177375.0], [166.07312, 30136.0], [168.0569, 209911.0], [169.06468, 60402.0], [181.06467, 122415.0], [182.0726, 53973.0], [183.08034, 808940.0], [184.08366, 223484.0], [185.09157, 14542.0], [193.07591, 14464.0], [197.05942, 16694.0], [198.06747, 8806.0], [209.01154, 9507.0], [225.04285, 10057.0], [227.02208, 10678.0], [252.07805, 12081.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H25NO3", "inchikey": "FJDPATXIBIBRIM-UHFFFAOYSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.0308": "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.04915": "Theoretical m/z 83.049142, Mass diff 0 (0.09 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True", "88.03082": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06207": "Theoretical m/z 92.062052, Mass diff 0 (0.2 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04136": "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.06485": "Theoretical m/z 97.064789, Mass diff 0 (0.63 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True", "97.10121": "Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06989": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08554": "Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10122": "Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.04412": "Theoretical m/z 111.044053, Mass diff 0 (0.6 ppm), SMILES *OC(=O)C1C(*)C1(C)C, Annotation [C6H10O2-3H]+, Rule of HR True", "114.03388": "Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04941": "Theoretical m/z 116.049472, Mass diff 0 (0.54 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10117": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11679": "Theoretical m/z 123.116825, Mass diff 0 (0.28 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "139.05421": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "139.11174": "Theoretical m/z 139.111738, Mass diff 0 (0.01 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True", "140.04938": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06981": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "149.09592": "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O", "153.06972": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0854": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06978": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.10655": "Theoretical m/z 167.106662, Mass diff 0 (0.67 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True", "169.0647": "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "177.05734": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.07764": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "180.08072": "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "190.06493": "Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3", "197.05975": "Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06735": "Theoretical m/z 198.067526, Mass diff 0 (0.89 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.06003": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "252.07782": "Theoretical m/z 252.078106, Mass diff 0 (1.14 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False"}, "num_peaks": "69", "compound_name": "cis-Cyphenothrin", "retention_time": null, "retention_index": 2652.8, "precursor_mz": 375.18237, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[76.0308, 4979.0], [77.03858, 42402.0], [78.04642, 8623.0], [79.05424, 98211.0], [80.0576, 11842.0], [81.0699, 373502.0], [82.07323, 20638.0], [83.04915, 9802.0], [88.03082, 3963.0], [89.03857, 5668.0], [91.05426, 45265.0], [92.06207, 4737.0], [93.06992, 40490.0], [94.04136, 6308.0], [95.08556, 86727.0], [96.08891, 8937.0], [97.06485, 11502.0], [97.10121, 13769.0], [103.05417, 4774.0], [105.06989, 23485.0], [107.08554, 19232.0], [109.10122, 12700.0], [111.04412, 4320.0], [114.03388, 14935.0], [115.05422, 30482.0], [116.04941, 10578.0], [119.08559, 5121.0], [121.10117, 99111.0], [122.10449, 10491.0], [123.11679, 378371.0], [124.12021, 39539.0], [126.04621, 3840.0], [139.05421, 13615.0], [139.11174, 22582.0], [140.04938, 5227.0], [141.06981, 30149.0], [142.07314, 6038.0], [149.09592, 5489.0], [151.02406, 13523.0], [152.06197, 84833.0], [153.06972, 47916.0], [154.07307, 9579.0], [155.06023, 7438.0], [155.0854, 7302.0], [165.06978, 4995.0], [167.05531, 23188.0], [167.10655, 23884.0], [168.05695, 20042.0], [169.0647, 25870.0], [170.06805, 3908.0], [177.05734, 4641.0], [178.07764, 9313.0], [179.0603, 5629.0], [180.08072, 42508.0], [181.06468, 253709.0], [182.06807, 37325.0], [190.06493, 6970.0], [197.05975, 11441.0], [198.06735, 4936.0], [206.06003, 26244.0], [207.03218, 16884.0], [207.06807, 15919.0], [208.03154, 8365.0], [209.08353, 41255.0], [210.08673, 6747.0], [211.0605, 5062.0], [226.04187, 4267.0], [252.07782, 10732.0], [299.06155, 4258.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H25NO3", "inchikey": "FJDPATXIBIBRIM-QFMSAKRMSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08556": "Theoretical m/z 83.085529, Mass diff 0 (0.37 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "87.04401": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "88.03074": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.1012": "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "103.0542": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08553": "Theoretical m/z 107.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10126": "Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "114.0338": "Theoretical m/z 114.033822, Mass diff 0 (0.2 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04938": "Theoretical m/z 116.049472, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.0855": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06481": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "121.10118": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11681": "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05429": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "139.05426": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "139.11171": "Theoretical m/z 139.111738, Mass diff 0 (0.2 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True", "140.04938": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06984": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "149.09604": "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "167.10664": "Theoretical m/z 167.106662, Mass diff 0 (0.13 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True", "169.06467": "Theoretical m/z 169.064792, Mass diff 0 (0.72 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "178.0649": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "179.08545": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08026": "Theoretical m/z 183.080448, Mass diff 0 (1.03 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "190.06496": "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3", "197.05975": "Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06731": "Theoretical m/z 198.067526, Mass diff 0 (1.09 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.05997": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10205": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "252.07788": "Theoretical m/z 252.078106, Mass diff 0 (0.9 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False"}, "num_peaks": "64", "compound_name": "trans-Cyphenothrin", "retention_time": null, "retention_index": 2656.7, "precursor_mz": 365.31995, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02611, 4378.0], [77.03859, 35509.0], [78.04643, 4554.0], [79.05425, 78019.0], [80.05759, 7270.0], [81.06992, 305071.0], [82.07324, 21961.0], [83.08556, 8374.0], [87.04401, 3452.0], [88.03074, 5432.0], [91.05428, 38140.0], [93.06995, 32349.0], [94.04137, 4757.0], [95.08556, 70935.0], [96.08889, 3834.0], [97.1012, 10088.0], [103.0542, 5766.0], [105.06992, 18854.0], [107.08553, 14383.0], [109.10126, 8980.0], [114.0338, 14910.0], [115.05424, 25587.0], [116.04938, 10372.0], [119.0855, 5175.0], [121.06481, 4597.0], [121.10118, 81102.0], [122.10458, 8481.0], [123.11681, 320912.0], [124.12022, 32617.0], [127.05429, 3815.0], [139.05426, 10204.0], [139.11171, 20968.0], [140.04938, 5273.0], [141.06984, 25699.0], [149.04482, 6578.0], [149.09604, 4960.0], [151.02403, 9407.0], [152.06198, 71352.0], [153.06979, 33407.0], [154.07314, 6561.0], [155.08548, 6155.0], [167.05533, 20198.0], [167.10664, 16279.0], [168.05704, 14904.0], [169.06467, 21256.0], [178.0649, 6974.0], [179.08545, 8206.0], [180.08069, 34821.0], [181.06468, 207550.0], [182.06816, 29384.0], [183.08026, 5955.0], [190.06496, 5926.0], [197.05975, 7559.0], [198.06731, 3217.0], [206.05997, 20629.0], [207.0323, 12998.0], [207.10205, 11773.0], [208.03143, 7608.0], [209.08356, 33809.0], [210.08681, 4434.0], [223.06329, 3229.0], [228.02113, 3623.0], [252.07788, 8357.0], [355.06982, 6181.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C26H23F2NO4", "inchikey": "GBIHOLCMZGAKNG-UHFFFAOYSA-N", "smiles": "CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03861": "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04647": "Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04646": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "94.0414": "Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.04922": "Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "103.05429": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06999": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.04141": "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O", "107.0492": "Theoretical m/z 107.049141, Mass diff 0 (0.55 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "114.03388": "Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05429": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04954": "Theoretical m/z 116.049472, Mass diff 0 (0.58 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "117.06991": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08565": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06486": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.04408": "Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06988": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08559": "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "132.04445": "Theoretical m/z 132.044391, Mass diff 0 (0.44 ppm), SMILES *OC(C#N)C=1C=CC=C(*)C1, Annotation [C8H7NO-H]+, Rule of HR True", "133.06486": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "134.07266": "Theoretical m/z 134.073165, Mass diff 0 (0 ppm), Formula C9H10O", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06993": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.06477": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "157.04596": "Theoretical m/z 157.045948, Mass diff 0 (0.08 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True", "169.06476": "Theoretical m/z 169.064792, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "171.06155": "Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O", "173.04094": "Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2", "178.06508": "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06477": "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08055": "Theoretical m/z 183.080448, Mass diff 0 (0.56 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05983": "Theoretical m/z 197.059701, Mass diff 0 (0.65 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06772": "Theoretical m/z 198.067526, Mass diff 0 (0.98 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "199.0929": "Theoretical m/z 199.092899, Mass diff 0 (0.01 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True", "201.03586": "Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True", "206.06018": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.06795": "Theoretical m/z 207.067862, Mass diff 0 (0.42 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-2H]+, Rule of HR False", "208.07593": "Theoretical m/z 208.075687, Mass diff 0 (1.17 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "209.08366": "Theoretical m/z 209.083512, Mass diff 0 (0.71 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "451.1593": "Theoretical m/z 451.158967, Mass diff 0 (0.74 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(OC(F)F)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C26H23F2NO4]+, Rule of HR False"}, "num_peaks": "73", "compound_name": "Flucythrinate_isomer1", "retention_time": null, "retention_index": 2833.7, "precursor_mz": 451.1593, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03861, 47578.0], [78.04647, 12606.0], [79.05428, 17752.0], [89.03862, 21908.0], [90.04646, 22093.0], [91.05431, 44702.0], [94.0414, 14884.0], [95.04922, 24032.0], [103.05429, 10637.0], [105.06999, 17936.0], [106.04141, 8249.0], [107.0492, 208568.0], [108.0525, 24633.0], [114.03388, 15984.0], [115.05429, 52515.0], [116.04954, 20987.0], [117.06991, 17562.0], [119.08565, 9800.0], [121.06486, 18386.0], [123.04408, 11835.0], [127.03095, 33413.0], [128.06209, 7807.0], [129.06988, 13217.0], [131.08559, 13625.0], [132.04445, 9814.0], [133.06486, 25170.0], [134.07266, 8643.0], [139.0542, 13285.0], [141.06993, 43487.0], [142.07774, 9875.0], [145.06477, 7872.0], [149.04489, 16185.0], [151.02416, 15217.0], [152.06204, 84996.0], [153.06985, 50974.0], [154.07765, 14273.0], [155.06035, 11997.0], [156.03812, 24124.0], [157.04596, 741528.0], [158.04932, 68372.0], [163.00771, 22953.0], [165.00484, 11601.0], [167.05547, 9069.0], [168.05705, 23979.0], [169.06476, 25196.0], [171.06155, 59081.0], [173.04094, 41608.0], [178.06508, 14396.0], [180.08073, 59033.0], [181.06477, 339918.0], [182.06821, 48509.0], [183.08055, 14893.0], [184.03307, 141135.0], [185.03645, 13253.0], [190.06508, 8658.0], [197.05983, 29711.0], [198.06772, 12695.0], [199.0929, 314386.0], [200.09628, 40481.0], [201.03586, 19271.0], [202.0388, 8323.0], [206.06018, 26498.0], [207.03235, 15731.0], [207.06795, 15243.0], [208.07593, 20273.0], [209.01166, 71986.0], [209.08366, 64899.0], [210.08688, 10189.0], [210.99083, 7675.0], [225.04298, 244372.0], [225.07846, 244219.0], [226.04186, 47316.0], [451.1593, 18375.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C26H23F2NO4", "inchikey": "GBIHOLCMZGAKNG-UHFFFAOYSA-N", "smiles": "CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02608": "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "90.04644": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "92.06208": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "95.04919": "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "95.08556": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "103.05427": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04916": "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "114.03386": "Theoretical m/z 114.033822, Mass diff 0 (0.33 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06983": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06478": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "128.06198": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "133.06477": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "134.03618": "Theoretical m/z 134.036779, Mass diff 0 (0 ppm), Formula C8H6O2", "141.06984": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.10106": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08554": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.04588": "Theoretical m/z 157.045948, Mass diff 0 (0.43 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True", "169.03459": "Theoretical m/z 169.03124, Mass diff -0.004 (0 ppm), Formula C5H7F2O4", "169.06462": "Theoretical m/z 169.064792, Mass diff 0 (1.02 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "171.06145": "Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O", "173.04086": "Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2", "180.08067": "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08017": "Theoretical m/z 183.080448, Mass diff 0 (1.52 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05974": "Theoretical m/z 197.059701, Mass diff 0 (0.2 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "199.0928": "Theoretical m/z 199.092899, Mass diff 0 (0.5 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True", "201.03571": "Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True", "206.06012": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10191": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "209.08356": "Theoretical m/z 209.083512, Mass diff 0 (0.23 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "283.03043": "Theoretical m/z 283.035932, Mass diff 0.005 (0 ppm), Formula C20H5F2", "285.00973": "Theoretical m/z 285.014053, Mass diff 0.004 (0 ppm), Formula C22H2F", "299.06162": "Theoretical m/z 299.067232, Mass diff 0.005 (0 ppm), Formula C21H9F2"}, "num_peaks": "61", "compound_name": "Flucythrinate_isomer2", "retention_time": null, "retention_index": 2862.3, "precursor_mz": 451.15881, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02608, 9835.0], [78.04642, 11877.0], [90.04644, 11871.0], [92.06208, 7175.0], [95.04919, 16920.0], [95.08556, 19345.0], [103.05427, 8719.0], [105.06992, 6626.0], [107.04916, 145936.0], [108.05249, 18718.0], [114.03386, 12011.0], [115.05424, 36857.0], [117.06983, 10023.0], [119.08559, 7378.0], [121.06478, 13114.0], [128.06198, 6557.0], [133.06477, 21167.0], [134.03618, 6817.0], [141.06984, 26395.0], [145.10106, 8976.0], [151.02406, 7548.0], [152.06195, 11820.0], [153.06979, 34890.0], [154.07327, 8230.0], [155.08554, 9240.0], [156.0379, 21817.0], [157.04588, 548015.0], [158.04922, 48818.0], [168.05705, 12295.0], [169.03459, 8562.0], [169.06462, 22589.0], [171.06145, 38776.0], [173.04086, 17505.0], [178.07767, 7732.0], [180.08067, 27264.0], [181.06467, 183257.0], [182.06808, 17540.0], [183.08017, 12481.0], [184.03294, 90567.0], [184.08815, 8372.0], [185.03638, 6447.0], [197.05974, 8016.0], [199.0928, 214037.0], [200.09621, 18311.0], [201.03571, 30565.0], [206.06012, 15284.0], [207.03229, 15547.0], [207.10191, 11469.0], [209.08356, 37763.0], [210.08676, 6151.0], [210.99084, 6629.0], [211.06044, 7976.0], [225.04286, 126499.0], [225.07837, 142583.0], [226.04186, 36572.0], [227.02212, 21444.0], [266.99918, 6939.0], [281.05106, 7481.0], [283.03043, 6404.0], [285.00973, 9335.0], [299.06162, 5597.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H22ClNO3", "inchikey": "NYPJDWWKZLNGGM-RPWUZVMVSA-N", "smiles": "CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "88.03068": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03858": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04639": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "95.08555": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.0699": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "113.01526": "Theoretical m/z 113.015257, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C=C1, Annotation [C6H5Cl+H]+, Rule of HR True", "114.03378": "Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06203": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06986": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "125.01525": "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06982": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08546": "Theoretical m/z 131.085519, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "139.03087": "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl", "140.04958": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.01009": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06975": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.06978": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.06209": "Theoretical m/z 167.062198, Mass diff 0 (0.65 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True", "168.0569": "Theoretical m/z 168.056967, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.06471": "Theoretical m/z 169.064792, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "170.07259": "Theoretical m/z 170.072617, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O]+, Rule of HR False", "171.00203": "Theoretical m/z 171.000153, Mass diff -0.002 (0 ppm), Formula C11H4Cl", "178.0649": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "180.08061": "Theoretical m/z 180.08078, Mass diff 0 (-0.94 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06465": "Theoretical m/z 181.064798, Mass diff 0 (0.82 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "190.06514": "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3", "197.05952": "Theoretical m/z 197.059701, Mass diff 0 (0.92 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06729": "Theoretical m/z 198.067526, Mass diff 0 (1.19 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.06001": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "225.04283": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl", "226.04164": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "285.00961": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "419.1279": "Theoretical m/z 419.128266, Mass diff 0 (0.87 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False"}, "num_peaks": "65", "compound_name": "cis-Fenvalerate", "retention_time": null, "retention_index": 2945.0, "precursor_mz": 419.1279, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02608, 14592.0], [77.03857, 59264.0], [78.04643, 17589.0], [79.05424, 12359.0], [88.03068, 11536.0], [89.03858, 111874.0], [90.04639, 17455.0], [91.05426, 37782.0], [95.08555, 16786.0], [103.05421, 34196.0], [105.0699, 13386.0], [113.01526, 26712.0], [114.03378, 33206.0], [115.05422, 155035.0], [116.06203, 64961.0], [117.06986, 40815.0], [124.00746, 61833.0], [125.01525, 1120647.0], [126.01859, 112807.0], [127.01228, 363147.0], [128.06203, 41546.0], [129.06982, 15483.0], [131.08546, 12477.0], [139.03087, 90597.0], [140.04958, 12352.0], [141.01009, 65617.0], [141.06985, 132381.0], [143.00719, 13904.0], [147.03142, 35364.0], [151.02403, 31766.0], [152.00226, 300698.0], [152.06195, 132072.0], [153.06975, 77394.0], [153.99933, 56006.0], [154.07773, 15741.0], [155.0602, 16457.0], [165.06978, 15733.0], [167.06209, 205940.0], [168.0569, 58484.0], [169.03464, 41486.0], [169.06471, 162993.0], [170.0126, 11503.0], [170.07259, 35482.0], [171.00203, 11332.0], [178.0649, 17341.0], [179.06042, 13127.0], [180.08061, 85110.0], [181.06465, 479338.0], [182.06808, 69678.0], [190.06514, 11516.0], [197.05952, 60943.0], [198.06729, 29730.0], [206.06001, 44585.0], [207.03223, 29534.0], [207.06813, 23357.0], [208.03139, 26373.0], [209.01155, 16664.0], [209.08351, 115820.0], [210.08673, 22656.0], [223.06335, 12484.0], [225.04283, 602857.0], [225.07832, 590504.0], [226.04164, 90837.0], [285.00961, 12327.0], [419.1279, 30668.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H22ClNO3", "inchikey": "NYPJDWWKZLNGGM-UHFFFAOYSA-N", "smiles": "CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.08554": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06208": "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08556": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "87.04416": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03856": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04134": "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.0934": "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12", "102.04642": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05428": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06204": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06993": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "109.10121": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "114.03381": "Theoretical m/z 114.033822, Mass diff 0 (0.11 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06208": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06985": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06476": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "125.01526": "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06198": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06985": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08563": "Theoretical m/z 131.085519, Mass diff 0 (0.85 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "139.03091": "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl", "141.01016": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06982": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.06207": "Theoretical m/z 167.062198, Mass diff 0 (0.77 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True", "168.05696": "Theoretical m/z 168.056967, Mass diff 0 (0.04 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "179.08546": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.0804": "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05966": "Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06732": "Theoretical m/z 198.067526, Mass diff 0 (1.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.06024": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10207": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "211.99058": "Theoretical m/z 211.990316, Mass diff -0.001 (0 ppm), Formula C12H3ClNO", "225.04283": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl", "226.04158": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.0221": "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO", "229.00133": "Theoretical m/z 229.005632, Mass diff 0.004 (0 ppm), Formula C13H6ClO2", "267.99817": "Theoretical m/z 267.995402, Mass diff -0.003 (0 ppm), Formula C18H3ClN", "283.03036": "Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl", "324.98624": "Theoretical m/z 324.984503, Mass diff -0.002 (0 ppm), Formula C24H2Cl", "341.01706": "Theoretical m/z 341.015803, Mass diff -0.002 (0 ppm), Formula C25H6Cl", "419.12869": "Theoretical m/z 419.128266, Mass diff 0 (1.01 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False"}, "num_peaks": "82", "compound_name": "trans-Fenvalerate", "retention_time": null, "retention_index": 2965.3, "precursor_mz": 419.12869, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.08554, 7711.0], [73.04681, 10862.0], [77.03858, 16299.0], [79.05424, 8628.0], [80.06208, 3330.0], [80.91576, 3133.0], [81.06988, 3747.0], [83.08556, 3097.0], [87.04416, 3656.0], [88.03076, 3573.0], [89.03856, 28448.0], [91.05426, 16170.0], [93.06995, 3924.0], [94.04134, 13047.0], [95.08552, 3618.0], [96.0934, 3031.0], [102.04642, 3711.0], [103.05428, 5490.0], [104.06204, 3832.0], [105.06993, 7059.0], [109.10121, 3341.0], [114.03381, 7158.0], [115.05422, 19832.0], [116.06208, 20080.0], [117.06985, 12445.0], [121.06476, 6311.0], [124.00743, 14435.0], [125.01526, 302741.0], [126.01864, 26226.0], [127.01229, 74137.0], [128.06198, 12554.0], [129.06985, 6061.0], [131.08563, 7320.0], [139.03091, 26390.0], [141.01016, 18461.0], [141.06985, 36405.0], [147.06546, 8247.0], [149.04478, 6476.0], [151.024, 9991.0], [152.00227, 4231.0], [152.06195, 30126.0], [153.00325, 3032.0], [153.06982, 19135.0], [153.99933, 13681.0], [154.0777, 7049.0], [155.08548, 5171.0], [165.06982, 5298.0], [166.0733, 3468.0], [167.06207, 54223.0], [168.05696, 14804.0], [169.03462, 36311.0], [169.05924, 21108.0], [179.08546, 4064.0], [180.08073, 15938.0], [181.06467, 111029.0], [182.06819, 8898.0], [183.0804, 6012.0], [191.00081, 5435.0], [192.97998, 3358.0], [196.97513, 10079.0], [197.05966, 7276.0], [198.06732, 7332.0], [206.06024, 6273.0], [207.10207, 3838.0], [208.0313, 7578.0], [209.08366, 10678.0], [210.08675, 5559.0], [211.99058, 3792.0], [223.06364, 3465.0], [225.04283, 148599.0], [225.07834, 87530.0], [226.04158, 29587.0], [227.0221, 15595.0], [228.02106, 6429.0], [229.00133, 8917.0], [251.00397, 3618.0], [265.01971, 5738.0], [267.99817, 3123.0], [283.03036, 11754.0], [324.98624, 3642.0], [341.01706, 3741.0], [419.12869, 8535.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Br2NO3", "inchikey": "OWZREIFADZCYQD-NSHGMRRFSA-N", "smiles": "CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.03079": "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06211": "Theoretical m/z 80.062054, Mass diff 0 (0.7 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "85.1012": "Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True", "87.0441": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04645": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.0621": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06994": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "97.1012": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "102.04642": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "104.06209": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06993": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.0414": "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O", "107.04924": "Theoretical m/z 107.049141, Mass diff 0 (0.93 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "109.1012": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "113.13238": "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17", "114.03397": "Theoretical m/z 114.033822, Mass diff 0 (1.29 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "116.062": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "120.05693": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06984": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.10121": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.10908": "Theoretical m/z 134.10955, Mass diff 0 (0 ppm), Formula C10H14", "135.11681": "Theoretical m/z 135.116821, Mass diff 0 (-0.08 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "139.05431": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "147.06555": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "149.13249": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "151.14793": "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19", "153.06976": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0855": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "179.08551": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "179.96428": "Theoretical m/z 179.966016, Mass diff 0.001 (0 ppm), Formula C4H7BrNO2", "180.08067": "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.0647": "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "192.00044": "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16", "197.05959": "Theoretical m/z 197.059701, Mass diff 0 (0.56 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "197.13219": "Theoretical m/z 197.133026, Mass diff 0 (0 ppm), Formula C15H17", "197.97476": "Theoretical m/z 197.97658, Mass diff 0.001 (0 ppm), Formula C4H9BrNO3", "206.06027": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "208.03137": "Theoretical m/z 208.033701, Mass diff 0.002 (0 ppm), Formula C7H15BrNO", "213.05748": "Theoretical m/z 213.055169, Mass diff -0.003 (0 ppm), Formula C13H9O3", "215.08551": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "215.98541": "Theoretical m/z 215.984744, Mass diff -0.001 (0 ppm), Formula C14O3", "226.04184": "Theoretical m/z 226.044266, Mass diff 0.002 (0 ppm), Formula C7H17BrNO2", "230.98068": "Theoretical m/z 230.980937, Mass diff 0 (0 ppm), Formula C12H8Br", "234.9727": "Theoretical m/z 234.975852, Mass diff 0.003 (0 ppm), Formula C11H8BrO", "248.98883": "Theoretical m/z 248.991502, Mass diff 0.002 (0 ppm), Formula C12H10BrO", "250.90617": "Theoretical m/z 250.906543, Mass diff 0 (1.49 ppm), SMILES *C1C(C=C(Br)Br)C1(C)C, Annotation [C7H10Br2-H]+, Rule of HR True", "252.98344": "Theoretical m/z 252.986417, Mass diff 0.002 (0 ppm), Formula C11H10BrO2", "254.90257": "Theoretical m/z 254.902014, Mass diff -0.001 (0 ppm), Formula C6H9Br2O", "254.96288": "Theoretical m/z 254.965681, Mass diff 0.002 (0 ppm), Formula C10H8BrO3", "265.01978": "Theoretical m/z 265.022802, Mass diff 0.002 (0 ppm), Formula C13H14BrO", "266.99918": "Theoretical m/z 267.002067, Mass diff 0.002 (0 ppm), Formula C12H12BrO2", "268.97842": "Theoretical m/z 268.981331, Mass diff 0.002 (0 ppm), Formula C11H10BrO3", "270.97528": "Theoretical m/z 270.975852, Mass diff 0 (0 ppm), Formula C14H8BrO", "279.07202": "Theoretical m/z 279.074838, Mass diff 0.002 (0 ppm), Formula C15H20Br", "285.00973": "Theoretical m/z 285.012631, Mass diff 0.002 (0 ppm), Formula C12H14BrO3", "286.00916": "Theoretical m/z 286.00788, Mass diff -0.002 (0 ppm), Formula C11H13BrNO3", "287.00653": "Theoretical m/z 287.007152, Mass diff 0 (0 ppm), Formula C15H12BrO", "300.06073": "Theoretical m/z 300.059916, Mass diff -0.001 (0 ppm), Formula C13H19BrNO2", "323.00699": "Theoretical m/z 323.007152, Mass diff 0 (0 ppm), Formula C18H12BrO", "324.98645": "Theoretical m/z 324.986417, Mass diff -0.001 (0 ppm), Formula C17H10BrO2", "327.99686": "Theoretical m/z 327.997316, Mass diff 0 (0 ppm), Formula C16H11BrNO2", "339.03857": "Theoretical m/z 339.038452, Mass diff -0.001 (0 ppm), Formula C19H16BrO", "341.01767": "Theoretical m/z 341.017717, Mass diff -0.001 (0 ppm), Formula C18H14BrO2", "343.99786": "Theoretical m/z 343.99223, Mass diff -0.006 (0 ppm), Formula C16H11BrNO3", "344.97632": "Theoretical m/z 344.970094, Mass diff -0.007 (0 ppm), Formula C10H19Br2O3", "345.97668": "Theoretical m/z 345.980599, Mass diff 0.003 (0 ppm), Formula C13H18Br2N", "355.06986": "Theoretical m/z 355.069752, Mass diff -0.001 (0 ppm), Formula C20H20BrO", "387.00247": "Theoretical m/z 387.002067, Mass diff -0.001 (0 ppm), Formula C22H12BrO2", "400.98492": "Theoretical m/z 400.981331, Mass diff -0.004 (0 ppm), Formula C22H10BrO3"}, "num_peaks": "144", "compound_name": "Deltamethrin", "retention_time": null, "retention_index": 3045.5, "precursor_mz": 489.12466, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.04682, 6109.0], [74.04641, 4386.0], [74.97178, 1157.0], [76.03079, 4920.0], [77.03859, 15839.0], [79.05425, 3383.0], [79.92563, 1996.0], [80.06211, 2591.0], [80.91576, 2614.0], [81.92363, 3400.0], [85.1012, 4531.0], [87.0441, 1854.0], [88.95096, 1647.0], [89.0386, 5018.0], [89.95053, 1151.0], [90.04645, 893.0], [91.05428, 30144.0], [92.0621, 10288.0], [93.06994, 18118.0], [94.04137, 2501.0], [97.1012, 1073.0], [102.04642, 3174.0], [104.06209, 4116.0], [105.06993, 3640.0], [106.0414, 3391.0], [107.04924, 3037.0], [109.1012, 2807.0], [113.13238, 1370.0], [114.03397, 3197.0], [116.062, 3106.0], [117.01863, 3231.0], [120.05693, 1520.0], [128.06209, 3048.0], [129.06984, 2893.0], [133.01356, 2148.0], [133.10121, 2847.0], [134.10908, 971.0], [135.11681, 1928.0], [138.00792, 1124.0], [139.05431, 3624.0], [142.07771, 2077.0], [147.06555, 9190.0], [149.13249, 1731.0], [151.14793, 1058.0], [152.06206, 4040.0], [153.00334, 3192.0], [153.06976, 1741.0], [154.98259, 1623.0], [155.0855, 2016.0], [162.96991, 2227.0], [163.06074, 1642.0], [164.94897, 4087.0], [166.07318, 1655.0], [166.92834, 2539.0], [167.0554, 3177.0], [169.03461, 7625.0], [171.01392, 4434.0], [171.98817, 51678.0], [174.99394, 1043.0], [179.03442, 2660.0], [179.08551, 1281.0], [179.96428, 1900.0], [180.08067, 16942.0], [180.98013, 1804.0], [181.0647, 88628.0], [182.06799, 8941.0], [182.95955, 2271.0], [183.27495, 887.0], [184.0881, 943.0], [191.00095, 9064.0], [192.00044, 3494.0], [193.04985, 3576.0], [197.05959, 3886.0], [197.13219, 1585.0], [197.97476, 1910.0], [203.00092, 982.0], [206.06027, 4348.0], [207.03229, 40656.0], [208.03137, 5965.0], [209.0116, 5472.0], [209.08368, 2994.0], [212.06384, 4079.0], [213.00639, 2981.0], [213.05748, 1351.0], [215.08551, 1759.0], [215.98541, 2730.0], [221.08437, 4719.0], [222.08392, 2104.0], [223.02722, 1109.0], [224.02643, 1093.0], [226.04184, 8433.0], [229.00143, 10038.0], [230.98068, 1621.0], [234.9727, 1028.0], [240.0943, 1187.0], [248.98883, 1568.0], [250.90617, 6525.0], [252.90463, 24991.0], [252.98344, 2526.0], [254.90257, 8882.0], [254.96288, 1930.0], [265.01978, 5779.0], [266.01993, 3206.0], [266.99918, 13519.0], [267.0686, 2400.0], [267.99817, 4604.0], [268.97842, 5193.0], [270.97528, 2364.0], [271.02756, 1676.0], [279.07202, 2095.0], [285.00973, 1242.0], [285.07947, 5094.0], [286.00916, 2061.0], [287.00653, 2243.0], [295.10263, 1817.0], [300.06073, 4617.0], [302.05896, 985.0], [323.00699, 2381.0], [324.98645, 4040.0], [327.99686, 1275.0], [339.03857, 3477.0], [341.01767, 5920.0], [342.01788, 2554.0], [343.99786, 1644.0], [344.97632, 1961.0], [345.97668, 2638.0], [355.06986, 3949.0], [357.0657, 4465.0], [387.00247, 2777.0], [387.07144, 1639.0], [399.00595, 1401.0], [400.98492, 1093.0], [401.98511, 1228.0], [413.05759, 928.0], [415.10706, 2801.0], [416.10822, 2490.0], [429.08856, 3227.0], [430.08932, 2048.0], [431.08691, 2595.0], [432.08722, 1382.0], [447.34723, 2964.0], [475.07217, 3739.0], [475.14255, 2122.0], [504.10764, 1890.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11Cl3NO4P", "inchikey": "OTMOUPHCTWPNSL-UHFFFAOYSA-N", "smiles": "CCOP(=O)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05421": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "80.97361": "Theoretical m/z 80.973606, Mass diff 0 (0.05 ppm), SMILES *OP(*)(=O)O*, Annotation [H3O3P-H]+, Rule of HR True", "87.99484": "Theoretical m/z 87.995402, Mass diff 0 (0 ppm), Formula C3H3ClN", "90.99433": "Theoretical m/z 90.99434, Mass diff 0 (0.11 ppm), SMILES *P(*)(=O)OCC, Annotation [C2H7O2P-3H]+, Rule of HR True", "91.05423": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "97.97922": "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN", "98.98415": "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P", "105.06988": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.94496": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "109.0049": "Theoretical m/z 109.004909, Mass diff 0 (0.08 ppm), SMILES *OP(*)(=O)OCC, Annotation [C2H7O3P-H]+, Rule of HR True", "113.97414": "Theoretical m/z 113.974666, Mass diff 0 (0 ppm), Formula C4HClNO", "119.08546": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "132.94806": "Theoretical m/z 132.945924, Mass diff -0.003 (0 ppm), Formula CH3Cl2O3", "133.95584": "Theoretical m/z 133.956429, Mass diff 0 (0 ppm), Formula C4H2Cl2N", "149.95064": "Theoretical m/z 149.951168, Mass diff 0 (0 ppm), Formula C3H2ClNO2P", "151.94777": "Theoretical m/z 151.945688, Mass diff -0.003 (0 ppm), Formula C6ClNP", "160.9429": "Theoretical m/z 160.942969, Mass diff 0 (0.43 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-2H]+, Rule of HR False", "161.95078": "Theoretical m/z 161.950794, Mass diff 0 (0.09 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-H]+, Rule of HR True", "163.9478": "Theoretical m/z 163.945688, Mass diff -0.003 (0 ppm), Formula C7ClNP", "167.91679": "Theoretical m/z 167.917281, Mass diff 0 (0 ppm), Formula C3HCl2NOP", "168.92459": "Theoretical m/z 168.922426, Mass diff -0.003 (0 ppm), Formula H4Cl2O4P", "171.95169": "Theoretical m/z 171.948757, Mass diff -0.003 (0 ppm), Formula C4H5Cl3N", "177.9455": "Theoretical m/z 177.946082, Mass diff 0 (0 ppm), Formula C4H2ClNO3P", "179.91682": "Theoretical m/z 179.916904, Mass diff 0 (0.47 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N-H]+, Rule of HR True", "180.92459": "Theoretical m/z 180.924729, Mass diff 0 (0.77 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N]+, Rule of HR False", "182.92175": "Theoretical m/z 182.925189, Mass diff 0.003 (0 ppm), Formula C4HCl2O4", "189.98181": "Theoretical m/z 189.982468, Mass diff 0 (0 ppm), Formula C6H6ClNO2P", "191.97899": "Theoretical m/z 191.976988, Mass diff -0.003 (0 ppm), Formula C9H4ClNP", "196.91951": "Theoretical m/z 196.919648, Mass diff 0 (0.7 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H2Cl3NO]+, Rule of HR False", "199.92435": "Theoretical m/z 199.922366, Mass diff -0.003 (0 ppm), Formula C7HCl2NP", "201.92142": "Theoretical m/z 201.92276, Mass diff 0.001 (0 ppm), Formula C3H3Cl2NO3P", "205.93243": "Theoretical m/z 205.932931, Mass diff 0 (0 ppm), Formula C6H3Cl2NOP", "206.94031": "Theoretical m/z 206.940269, Mass diff -0.001 (0 ppm), Formula C9HClO2P", "207.92946": "Theoretical m/z 207.933325, Mass diff 0.003 (0 ppm), Formula C2H5Cl2NO4P", "208.93724": "Theoretical m/z 208.940839, Mass diff 0.003 (0 ppm), Formula C6H3Cl2O4", "209.92729": "Theoretical m/z 209.927295, Mass diff 0 (0.03 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(*)=O, Annotation [C5H4Cl2NO2P-H]+, Rule of HR True", "210.99078": "Theoretical m/z 210.992698, Mass diff 0.001 (0 ppm), Formula C6H9ClO4P", "211.92448": "Theoretical m/z 211.922366, Mass diff -0.003 (0 ppm), Formula C8HCl2NP", "223.94295": "Theoretical m/z 223.943495, Mass diff 0 (0 ppm), Formula C6H5Cl2NO2P", "225.94009": "Theoretical m/z 225.938016, Mass diff -0.003 (0 ppm), Formula C9H3Cl2NP", "241.91696": "Theoretical m/z 241.917675, Mass diff 0 (0 ppm), Formula C5H3Cl2NO4P", "243.91408": "Theoretical m/z 243.912372, Mass diff -0.002 (0 ppm), Formula C9HCl3NO", "251.93748": "Theoretical m/z 251.93786, Mass diff 0 (1.51 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(=O)OCC, Annotation [C7H8Cl2NO3P-3H]+, Rule of HR True", "259.88275": "Theoretical m/z 259.883228, Mass diff 0 (1.84 ppm), SMILES *OP(*)(=O)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO3P-H]+, Rule of HR True", "261.88052": "Theoretical m/z 261.878308, Mass diff -0.003 (0 ppm), Formula C8Cl3NOP", "269.94836": "Theoretical m/z 269.948413, Mass diff 0 (0.2 ppm), SMILES *OP(=O)(OC1=NC(Cl)=C(Cl)C=C1*)OCC, Annotation [C7H8Cl2NO4P-H]+, Rule of HR True", "271.94546": "Theoretical m/z 271.941302, Mass diff -0.005 (0 ppm), Formula C4H10Cl3NO4P", "277.89368": "Theoretical m/z 277.893812, Mass diff 0 (0.48 ppm), SMILES *OP(=O)(O*)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO4P+H]+, Rule of HR True", "279.89072": "Theoretical m/z 279.888873, Mass diff -0.002 (0 ppm), Formula C8H2Cl3NO2P", "287.91391": "Theoretical m/z 287.914539, Mass diff 0.001 (2.18 ppm), SMILES *P(=O)(OC1=NC(Cl)=C(Cl)C=C1Cl)OCC, Annotation [C7H7Cl3NO3P-H]+, Rule of HR True", "297.97955": "Theoretical m/z 297.979725, Mass diff 0 (0.59 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(=O)(OCC)OCC, Annotation [C9H12Cl2NO4P-H]+, Rule of HR True"}, "num_peaks": "93", "compound_name": "Chlorpyrifos oxon", "retention_time": null, "retention_index": 1968.1, "precursor_mz": 307.92197, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02606, 5795.0], [77.03854, 8689.0], [79.05421, 10229.0], [80.91576, 6251.0], [80.97361, 34554.0], [87.99484, 7710.0], [90.99433, 15903.0], [91.05423, 7956.0], [97.10118, 13163.0], [97.97922, 75207.0], [98.98415, 134531.0], [99.97622, 21345.0], [105.06988, 7870.0], [106.94496, 82884.0], [108.94201, 59882.0], [109.0049, 233500.0], [110.93906, 9710.0], [113.97414, 12154.0], [119.08546, 6909.0], [120.94204, 5589.0], [131.0855, 6320.0], [132.94806, 14900.0], [133.95584, 27539.0], [134.94505, 5844.0], [135.11684, 7455.0], [135.9529, 17775.0], [145.10114, 7791.0], [149.95064, 17171.0], [151.94777, 10507.0], [159.11674, 7871.0], [160.9429, 12961.0], [161.95078, 7424.0], [163.9478, 10746.0], [167.91679, 37317.0], [168.92459, 131890.0], [169.91383, 44483.0], [170.9216, 134959.0], [171.95169, 16125.0], [172.91875, 37535.0], [177.9455, 15520.0], [179.91682, 20829.0], [180.92459, 13340.0], [181.91373, 8671.0], [182.92175, 6792.0], [187.14789, 7921.0], [189.16356, 6040.0], [189.98181, 32077.0], [191.97899, 10723.0], [196.91951, 281194.0], [197.92316, 30739.0], [198.91653, 253516.0], [199.92435, 24542.0], [200.91356, 81410.0], [201.92142, 8257.0], [202.91087, 7596.0], [205.93243, 9174.0], [206.94031, 29286.0], [207.92946, 13213.0], [208.93724, 30536.0], [209.92729, 15647.0], [210.99078, 7417.0], [211.92448, 8101.0], [223.94295, 19304.0], [225.04277, 8244.0], [225.94009, 15950.0], [229.19476, 6663.0], [240.90929, 6439.0], [241.91696, 541866.0], [242.92032, 32488.0], [243.91408, 347865.0], [244.21399, 13134.0], [244.91745, 20500.0], [245.9111, 54352.0], [251.93748, 6728.0], [257.22623, 11696.0], [259.88275, 13548.0], [261.88052, 17356.0], [268.97821, 12675.0], [269.94836, 381008.0], [270.9516, 33395.0], [271.94546, 246556.0], [272.94907, 16751.0], [273.94244, 31812.0], [277.89368, 73737.0], [279.89072, 73106.0], [281.88782, 18790.0], [287.91391, 8471.0], [297.97955, 174921.0], [298.98257, 14997.0], [299.97653, 108395.0], [300.06042, 20068.0], [300.97998, 10650.0], [301.97369, 11266.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H19ClF3NO3", "inchikey": "ZXQYGBMAQZUVMI-GCMPRSNUSA-N", "smiles": "CC1(C)[C@@H](\\C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02607": "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO", "77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05427": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06997": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04917": "Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "109.04479": "Theoretical m/z 109.045353, Mass diff 0 (0 ppm), Formula C7H6F", "114.03384": "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04951": "Theoretical m/z 116.049472, Mass diff 0 (0.32 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "127.03536": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "139.05426": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.05103": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "145.0258": "Theoretical m/z 145.02651, Mass diff 0 (0 ppm), Formula C7H4F3", "152.062": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06026": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "159.0416": "Theoretical m/z 159.044604, Mass diff 0.002 (0 ppm), Formula C10H7O2", "161.05722": "Theoretical m/z 161.05726, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True", "168.05693": "Theoretical m/z 168.056967, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.0647": "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "177.02759": "Theoretical m/z 177.027719, Mass diff 0 (0.73 ppm), SMILES *C1C(C=C(Cl)C(*)(F)F)C1(C)C, Annotation [C8H11ClF2-3H]+, Rule of HR True", "178.06508": "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3", "179.06032": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.0647": "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08037": "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.03386": "Theoretical m/z 197.033939, Mass diff 0 (0.4 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True", "206.06004": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "208.07571": "Theoretical m/z 208.075687, Mass diff 0 (0.11 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "225.04288": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl", "314.07883": "Theoretical m/z 314.079274, Mass diff 0 (0 ppm), Formula C18H11F3NO"}, "num_peaks": "41", "compound_name": "lambda-Cyhalothrin", "retention_time": null, "retention_index": 2585.3, "precursor_mz": 449.1003, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02607, 21074.0], [77.03859, 83914.0], [79.05426, 26414.0], [89.0386, 23474.0], [91.05427, 104355.0], [93.06997, 21923.0], [95.04917, 29882.0], [109.04479, 23297.0], [114.03384, 26572.0], [115.05424, 106324.0], [116.04951, 47140.0], [127.03536, 34574.0], [139.05426, 41828.0], [141.05103, 964333.0], [145.0258, 25674.0], [151.02406, 30861.0], [152.062, 254284.0], [153.06979, 169294.0], [154.07324, 23030.0], [155.06026, 22386.0], [159.0416, 34850.0], [161.05722, 300326.0], [168.05693, 68358.0], [169.0647, 105447.0], [177.02759, 26019.0], [178.06508, 33451.0], [179.06032, 35785.0], [180.08073, 329106.0], [181.0647, 2081925.0], [182.06804, 271768.0], [183.08037, 39087.0], [197.03386, 577028.0], [198.03719, 75738.0], [199.03093, 162571.0], [206.06004, 49001.0], [207.06796, 63048.0], [208.07571, 122351.0], [209.08357, 274066.0], [210.08684, 63100.0], [225.04288, 61505.0], [314.07883, 29814.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H14ClF7O2", "inchikey": "ZFHGXWPMULPQSE-WTKPLQERSA-N", "smiles": "CC1=C(F)C(F)=C(COC(=O)C2C(\\C=C(/Cl)C(F)(F)F)C2(C)C)C(F)=C1F", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03858": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "91.05427": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06993": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "101.01977": "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2", "107.02916": "Theoretical m/z 107.029703, Mass diff 0 (0 ppm), Formula C7H4F", "125.01978": "Theoretical m/z 125.020282, Mass diff 0 (0 ppm), Formula C7H3F2", "127.03537": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "137.01971": "Theoretical m/z 137.020282, Mass diff 0 (0 ppm), Formula C8H3F2", "141.051": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "143.01024": "Theoretical m/z 143.010309, Mass diff 0 (0.48 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-3H]+, Rule of HR True", "145.02589": "Theoretical m/z 145.025959, Mass diff 0 (0.47 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-H]+, Rule of HR True", "157.02585": "Theoretical m/z 157.025964, Mass diff 0 (0.73 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-3H]+, Rule of HR True", "159.04155": "Theoretical m/z 159.041614, Mass diff 0 (0.4 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-H]+, Rule of HR True", "161.05719": "Theoretical m/z 161.05726, Mass diff 0 (0.43 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True", "163.01645": "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *C=1C(F)=C(F)C(=C(F)C1F)C, Annotation [C7H4F4-H]+, Rule of HR True", "177.03206": "Theoretical m/z 177.032184, Mass diff 0 (0.7 ppm), SMILES *CC1=C(F)C(F)=C(C(F)=C1F)C, Annotation [C8H6F4-H]+, Rule of HR True", "191.01131": "Theoretical m/z 191.012003, Mass diff 0 (0 ppm), Formula C8H3F4O", "197.03381": "Theoretical m/z 197.033939, Mass diff 0 (0.65 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True", "199.03088": "Theoretical m/z 199.031453, Mass diff 0 (0 ppm), Formula C13H8Cl"}, "num_peaks": "26", "compound_name": "Tefluthrin", "retention_time": null, "retention_index": 1811.8, "precursor_mz": 383.08758, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03858, 280385.0], [87.02296, 197477.0], [91.05427, 592372.0], [93.06993, 244846.0], [101.01977, 347618.0], [107.02916, 336119.0], [125.01978, 262532.0], [127.03537, 2989056.0], [128.03871, 229570.0], [137.01971, 578238.0], [141.051, 5219536.0], [142.05437, 476028.0], [143.01024, 233560.0], [145.02589, 279103.0], [157.02585, 445659.0], [159.04155, 316456.0], [161.05719, 1793897.0], [163.01645, 236417.0], [165.02583, 359237.0], [176.02438, 404157.0], [177.03206, 17756670.0], [178.03536, 1512541.0], [191.01131, 191421.0], [197.03381, 3212558.0], [198.03716, 273577.0], [199.03088, 1031588.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H12Cl2F4O2", "inchikey": "DDVNRFNDOPPVQJ-HQJQHLMTSA-N", "smiles": "CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=C(F)C(F)=CC(F)=C1F", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.984": "Theoretical m/z 72.983957, Mass diff 0 (0.59 ppm), SMILES *C(Cl)=CC(*)*, Annotation [C3H5Cl-3H]+, Rule of HR True", "75.00414": "Theoretical m/z 75.004631, Mass diff 0 (0 ppm), Formula C3HF2", "77.03861": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05428": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "81.01356": "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F", "81.06994": "Theoretical m/z 81.069878, Mass diff 0 (0.77 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "84.984": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99969": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "89.03863": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.99474": "Theoretical m/z 92.99521, Mass diff 0 (0 ppm), Formula C3F3", "93.06996": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04919": "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "99.00413": "Theoretical m/z 99.004631, Mass diff 0 (0 ppm), Formula C5HF2", "101.01979": "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2", "108.96071": "Theoretical m/z 108.960636, Mass diff 0 (0.68 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.06489": "Theoretical m/z 109.06479, Mass diff 0 (0.92 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "113.00092": "Theoretical m/z 113.001438, Mass diff 0 (0 ppm), Formula C3HF4", "113.01527": "Theoretical m/z 113.015258, Mass diff 0 (0.11 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-5H]+, Rule of HR True", "115.03094": "Theoretical m/z 115.030908, Mass diff 0 (0.28 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True", "120.96069": "Theoretical m/z 120.960634, Mass diff 0 (0.47 ppm), SMILES *C(*)C(*)C=C(Cl)Cl, Annotation [C4H6Cl2-3H]+, Rule of HR True", "124.9556": "Theoretical m/z 124.956095, Mass diff 0 (0 ppm), Formula C3H3Cl2O", "125.01534": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03094": "Theoretical m/z 127.030908, Mass diff 0 (0.25 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "129.02795": "Theoretical m/z 129.028259, Mass diff 0 (0 ppm), Formula C4H8ClF2", "137.00095": "Theoretical m/z 137.001438, Mass diff 0 (0 ppm), Formula C5HF4", "137.05975": "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2", "141.02591": "Theoretical m/z 141.028259, Mass diff 0.002 (0 ppm), Formula C5H8ClF2", "143.01034": "Theoretical m/z 143.010309, Mass diff 0 (0.22 ppm), SMILES *C1=C(F)C=C(F)C(F)=C1C*, Annotation [C7H5F3-3H]+, Rule of HR True", "153.01015": "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO", "155.00717": "Theoretical m/z 155.007524, Mass diff 0 (0 ppm), Formula C5H6ClF2O", "160.99196": "Theoretical m/z 160.992481, Mass diff 0 (0 ppm), Formula C7H7Cl2", "163.01645": "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *CC=1C(F)=C(F)C=C(F)C1F, Annotation [C7H4F4-H]+, Rule of HR True", "176.99576": "Theoretical m/z 176.996353, Mass diff 0 (0 ppm), Formula C7HF4O", "189.03212": "Theoretical m/z 189.032738, Mass diff 0 (0 ppm), Formula C9H5F4", "191.00232": "Theoretical m/z 191.002491, Mass diff 0 (0.89 ppm), SMILES *C(=O)C1C(C=C(Cl)Cl)C1(C)C, Annotation [C8H10Cl2O-H]+, Rule of HR True", "243.07919": "Theoretical m/z 243.079688, Mass diff 0 (0 ppm), Formula C13H11F4", "292.99878": "Theoretical m/z 292.998712, Mass diff 0 (0.23 ppm), SMILES *C(Cl)=CC(*)C(*)C(=O)OCC=1C(F)=C(F)C=C(F)C1F, Annotation [C12H9ClF4O2-3H]+, Rule of HR True", "307.05072": "Theoretical m/z 307.051281, Mass diff 0 (0 ppm), Formula C14H12ClF4O", "335.04565": "Theoretical m/z 335.045642, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(C(=O)OCC=2C(F)=C(F)C=C(F)C2F)C1(C)C, Annotation [C15H13ClF4O2-H]+, Rule of HR True"}, "num_peaks": "55", "compound_name": "Transfluthrin", "retention_time": null, "retention_index": 1902.5, "precursor_mz": 338.04614, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.984, 135721.0], [75.00414, 219782.0], [77.03861, 315433.0], [79.05428, 257644.0], [81.01356, 97454.0], [81.06994, 152393.0], [84.984, 229683.0], [86.99969, 168153.0], [89.03863, 137478.0], [91.05428, 3563412.0], [92.05762, 315817.0], [92.99474, 83785.0], [93.06996, 335026.0], [95.04919, 129490.0], [99.00413, 221285.0], [101.01979, 117413.0], [108.96071, 248360.0], [109.06489, 358466.0], [110.95774, 222972.0], [112.00748, 80571.0], [113.00092, 81353.0], [113.01527, 193389.0], [115.03094, 103570.0], [119.06043, 291199.0], [120.96069, 114854.0], [122.95774, 176220.0], [124.9556, 85831.0], [125.01534, 365426.0], [127.03094, 3306818.0], [128.03433, 382819.0], [129.02795, 1121039.0], [130.03139, 119634.0], [137.00095, 144372.0], [137.05975, 161977.0], [141.02591, 120028.0], [143.01034, 1309310.0], [144.01375, 84344.0], [149.04486, 111851.0], [153.01015, 198105.0], [155.00717, 75117.0], [160.99196, 75411.0], [163.01645, 7489238.0], [164.01984, 577055.0], [165.00458, 1073062.0], [166.00792, 77233.0], [167.00162, 169406.0], [176.99576, 159450.0], [189.03212, 188907.0], [191.00232, 80325.0], [243.07919, 162500.0], [292.99878, 141189.0], [307.05072, 95586.0], [335.04565, 602262.0], [336.04907, 95435.0], [337.04263, 191767.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H20Cl2O3", "inchikey": "RLLPVAHGXHCWKJ-HKUYNNGSSA-N", "smiles": "CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04646": "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.038575, Mass diff 0 (0.5 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04647": "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05429": "Theoretical m/z 91.054226, Mass diff 0 (0.71 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "115.05429": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "139.05423": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06988": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06033": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00758": "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06987": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "181.06476": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07265": "Theoretical m/z 182.072623, Mass diff 0 (0.15 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.08038": "Theoretical m/z 183.080448, Mass diff 0 (0.37 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "193.07593": "Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl", "219.08066": "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O", "225.04292": "Theoretical m/z 225.04491, Mass diff 0.001 (0 ppm), Formula C9H15Cl2O2", "255.05728": "Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO"}, "num_peaks": "35", "compound_name": "cis-Permethrin", "retention_time": null, "retention_index": 2686.3, "precursor_mz": 375.05478, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.0386, 122044.0], [78.04646, 35948.0], [79.05428, 34425.0], [89.03862, 174542.0], [90.04647, 31073.0], [91.05429, 436047.0], [115.05429, 138131.0], [127.03095, 550642.0], [128.06209, 175988.0], [129.02797, 251794.0], [130.03139, 31150.0], [139.05423, 29418.0], [141.06988, 37237.0], [152.06201, 128686.0], [153.06985, 427458.0], [154.07765, 168769.0], [155.06033, 40228.0], [155.08548, 351746.0], [156.08885, 39178.0], [163.00758, 308163.0], [165.00464, 205199.0], [165.06987, 430868.0], [166.07327, 64548.0], [167.00165, 29505.0], [168.05693, 454171.0], [169.06032, 80604.0], [181.06476, 223111.0], [182.07265, 136206.0], [183.08038, 2873350.0], [184.08372, 449815.0], [193.07593, 32400.0], [218.04939, 30618.0], [219.08066, 36934.0], [225.04292, 31963.0], [255.05728, 70393.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H20Cl2O3", "inchikey": "RLLPVAHGXHCWKJ-MJGOQNOKSA-N", "smiles": "CC1([C@@H]([C@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "89.03861": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04646": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05429": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06997": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04922": "Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "108.96074": "Theoretical m/z 108.960636, Mass diff 0 (0.96 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.06482": "Theoretical m/z 109.06479, Mass diff 0 (0.27 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "115.05427": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "139.05424": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06988": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00758": "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06987": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "181.06477": "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "182.07266": "Theoretical m/z 182.072623, Mass diff 0 (0.2 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.0804": "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "193.07596": "Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl", "219.08066": "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O", "255.0573": "Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO"}, "num_peaks": "39", "compound_name": "trans-Permethrin", "retention_time": null, "retention_index": 2701.9, "precursor_mz": 375.05478, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.0386, 89998.0], [79.05428, 24399.0], [89.03861, 144267.0], [90.04646, 28973.0], [91.05429, 419906.0], [92.05766, 39375.0], [93.06997, 44665.0], [95.04922, 32163.0], [108.96074, 24573.0], [109.06482, 34539.0], [115.05427, 152096.0], [116.0576, 22450.0], [119.06042, 31463.0], [127.03095, 532000.0], [128.06209, 151615.0], [129.02797, 244909.0], [130.0314, 21956.0], [139.05424, 44160.0], [141.06988, 69483.0], [152.06203, 105191.0], [153.06985, 358315.0], [154.07767, 143242.0], [155.08548, 264732.0], [156.08887, 42405.0], [163.00758, 318749.0], [165.00462, 200413.0], [165.06987, 357098.0], [166.07333, 54206.0], [167.00165, 36417.0], [168.05696, 389725.0], [169.06036, 90372.0], [181.06477, 171677.0], [182.07266, 120269.0], [183.0804, 2148120.0], [184.08377, 342251.0], [185.08702, 25043.0], [193.07596, 31093.0], [219.08066, 22534.0], [255.0573, 44634.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H26O3", "inchikey": "ZCVAOQKBXKSDMS-UHFFFAOYSA-N", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04641": "Theoretical m/z 78.046398, Mass diff 0 (0.15 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False", "79.05422": "Theoretical m/z 79.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.0855": "Theoretical m/z 83.085524, Mass diff 0 (0.28 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True", "91.05424": "Theoretical m/z 91.054229, Mass diff 0 (0.12 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True", "92.06205": "Theoretical m/z 92.062054, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-4H]+, Rule of HR False", "93.0699": "Theoretical m/z 93.069879, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True", "94.04133": "Theoretical m/z 94.041313, Mass diff 0 (0.18 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085529, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True", "97.1012": "Theoretical m/z 97.101179, Mass diff 0 (0.22 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12+H]+, Rule of HR True", "104.06192": "Theoretical m/z 104.062052, Mass diff 0 (1.27 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-6H]+, Rule of HR False", "105.06988": "Theoretical m/z 105.069877, Mass diff 0 (0.03 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True", "106.07774": "Theoretical m/z 106.077702, Mass diff 0 (0.36 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-4H]+, Rule of HR False", "107.08551": "Theoretical m/z 107.085527, Mass diff 0 (0.16 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True", "108.05694": "Theoretical m/z 108.056967, Mass diff 0 (0.25 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False", "109.10114": "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.04401": "Theoretical m/z 111.044056, Mass diff 0 (0.41 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True", "111.11678": "Theoretical m/z 111.116825, Mass diff 0 (0.4 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True", "116.06206": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "119.08556": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06475": "Theoretical m/z 121.06479, Mass diff 0 (0.33 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.11676": "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.0596": "Theoretical m/z 125.059703, Mass diff 0 (0.83 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True", "128.06195": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "133.06482": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "134.07256": "Theoretical m/z 134.072623, Mass diff 0 (0.47 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-2H]+, Rule of HR False", "135.08032": "Theoretical m/z 135.080448, Mass diff 0 (0.95 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True", "136.08823": "Theoretical m/z 136.088273, Mass diff 0 (0.31 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False", "149.13231": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "153.09084": "Theoretical m/z 153.091001, Mass diff 0 (1.05 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True"}, "num_peaks": "51", "compound_name": "cis-Allethrin", "retention_time": null, "retention_index": 2071.8, "precursor_mz": 285.00964, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03857, 28189.0], [78.04641, 3627.0], [79.05422, 114084.0], [80.05756, 7447.0], [80.91576, 5079.0], [81.06988, 167646.0], [82.07324, 15296.0], [83.0855, 5395.0], [91.05424, 44509.0], [92.06205, 7027.0], [93.0699, 41981.0], [94.04133, 7185.0], [95.08552, 41118.0], [96.08888, 4779.0], [97.1012, 8812.0], [104.06192, 2446.0], [105.06988, 26241.0], [106.07774, 3017.0], [107.08551, 15735.0], [108.05694, 20025.0], [109.10114, 7918.0], [111.04401, 2981.0], [111.11678, 5504.0], [116.06206, 2359.0], [119.08556, 7810.0], [121.06475, 17662.0], [122.06799, 2713.0], [123.11676, 161507.0], [124.12018, 16329.0], [125.0596, 5034.0], [128.06195, 4120.0], [130.07761, 2114.0], [133.06482, 5107.0], [134.07256, 3275.0], [135.08032, 5794.0], [136.08823, 33292.0], [137.09152, 6315.0], [149.13231, 2844.0], [150.04417, 5103.0], [153.09084, 12718.0], [168.11429, 5728.0], [193.04967, 3075.0], [210.01076, 3623.0], [221.08417, 4618.0], [223.06361, 4912.0], [240.09386, 3075.0], [252.98322, 1767.0], [285.00964, 7726.0], [326.96594, 1685.0], [356.06967, 6731.0], [417.03497, 1843.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H26O3", "inchikey": "ZCVAOQKBXKSDMS-UHFFFAOYSA-N", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04639": "Theoretical m/z 78.046398, Mass diff 0 (0.11 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False", "79.05421": "Theoretical m/z 79.054223, Mass diff 0 (0.17 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08545": "Theoretical m/z 83.085524, Mass diff 0 (0.88 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069879, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True", "94.04131": "Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.0855": "Theoretical m/z 95.085529, Mass diff 0 (0.3 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06985": "Theoretical m/z 105.069877, Mass diff 0 (0.25 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True", "107.08549": "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True", "108.05691": "Theoretical m/z 108.056967, Mass diff 0 (0.53 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False", "109.10116": "Theoretical m/z 109.101175, Mass diff 0 (0.13 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.04398": "Theoretical m/z 111.044056, Mass diff 0 (0.68 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True", "111.11684": "Theoretical m/z 111.116825, Mass diff 0 (0.14 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04904": "Theoretical m/z 119.049142, Mass diff 0 (0.86 ppm), SMILES *C1=C(C(=O)CC1*)CC=C, Annotation [C8H10O-3H]+, Rule of HR True", "121.06473": "Theoretical m/z 121.06479, Mass diff 0 (0.5 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.11674": "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.05964": "Theoretical m/z 125.059703, Mass diff 0 (0.51 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True", "133.06473": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.08037": "Theoretical m/z 135.080448, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True", "136.08816": "Theoretical m/z 136.088273, Mass diff 0 (0.83 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False", "139.11165": "Theoretical m/z 139.111738, Mass diff 0 (0.63 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(*)C, Annotation [C9H14O+H]+, Rule of HR True", "153.09082": "Theoretical m/z 153.091001, Mass diff 0 (1.19 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True", "165.06969": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "237.16348": "Theoretical m/z 237.164326, Mass diff 0 (0 ppm), Formula C18H21"}, "num_peaks": "47", "compound_name": "trans-Allethrin", "retention_time": null, "retention_index": 2075.1, "precursor_mz": 301.05789, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03854, 47154.0], [78.04639, 11001.0], [79.05421, 185043.0], [80.05749, 14070.0], [80.91573, 3163.0], [81.06986, 245694.0], [82.0732, 16380.0], [83.08545, 3569.0], [91.05421, 117345.0], [92.05756, 10904.0], [93.06988, 65191.0], [94.04131, 10420.0], [95.0855, 63316.0], [96.08887, 6089.0], [103.05421, 4124.0], [105.06985, 33523.0], [106.07327, 6329.0], [107.08549, 34703.0], [108.05691, 31851.0], [109.10116, 10746.0], [111.04398, 3585.0], [111.11684, 3119.0], [115.05418, 3425.0], [119.04904, 8690.0], [121.06473, 30147.0], [122.10892, 4851.0], [123.11674, 260756.0], [124.12011, 26556.0], [125.05964, 7241.0], [133.06473, 5951.0], [135.08037, 3383.0], [136.08816, 55709.0], [137.09142, 7685.0], [139.11165, 3724.0], [153.09082, 21039.0], [154.0775, 3701.0], [165.06969, 2825.0], [167.05522, 4493.0], [168.11432, 8785.0], [209.01143, 3741.0], [221.08417, 3143.0], [227.02193, 3590.0], [237.16348, 3050.0], [281.05087, 4505.0], [285.00961, 6199.0], [355.06961, 4563.0], [359.02817, 5503.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-NSHGMRRFSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.08553": "Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True", "77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04641": "Theoretical m/z 78.046403, Mass diff 0 (0.09 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05423": "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06203": "Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.0777": "Theoretical m/z 82.077704, Mass diff 0 (0.05 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False", "83.08553": "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.98397": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06205": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06992": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.07774": "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.10124": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "99.11686": "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08553": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04942": "Theoretical m/z 116.049472, Mass diff 0 (0.45 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.0855": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.11676": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "125.01533": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "135.1167": "Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06984": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.10089": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "153.06972": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06033": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "163.00751": "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06975": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.00156": "Theoretical m/z 167.003045, Mass diff 0.001 (0 ppm), Formula C6H9Cl2O", "169.06454": "Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "173.94968": "Theoretical m/z 173.951344, Mass diff 0.001 (0 ppm), Formula C6H2Cl2NO", "174.99385": "Theoretical m/z 174.995067, Mass diff 0.001 (0 ppm), Formula C10H4ClO", "178.0649": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "179.06033": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08066": "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "197.05963": "Theoretical m/z 197.059701, Mass diff 0 (0.36 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "206.05998": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.03224": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "207.10181": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "208.07565": "Theoretical m/z 208.075687, Mass diff 0 (0.18 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "209.08348": "Theoretical m/z 209.083512, Mass diff 0 (0.15 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "221.0843": "Theoretical m/z 221.086381, Mass diff 0.002 (0 ppm), Formula C11H19Cl2", "223.06351": "Theoretical m/z 223.062781, Mass diff 0.001 (3.27 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "225.04283": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "226.04163": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "265.01968": "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O", "281.05102": "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O", "285.00958": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "301.05817": "Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2", "355.06967": "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O"}, "num_peaks": "80", "compound_name": "cis-Cypermethrin_isomer1", "retention_time": null, "retention_index": 2809.3, "precursor_mz": 415.03662, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.08553, 9519.0], [73.0468, 6543.0], [75.02607, 13304.0], [76.03078, 5603.0], [77.03856, 50472.0], [78.04641, 10999.0], [79.05423, 85538.0], [80.06203, 4496.0], [81.0699, 16871.0], [82.0777, 6905.0], [83.08553, 8188.0], [84.98397, 4436.0], [89.03857, 6375.0], [91.05425, 23828.0], [92.06205, 17591.0], [93.06992, 48544.0], [94.07774, 72686.0], [95.08554, 20713.0], [96.08881, 5993.0], [97.10124, 5001.0], [99.11686, 4058.0], [103.05421, 5792.0], [105.06992, 15398.0], [107.08553, 13278.0], [115.05421, 32285.0], [116.04942, 19272.0], [119.0855, 4808.0], [123.11676, 7641.0], [125.01533, 5886.0], [127.03088, 102233.0], [128.062, 22950.0], [129.02791, 11900.0], [135.1167, 7001.0], [140.04935, 5764.0], [141.06984, 35669.0], [142.07774, 5538.0], [145.10089, 7786.0], [147.06545, 12140.0], [151.02405, 6605.0], [152.06197, 36771.0], [153.00331, 6812.0], [153.06972, 33055.0], [155.06033, 4182.0], [163.00751, 51893.0], [164.01082, 5093.0], [165.00455, 23021.0], [165.06975, 6434.0], [167.00156, 7461.0], [169.06454, 26034.0], [170.06796, 4715.0], [172.99597, 39000.0], [173.94968, 5611.0], [174.99385, 20628.0], [178.0649, 12688.0], [179.06033, 5617.0], [180.08066, 33155.0], [181.06467, 392954.0], [182.06804, 43407.0], [192.98001, 5461.0], [194.99583, 4050.0], [197.05963, 14743.0], [198.95419, 3943.0], [206.05998, 27828.0], [207.03224, 23960.0], [207.10181, 17154.0], [208.07565, 23728.0], [209.01155, 12704.0], [209.08348, 70404.0], [210.08675, 12542.0], [214.98561, 4107.0], [221.0843, 5177.0], [223.06351, 6795.0], [225.04283, 4609.0], [226.04163, 5544.0], [265.01968, 5158.0], [266.01938, 4396.0], [281.05102, 7803.0], [285.00958, 40974.0], [301.05817, 4633.0], [355.06967, 4065.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-UHFFFAOYSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "76.03075": "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06206": "Theoretical m/z 80.062054, Mass diff 0 (0.08 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08549": "Theoretical m/z 83.085529, Mass diff 0 (0.47 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.9839": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "88.03084": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03854": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06207": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06989": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.10115": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "103.05426": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.0699": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "108.96059": "Theoretical m/z 108.960636, Mass diff 0 (0.42 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.1012": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "111.11688": "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15", "114.03378": "Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04945": "Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "125.01535": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "127.14812": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "128.06206": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "139.05418": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06978": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06969": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08546": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00752": "Theoretical m/z 163.007587, Mass diff 0 (0.41 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "168.05722": "Theoretical m/z 168.056967, Mass diff 0 (1.5 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "178.07736": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.05977": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08063": "Theoretical m/z 180.08078, Mass diff 0 (-0.83 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06464": "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08025": "Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "184.0881": "Theoretical m/z 184.088273, Mass diff 0 (0.94 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False", "190.06461": "Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3", "197.05956": "Theoretical m/z 197.059701, Mass diff 0 (0.72 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "206.06014": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.03224": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "207.10194": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "208.03134": "Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO", "227.02203": "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3", "265.0199": "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O", "355.06976": "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O"}, "num_peaks": "72", "compound_name": "trans-Cypermethrin_isomer1", "retention_time": null, "retention_index": 2817.3, "precursor_mz": 402.05316, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.04679, 3509.0], [74.01511, 2261.0], [75.02609, 2869.0], [76.03075, 3016.0], [77.03857, 16047.0], [79.05424, 7453.0], [80.06206, 2388.0], [81.06988, 2519.0], [83.08549, 7231.0], [84.9839, 1955.0], [88.03084, 2517.0], [89.03854, 3574.0], [91.05425, 101230.0], [92.06207, 9216.0], [93.06989, 9131.0], [95.08554, 4709.0], [97.10115, 2066.0], [103.05426, 2120.0], [105.0699, 3128.0], [108.96059, 5691.0], [109.1012, 12494.0], [110.95766, 3904.0], [111.11688, 4360.0], [114.03378, 8329.0], [115.05421, 10458.0], [116.04945, 10456.0], [119.08559, 8639.0], [125.01535, 4442.0], [127.03088, 134997.0], [127.14812, 1974.0], [128.06206, 14550.0], [129.02791, 44678.0], [139.05418, 5345.0], [141.06978, 13197.0], [142.07317, 2650.0], [151.024, 6578.0], [152.06195, 34139.0], [153.00328, 2060.0], [153.06969, 19302.0], [154.07759, 3718.0], [155.08546, 1757.0], [163.00752, 74164.0], [164.01102, 4619.0], [165.00453, 45763.0], [167.00159, 8144.0], [167.05534, 8536.0], [168.05722, 8969.0], [169.03461, 12391.0], [171.01372, 3002.0], [178.07736, 1802.0], [179.05977, 1728.0], [180.08063, 25663.0], [181.06464, 155107.0], [182.06812, 22920.0], [183.08025, 2917.0], [184.0881, 1895.0], [190.06461, 1757.0], [197.05956, 5178.0], [206.06014, 12266.0], [207.03224, 2283.0], [207.10194, 5075.0], [208.03134, 6571.0], [209.01152, 2267.0], [209.08368, 31139.0], [210.08688, 4182.0], [227.02203, 19844.0], [241.09155, 2702.0], [251.85982, 2059.0], [265.0199, 4373.0], [266.01984, 2284.0], [299.06152, 3833.0], [355.06976, 2155.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-NSHGMRRFSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.03075": "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.07768": "Theoretical m/z 82.077704, Mass diff 0 (0.29 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False", "88.03082": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06996": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "97.10124": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "108.96067": "Theoretical m/z 108.960636, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.10117": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "111.11683": "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15", "113.03851": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "114.03384": "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.03095": "Theoretical m/z 115.030908, Mass diff 0 (0.37 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True", "116.04947": "Theoretical m/z 116.049472, Mass diff 0 (0.02 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.08545": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.11667": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "131.04927": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "131.08554": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "139.05424": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "153.06978": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0855": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00751": "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "168.05701": "Theoretical m/z 168.056967, Mass diff 0 (0.25 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "178.06509": "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3", "178.96446": "Theoretical m/z 178.96666, Mass diff 0.002 (0 ppm), Formula C6H5Cl2O2", "179.06035": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "180.98021": "Theoretical m/z 180.98231, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O2", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "192.00035": "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16", "196.97522": "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3", "197.05966": "Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "197.97456": "Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO", "198.06744": "Theoretical m/z 198.067526, Mass diff 0 (0.44 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "207.03229": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "207.1019": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "209.08345": "Theoretical m/z 209.083512, Mass diff 0 (0.3 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "222.08366": "Theoretical m/z 222.08163, Mass diff -0.003 (0 ppm), Formula C10H18Cl2N", "223.0634": "Theoretical m/z 223.062781, Mass diff 0.001 (2.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "228.02101": "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO", "248.98839": "Theoretical m/z 248.987395, Mass diff -0.002 (0 ppm), Formula C13H7Cl2O", "250.96756": "Theoretical m/z 250.968853, Mass diff 0.001 (0 ppm), Formula C18Cl", "265.01987": "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O", "281.05106": "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O", "301.05823": "Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2", "302.05862": "Theoretical m/z 302.057855, Mass diff 0.001 (2.53 ppm), SMILES *OC1=CC=CC(=C1)C(C#N)OC(=O)C2C(C=C(*)Cl)C2(C)C, Annotation [C16H16ClNO3-3H]+, Rule of HR True", "341.01758": "Theoretical m/z 341.01361, Mass diff -0.005 (0 ppm), Formula C19H11Cl2O2", "355.06979": "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O", "361.02551": "Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O"}, "num_peaks": "95", "compound_name": "cis-Cypermethrin_isomer2", "retention_time": null, "retention_index": 2831.8, "precursor_mz": 415.03766, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02606, 2479.0], [76.03075, 5060.0], [77.03857, 30262.0], [79.05425, 9764.0], [79.92562, 2559.0], [80.91579, 3733.0], [81.0699, 2274.0], [82.07768, 2193.0], [88.03082, 4924.0], [89.03859, 7018.0], [91.05426, 40841.0], [92.05766, 8519.0], [93.06996, 7515.0], [97.10124, 3178.0], [98.03635, 2416.0], [108.96067, 5015.0], [109.10117, 10180.0], [110.10908, 2219.0], [110.95767, 3711.0], [111.11683, 3690.0], [113.03851, 2012.0], [114.03384, 7723.0], [115.03095, 4045.0], [116.04947, 10707.0], [118.99786, 1934.0], [119.08545, 10171.0], [120.97701, 5015.0], [123.11667, 2746.0], [127.03088, 116149.0], [128.06203, 15531.0], [129.02792, 39836.0], [130.07767, 2397.0], [131.04927, 5666.0], [131.08554, 6570.0], [133.01347, 3152.0], [135.06244, 1804.0], [139.05424, 5494.0], [142.07771, 3623.0], [146.93837, 1912.0], [149.04478, 6348.0], [153.00304, 2845.0], [153.06978, 29359.0], [155.0855, 7731.0], [156.03806, 2969.0], [163.00751, 67781.0], [164.01086, 4341.0], [165.00459, 47240.0], [166.00784, 2732.0], [167.00146, 5586.0], [168.05701, 9867.0], [171.95164, 3433.0], [178.06509, 5988.0], [178.96446, 2215.0], [179.06035, 4485.0], [180.08069, 22605.0], [180.98021, 2986.0], [181.06468, 170043.0], [182.06808, 3574.0], [191.00093, 6119.0], [192.00035, 3319.0], [193.04985, 2668.0], [194.99602, 3895.0], [196.97522, 2164.0], [197.05966, 14805.0], [197.97456, 2704.0], [198.06744, 4705.0], [207.03229, 40969.0], [207.1019, 12659.0], [208.03154, 12792.0], [209.01154, 9948.0], [209.08345, 26375.0], [210.08666, 2158.0], [211.06046, 6684.0], [222.08366, 2552.0], [223.0634, 4123.0], [228.02101, 3223.0], [248.98839, 2886.0], [250.96756, 3242.0], [265.01987, 2606.0], [266.01932, 2399.0], [281.05106, 13683.0], [282.04999, 6076.0], [295.10315, 2243.0], [301.05823, 1745.0], [302.05862, 3225.0], [341.01758, 4932.0], [355.06979, 3015.0], [356.06943, 2705.0], [361.02551, 1956.0], [415.03766, 2093.0], [415.10611, 2925.0], [416.03723, 1940.0], [418.99466, 1995.0], [429.08844, 5174.0], [489.12549, 1773.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-UHFFFAOYSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"70.07774": "Theoretical m/z 70.077698, Mass diff 0 (0.59 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10]+, Rule of HR False", "73.0284": "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2", "74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05423": "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06201": "Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06991": "Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "84.09341": "Theoretical m/z 84.093354, Mass diff 0 (0.67 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False", "87.04411": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06204": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06991": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04135": "Theoretical m/z 94.041313, Mass diff 0 (0.39 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "100.05191": "Theoretical m/z 100.051878, Mass diff 0 (0.32 ppm), SMILES *OC(=O)C(*)C(*)(C)C, Annotation [C5H10O2-2H]+, Rule of HR False", "102.04644": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "104.062": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06989": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07782": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.04913": "Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.96064": "Theoretical m/z 108.960636, Mass diff 0 (0.04 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.10128": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "114.03393": "Theoretical m/z 114.033822, Mass diff 0 (0.94 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04948": "Theoretical m/z 116.049472, Mass diff 0 (0.06 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "117.06986": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.05701": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "121.06468": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "127.03089": "Theoretical m/z 127.030908, Mass diff 0 (0.14 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.06482": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.11687": "Theoretical m/z 135.116821, Mass diff 0 (0.36 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "137.13235": "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17", "139.05421": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06982": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.08553": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.10126": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.06552": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "147.11678": "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15", "149.13258": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "153.06984": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0603": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "155.08553": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "161.13261": "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17", "163.00749": "Theoretical m/z 163.007587, Mass diff 0 (0.6 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "163.05417": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "163.14807": "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19", "165.06973": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "168.0571": "Theoretical m/z 168.056967, Mass diff 0 (0.79 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.06461": "Theoretical m/z 169.064792, Mass diff 0 (1.08 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "173.1324": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.14815": "Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19", "179.08539": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "184.0332": "Theoretical m/z 184.029594, Mass diff -0.004 (0 ppm), Formula C6H12Cl2NO", "184.08801": "Theoretical m/z 184.088273, Mass diff 0 (1.43 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False", "193.97964": "Theoretical m/z 193.979752, Mass diff 0 (0 ppm), Formula C12HClN", "195.99545": "Theoretical m/z 195.995402, Mass diff -0.001 (0 ppm), Formula C12H3ClN", "196.9751": "Theoretical m/z 196.977224, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O3", "197.05962": "Theoretical m/z 197.059701, Mass diff 0 (0.41 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "199.0928": "Theoretical m/z 199.088968, Mass diff -0.004 (0 ppm), Formula C11H16ClO", "201.03603": "Theoretical m/z 201.03404, Mass diff -0.003 (0 ppm), Formula C15H5O", "206.05988": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10191": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "208.03139": "Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO", "209.08369": "Theoretical m/z 209.083512, Mass diff 0 (0.85 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "212.98785": "Theoretical m/z 212.987395, Mass diff -0.001 (0 ppm), Formula C10H7Cl2O", "214.98572": "Theoretical m/z 214.989982, Mass diff 0.004 (0 ppm), Formula C12H4ClO2", "225.04286": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "225.07803": "Theoretical m/z 225.078431, Mass diff 0 (1.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2]+, Rule of HR False", "228.021": "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO", "248.98802": "Theoretical m/z 248.987395, Mass diff -0.001 (0 ppm), Formula C13H7Cl2O", "266.01968": "Theoretical m/z 266.024203, Mass diff 0.004 (0 ppm), Formula C18H4NO2", "266.99912": "Theoretical m/z 267.000153, Mass diff 0 (0 ppm), Formula C19H4Cl", "268.97855": "Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO", "271.02768": "Theoretical m/z 271.02926, Mass diff 0.001 (0 ppm), Formula C13H13Cl2O2", "279.07223": "Theoretical m/z 279.070731, Mass diff -0.002 (0 ppm), Formula C16H17Cl2", "281.05112": "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O", "283.03046": "Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl", "285.00964": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "285.07953": "Theoretical m/z 285.081296, Mass diff 0.001 (0 ppm), Formula C15H19Cl2O", "324.98648": "Theoretical m/z 324.98231, Mass diff -0.005 (0 ppm), Formula C18H7Cl2O2", "326.96594": "Theoretical m/z 326.961574, Mass diff -0.005 (0 ppm), Formula C17H5Cl2O3", "327.03546": "Theoretical m/z 327.034345, Mass diff -0.002 (0 ppm), Formula C19H13Cl2O", "342.99686": "Theoretical m/z 342.992875, Mass diff -0.005 (0 ppm), Formula C18H9Cl2O3", "361.02506": "Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O"}, "num_peaks": "141", "compound_name": "trans-Cypermethrin_isomer2", "retention_time": null, "retention_index": 2841.7, "precursor_mz": 415.03699, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07774, 387.0], [73.0284, 1680.0], [74.01511, 790.0], [75.02606, 2066.0], [76.03075, 830.0], [77.03857, 6113.0], [78.04643, 2696.0], [79.05423, 4449.0], [80.06201, 907.0], [80.91578, 1713.0], [81.06991, 3076.0], [81.92355, 1232.0], [84.09341, 644.0], [87.04411, 2008.0], [89.03859, 1487.0], [91.05426, 28205.0], [92.06204, 2611.0], [93.06991, 3649.0], [94.04135, 3047.0], [95.08554, 4562.0], [96.08891, 1586.0], [100.05191, 378.0], [102.04644, 789.0], [104.062, 1408.0], [105.06989, 4722.0], [106.07782, 885.0], [107.04913, 12008.0], [108.96064, 1208.0], [109.10128, 5701.0], [114.03393, 2279.0], [115.05424, 7598.0], [116.04948, 6013.0], [117.01867, 700.0], [117.06986, 3548.0], [118.07323, 2268.0], [119.08559, 3319.0], [120.05701, 1622.0], [121.06468, 985.0], [126.04633, 954.0], [127.03089, 37317.0], [128.062, 4431.0], [129.02788, 13118.0], [130.07761, 978.0], [131.08556, 1414.0], [133.01355, 810.0], [133.06482, 3957.0], [135.11687, 864.0], [137.0085, 715.0], [137.13235, 1233.0], [138.98779, 429.0], [139.05421, 2414.0], [140.06206, 821.0], [141.06982, 12231.0], [142.07777, 2574.0], [143.08553, 2508.0], [145.10126, 1539.0], [147.06552, 1339.0], [147.11678, 701.0], [149.13258, 730.0], [150.0444, 755.0], [151.02403, 1825.0], [152.06195, 8863.0], [153.06984, 7239.0], [154.07762, 1360.0], [154.98247, 1118.0], [155.0603, 2595.0], [155.08553, 3869.0], [156.09312, 594.0], [157.04588, 15151.0], [161.13261, 771.0], [163.00749, 21020.0], [163.05417, 1652.0], [163.14807, 1346.0], [164.01065, 799.0], [164.94879, 3281.0], [165.00453, 11706.0], [165.06973, 2089.0], [165.16365, 416.0], [167.00172, 2043.0], [168.0571, 4927.0], [169.03462, 9278.0], [169.06461, 9382.0], [171.95175, 1742.0], [173.1324, 479.0], [175.14815, 531.0], [179.08539, 789.0], [180.08069, 6679.0], [181.06468, 35788.0], [182.06798, 5706.0], [184.0332, 3314.0], [184.08801, 3326.0], [191.00099, 1197.0], [192.00058, 453.0], [193.97964, 420.0], [195.99545, 829.0], [196.9751, 3226.0], [197.05962, 5945.0], [198.95433, 3122.0], [199.0928, 6009.0], [201.03603, 450.0], [201.16351, 589.0], [202.07754, 644.0], [206.05988, 6096.0], [207.10191, 1505.0], [208.03139, 1951.0], [209.01154, 747.0], [209.08369, 18868.0], [210.08688, 3123.0], [212.98785, 2222.0], [213.04038, 1102.0], [214.98572, 1209.0], [225.04286, 13505.0], [225.07803, 4373.0], [226.04179, 2950.0], [228.021, 1588.0], [248.98802, 2700.0], [266.01968, 462.0], [266.99912, 1961.0], [267.99829, 1626.0], [268.97855, 2959.0], [271.02768, 687.0], [279.07223, 434.0], [281.05112, 1462.0], [283.03046, 2330.0], [284.02988, 1692.0], [285.00964, 587.0], [285.07953, 1070.0], [286.00906, 475.0], [295.10303, 2431.0], [324.98648, 1980.0], [326.96594, 1368.0], [327.03546, 724.0], [339.03839, 687.0], [342.99686, 985.0], [357.0661, 2511.0], [359.02835, 3686.0], [361.02506, 1599.0], [400.98431, 928.0], [415.03699, 1393.0], [416.10632, 913.0], [491.12134, 551.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-QSFXBCCZSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01516": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04647": "Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "83.08559": "Theoretical m/z 83.085529, Mass diff 0 (0.73 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.98397": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "89.03864": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06998": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.0414": "Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "104.06209": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "107.08559": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.09358": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "108.96073": "Theoretical m/z 108.960636, Mass diff 0 (0.86 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "115.05425": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08551": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.05713": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "125.01531": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "135.0625": "Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F", "139.05424": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "152.06206": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "159.06033": "Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F", "161.13252": "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17", "163.00761": "Theoretical m/z 163.007587, Mass diff 0 (0.14 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "166.07758": "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10", "169.06454": "Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "170.05272": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "171.06052": "Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F", "178.07768": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "183.08054": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "184.0881": "Theoretical m/z 184.089302, Mass diff 0.001 (0 ppm), Formula C10H15ClN", "198.07159": "Theoretical m/z 198.071903, Mass diff 0 (0 ppm), Formula C13H9FN", "199.05534": "Theoretical m/z 199.055368, Mass diff 0 (0.14 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "205.05299": "Theoretical m/z 205.052212, Mass diff 0.001 (3.79 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-4H]+, Rule of HR False", "206.06009": "Theoretical m/z 206.060037, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03238": "Theoretical m/z 207.032629, Mass diff 0 (1.2 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "210.99104": "Theoretical m/z 210.995067, Mass diff 0.003 (0 ppm), Formula C13H4ClO", "215.05035": "Theoretical m/z 215.050287, Mass diff 0 (0.29 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True", "216.05824": "Theoretical m/z 216.058112, Mass diff 0 (0.59 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "223.06384": "Theoretical m/z 223.062781, Mass diff 0.001 (4.75 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "224.05051": "Theoretical m/z 224.051167, Mass diff 0 (0 ppm), Formula C14H7FNO", "226.04163": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.0222": "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO", "227.0398": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO", "285.07965": "Theoretical m/z 285.07956, Mass diff 0 (0.32 ppm), SMILES *C(*)C(=O)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H12FNO3]+, Rule of HR False", "300.06085": "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO"}, "num_peaks": "66", "compound_name": "cis-Cyfluthrin_isomer1", "retention_time": null, "retention_index": 2764.2, "precursor_mz": 401.0545, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01516, 3085.0], [75.02612, 5837.0], [77.03863, 3309.0], [78.04647, 7019.0], [78.91786, 2764.0], [83.08559, 5681.0], [84.98397, 3372.0], [87.04411, 2496.0], [89.03864, 2790.0], [91.05431, 104071.0], [92.05766, 13388.0], [93.06998, 6598.0], [93.9414, 2724.0], [94.0414, 10717.0], [104.06209, 2446.0], [107.04917, 5222.0], [107.08559, 5580.0], [108.09358, 2718.0], [108.96073, 2148.0], [115.05425, 3744.0], [119.08551, 7665.0], [120.05713, 2961.0], [125.01531, 2376.0], [127.03095, 113874.0], [129.02802, 38935.0], [135.0625, 2059.0], [139.05424, 6908.0], [149.04491, 4342.0], [151.02414, 13757.0], [152.06206, 4237.0], [159.06033, 2846.0], [161.13252, 2200.0], [163.00761, 69958.0], [164.01088, 3431.0], [165.00465, 35079.0], [166.07758, 1999.0], [169.03467, 11647.0], [169.06454, 10267.0], [170.05272, 13845.0], [171.06052, 6825.0], [177.05727, 3428.0], [178.07768, 5743.0], [183.08054, 2972.0], [184.0881, 9243.0], [198.07159, 13404.0], [199.05534, 85192.0], [200.05859, 18126.0], [205.05299, 2987.0], [206.06009, 190039.0], [207.03238, 32947.0], [207.06338, 10910.0], [210.99104, 2988.0], [211.06055, 3391.0], [215.05035, 6742.0], [216.05824, 3291.0], [223.06384, 13436.0], [224.05051, 4861.0], [226.04163, 2447.0], [227.0222, 37560.0], [227.0398, 23460.0], [228.07744, 3209.0], [285.07965, 2812.0], [300.06085, 2408.0], [313.11368, 2626.0], [342.99674, 3076.0], [344.97629, 2326.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-ZAAXVRCTSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.08553": "Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True", "75.02609": "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06991": "Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.07772": "Theoretical m/z 82.077704, Mass diff 0 (0.2 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False", "83.08553": "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.98392": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "85.1012": "Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06206": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06994": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08559": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "98.99971": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "105.06991": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04919": "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.96065": "Theoretical m/z 108.960636, Mass diff 0 (0.13 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.0649": "Theoretical m/z 109.06479, Mass diff 0 (1.01 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.06478": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "125.01537": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03091": "Theoretical m/z 127.030908, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "130.06529": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "132.02443": "Theoretical m/z 132.024408, Mass diff 0 (0.17 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True", "133.04472": "Theoretical m/z 133.045353, Mass diff 0 (0 ppm), Formula C9H6F", "134.04019": "Theoretical m/z 134.040058, Mass diff 0 (0.99 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True", "135.06249": "Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F", "139.05418": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "159.06036": "Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F", "163.00754": "Theoretical m/z 163.007587, Mass diff 0 (0.29 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "169.06453": "Theoretical m/z 169.064792, Mass diff 0 (1.55 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "170.05249": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "171.06046": "Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F", "177.05739": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.07767": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.04915": "Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O", "181.06474": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "186.04733": "Theoretical m/z 186.047553, Mass diff 0 (1.2 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False", "187.05502": "Theoretical m/z 187.055378, Mass diff 0 (1.91 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True", "198.07117": "Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2", "199.05527": "Theoretical m/z 199.055368, Mass diff 0 (0.49 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "206.06003": "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03232": "Theoretical m/z 207.032629, Mass diff 0 (1.49 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "210.99075": "Theoretical m/z 210.992875, Mass diff 0.002 (0 ppm), Formula C7H9Cl2O3", "215.05022": "Theoretical m/z 215.050287, Mass diff 0 (0.31 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True", "216.05827": "Theoretical m/z 216.058112, Mass diff 0 (0.73 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "224.05057": "Theoretical m/z 224.047344, Mass diff -0.004 (0 ppm), Formula C14H8O3", "225.04286": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "226.04178": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.02212": "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3", "227.03966": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO", "267.99799": "Theoretical m/z 267.996545, Mass diff -0.002 (0 ppm), Formula C15H4ClFNO", "268.97839": "Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO", "283.03049": "Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl"}, "num_peaks": "77", "compound_name": "trans-Cyfluthrin_isomer1", "retention_time": null, "retention_index": 2779.2, "precursor_mz": 401.05386, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.08553, 5654.0], [75.02609, 9982.0], [77.03858, 23059.0], [79.05425, 13334.0], [81.06991, 6305.0], [82.07772, 2814.0], [83.08553, 4858.0], [84.98392, 3303.0], [85.1012, 8366.0], [89.03859, 2585.0], [91.05428, 148204.0], [92.06206, 12517.0], [93.06994, 12385.0], [94.04137, 3441.0], [95.08559, 9405.0], [98.99971, 2559.0], [105.06991, 5326.0], [107.04919, 4750.0], [108.96065, 8612.0], [109.0649, 18323.0], [110.95779, 7642.0], [115.05418, 2484.0], [119.06031, 13834.0], [120.97719, 3115.0], [121.06478, 8601.0], [125.01537, 7569.0], [127.03091, 192499.0], [128.06203, 24238.0], [129.02795, 61862.0], [130.06529, 3159.0], [132.02443, 10838.0], [133.04472, 14805.0], [134.04019, 4536.0], [135.06249, 2560.0], [139.05418, 9493.0], [151.02405, 19048.0], [153.0034, 5664.0], [159.06036, 14681.0], [163.00754, 103177.0], [164.01076, 6876.0], [165.00456, 64242.0], [166.00794, 3034.0], [167.0016, 11619.0], [167.0553, 7972.0], [169.03462, 11413.0], [169.06453, 11784.0], [170.05249, 25181.0], [171.06046, 10416.0], [172.06799, 2355.0], [177.05739, 9944.0], [178.07767, 2926.0], [179.04915, 16319.0], [181.06474, 3814.0], [186.04733, 4016.0], [187.05502, 6255.0], [198.07117, 17756.0], [199.05527, 155880.0], [200.0585, 19907.0], [206.06003, 234217.0], [207.03232, 29200.0], [207.06331, 36186.0], [209.01152, 2624.0], [210.99075, 4236.0], [211.06047, 4170.0], [215.05022, 16705.0], [216.05827, 4818.0], [224.05057, 6614.0], [225.04286, 2917.0], [226.04178, 39322.0], [227.02212, 35676.0], [227.03966, 30702.0], [228.02115, 7105.0], [228.03928, 6125.0], [229.0015, 2603.0], [267.99799, 3124.0], [268.97839, 5515.0], [283.03049, 5800.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-CVAIRZPRSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.08554": "Theoretical m/z 71.085524, Mass diff 0 (0.23 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True", "74.01513": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "76.03078": "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "83.08554": "Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.0934": "Theoretical m/z 84.093354, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False", "85.10123": "Theoretical m/z 85.101179, Mass diff 0 (0.6 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True", "87.04417": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "89.03864": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05429": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06206": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "103.05426": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06214": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "108.96072": "Theoretical m/z 108.960636, Mass diff 0 (0.77 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "111.11694": "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15", "116.0621": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06992": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06479": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.11684": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "127.03093": "Theoretical m/z 127.030908, Mass diff 0 (0.17 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "127.14804": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "130.03131": "Theoretical m/z 130.029289, Mass diff -0.003 (0 ppm), Formula C8H4NO", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.02457": "Theoretical m/z 132.024408, Mass diff 0 (1.23 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True", "134.03998": "Theoretical m/z 134.040058, Mass diff 0 (0.58 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True", "139.05426": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "147.06558": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "147.11685": "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15", "152.06223": "Theoretical m/z 152.06423, Mass diff 0.001 (0 ppm), Formula C6H12ClFN", "154.0777": "Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN", "163.00755": "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06984": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "170.05261": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "177.05737": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.0778": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08537": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.06454": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "183.08037": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "186.04735": "Theoretical m/z 186.047553, Mass diff 0 (1.09 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False", "196.97519": "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3", "197.97458": "Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO", "206.06004": "Theoretical m/z 206.060037, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03236": "Theoretical m/z 207.032629, Mass diff 0 (1.3 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "208.03149": "Theoretical m/z 208.03293, Mass diff 0.001 (0 ppm), Formula C11H8ClFN", "210.99095": "Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3", "216.05847": "Theoretical m/z 216.058112, Mass diff 0 (1.66 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "223.06377": "Theoretical m/z 223.062781, Mass diff 0.001 (4.43 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "226.04187": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.03975": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO", "228.02124": "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO", "265.02002": "Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2", "285.00973": "Theoretical m/z 285.010717, Mass diff 0 (0 ppm), Formula C19H6ClO", "300.06073": "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO", "301.05826": "Theoretical m/z 301.056224, Mass diff -0.003 (0 ppm), Formula C15H16Cl2FO", "327.03558": "Theoretical m/z 327.034936, Mass diff 0.001 (1.97 ppm), SMILES *C1=CC(=CC=C1F)C(OC(=O)C2C(C=C(Cl)Cl)C2(C)C)C(*)(*)*, Annotation [C16H17Cl2FO2-3H]+, Rule of HR True", "341.01788": "Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO", "344.97607": "Theoretical m/z 344.975475, Mass diff -0.001 (0 ppm), Formula C20H3ClFO3", "357.06616": "Theoretical m/z 357.069375, Mass diff 0.003 (0 ppm), Formula C20H15ClFO3", "360.02817": "Theoretical m/z 360.022759, Mass diff -0.006 (0 ppm), Formula C21H8ClFNO2", "399.00568": "Theoretical m/z 398.999103, Mass diff -0.007 (0 ppm), Formula C21H10Cl2FO3"}, "num_peaks": "89", "compound_name": "cis-Cyfluthrin_isomer2", "retention_time": null, "retention_index": 2787.2, "precursor_mz": 431.08688, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.08554, 5063.0], [74.01513, 2124.0], [76.03078, 3487.0], [77.03859, 18424.0], [80.91579, 1602.0], [81.92351, 1652.0], [83.08554, 3725.0], [84.0934, 2952.0], [85.10123, 7668.0], [86.9859, 2126.0], [87.04417, 1379.0], [89.03864, 3124.0], [91.05429, 45029.0], [92.06206, 9763.0], [103.05426, 3072.0], [104.06214, 2947.0], [108.96072, 4580.0], [110.95758, 2118.0], [111.11694, 2527.0], [116.0621, 1543.0], [117.01865, 2833.0], [117.06992, 6488.0], [121.06479, 5745.0], [123.11684, 3375.0], [127.03093, 2731.0], [127.14804, 1357.0], [130.03131, 2195.0], [131.08556, 3803.0], [132.02457, 7497.0], [133.01355, 6658.0], [134.03998, 2315.0], [137.00851, 1382.0], [139.05426, 5191.0], [147.06558, 2892.0], [147.11685, 1742.0], [150.04443, 1386.0], [152.06223, 3001.0], [154.0777, 3245.0], [159.06029, 9955.0], [163.00755, 53522.0], [165.00459, 5013.0], [165.06984, 1787.0], [166.07327, 2836.0], [170.05261, 6118.0], [171.95178, 1675.0], [172.06805, 1854.0], [177.05737, 6502.0], [178.0778, 1583.0], [179.08537, 3084.0], [181.06454, 3396.0], [183.08037, 2770.0], [186.04735, 4300.0], [191.00098, 3315.0], [192.98027, 2439.0], [194.99582, 2261.0], [196.97519, 4601.0], [197.97458, 1456.0], [206.06004, 135483.0], [207.03236, 33009.0], [207.06332, 12799.0], [208.03149, 2114.0], [209.01161, 8003.0], [209.08153, 1624.0], [210.99095, 1813.0], [216.05847, 2887.0], [223.06377, 2988.0], [226.04187, 19959.0], [227.03975, 18340.0], [228.02124, 6616.0], [228.03891, 3488.0], [229.00153, 3673.0], [230.98062, 4905.0], [239.09496, 3860.0], [265.02002, 2442.0], [281.05118, 5993.0], [282.05121, 1573.0], [285.00973, 4035.0], [300.06073, 3752.0], [301.05826, 4161.0], [327.03558, 2535.0], [341.01788, 4116.0], [344.97607, 4369.0], [357.06616, 1962.0], [360.02817, 2440.0], [399.00568, 1941.0], [400.98483, 2213.0], [429.08865, 2862.0], [431.08688, 3223.0], [549.16266, 1672.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-UHFFFAOYSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.04681": "Theoretical m/z 73.045353, Mass diff -0.002 (0 ppm), Formula C4H6F", "74.01512": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0136": "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08554": "Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.09336": "Theoretical m/z 84.093354, Mass diff 0 (0.07 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False", "95.08555": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "101.0598": "Theoretical m/z 101.059708, Mass diff 0 (0.91 ppm), SMILES COC(=O)CC[CH2+], Annotation [C5H9O2]+, Rule of HR True", "103.05432": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.0621": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06994": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07779": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.09348": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "108.96075": "Theoretical m/z 108.960636, Mass diff 0 (1.05 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.06486": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.11674": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "125.0153": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03092": "Theoretical m/z 127.030908, Mass diff 0 (0.09 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "127.14815": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "128.06201": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "132.02441": "Theoretical m/z 132.024408, Mass diff 0 (0.02 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True", "134.04018": "Theoretical m/z 134.040058, Mass diff 0 (0.91 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True", "146.07256": "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O", "149.13246": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "152.06183": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "153.0697": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "154.07764": "Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN", "159.11673": "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15", "163.00755": "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "170.05254": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "171.01373": "Theoretical m/z 171.014359, Mass diff 0 (0 ppm), Formula C6H10Cl2F", "171.11664": "Theoretical m/z 171.117375, Mass diff 0 (0 ppm), Formula C13H15", "178.07754": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.04921": "Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O", "179.96388": "Theoretical m/z 179.965245, Mass diff 0.001 (0 ppm), Formula C8ClFNO", "187.05524": "Theoretical m/z 187.055378, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True", "192.00015": "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16", "194.09624": "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N", "196.97527": "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3", "198.07138": "Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2", "199.05522": "Theoretical m/z 199.055368, Mass diff 0 (0.74 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "202.07812": "Theoretical m/z 202.078843, Mass diff 0.001 (3.58 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO]+, Rule of HR False", "206.06003": "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.0323": "Theoretical m/z 207.032629, Mass diff 0 (1.59 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "210.01073": "Theoretical m/z 210.011052, Mass diff 0 (0 ppm), Formula C13H5ClN", "210.99097": "Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3", "215.05012": "Theoretical m/z 215.050287, Mass diff 0 (0.77 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True", "216.05846": "Theoretical m/z 216.058112, Mass diff 0 (1.61 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "223.06366": "Theoretical m/z 223.062781, Mass diff 0.001 (3.94 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "226.04182": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "237.07901": "Theoretical m/z 237.081296, Mass diff 0.002 (0 ppm), Formula C11H19Cl2O", "254.96245": "Theoretical m/z 254.963767, Mass diff 0.001 (0 ppm), Formula C17ClO", "265.0199": "Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2", "266.99908": "Theoretical m/z 267.000153, Mass diff 0.001 (0 ppm), Formula C19H4Cl", "267.06885": "Theoretical m/z 267.069012, Mass diff 0 (0.61 ppm), SMILES *C(*)C(*)(*)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H14FNO2-4H]+, Rule of HR False", "283.0304": "Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl", "285.00964": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "300.06079": "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO", "301.05817": "Theoretical m/z 301.056224, Mass diff -0.002 (0 ppm), Formula C15H16Cl2FO", "325.9866": "Theoretical m/z 325.987818, Mass diff 0.001 (0 ppm), Formula C22NO3", "341.01749": "Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO", "345.97592": "Theoretical m/z 345.970724, Mass diff -0.006 (0 ppm), Formula C19H2ClFNO3", "355.06976": "Theoretical m/z 355.066788, Mass diff -0.004 (0 ppm), Formula C18H18Cl2FO2", "361.02591": "Theoretical m/z 361.019838, Mass diff -0.007 (0 ppm), Formula C19H12Cl2FO2", "387.00247": "Theoretical m/z 386.999103, Mass diff -0.004 (0 ppm), Formula C20H10Cl2FO3", "415.03635": "Theoretical m/z 415.030403, Mass diff -0.006 (0 ppm), Formula C22H14Cl2FO3"}, "num_peaks": "104", "compound_name": "trans-Cyfluthrin_Isomer2", "retention_time": null, "retention_index": 2793.6, "precursor_mz": 429.08887, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.04681, 4230.0], [74.01512, 2702.0], [77.0386, 9757.0], [79.05425, 4635.0], [79.92564, 2475.0], [81.0136, 1427.0], [81.0699, 3656.0], [81.92364, 2914.0], [83.08554, 4804.0], [84.09336, 1250.0], [88.95087, 1897.0], [95.08555, 4577.0], [101.0598, 1166.0], [103.05432, 2216.0], [104.0621, 3046.0], [105.06994, 3258.0], [106.07779, 3674.0], [107.04917, 2407.0], [108.09348, 1135.0], [108.96075, 2983.0], [115.05428, 3333.0], [118.07777, 4231.0], [121.06486, 1193.0], [123.11674, 1263.0], [125.0153, 2381.0], [127.03092, 51873.0], [127.14815, 1571.0], [128.06201, 10304.0], [129.02791, 28291.0], [132.02441, 2842.0], [133.01335, 7614.0], [134.04018, 1644.0], [138.98791, 1538.0], [141.16376, 1115.0], [146.07256, 1334.0], [149.04483, 6455.0], [149.13246, 1564.0], [151.02409, 10695.0], [152.06183, 2463.0], [153.00333, 4110.0], [153.0697, 3536.0], [154.07764, 1095.0], [159.11673, 2863.0], [163.00755, 28547.0], [164.01092, 2317.0], [165.00456, 21174.0], [165.06981, 3165.0], [166.07317, 1825.0], [167.00177, 4485.0], [169.03462, 7641.0], [170.05254, 11559.0], [171.01373, 1288.0], [171.11664, 1269.0], [178.07754, 2074.0], [179.04921, 4811.0], [179.96388, 1240.0], [187.05524, 4136.0], [191.00102, 3073.0], [192.00015, 1085.0], [192.98019, 3817.0], [193.04991, 4191.0], [194.09624, 2201.0], [196.97527, 1658.0], [198.07138, 9306.0], [199.05522, 40328.0], [200.05827, 10267.0], [202.07812, 1159.0], [206.06003, 107486.0], [207.0323, 22767.0], [207.06334, 11800.0], [209.01161, 6119.0], [210.01073, 1101.0], [210.99097, 3578.0], [212.05951, 3131.0], [213.05737, 1864.0], [215.05012, 8532.0], [216.05846, 2685.0], [223.06366, 4015.0], [226.04182, 17924.0], [228.03877, 2990.0], [230.98067, 1226.0], [237.07901, 1501.0], [254.96245, 1080.0], [265.0199, 3829.0], [266.99908, 2739.0], [267.06885, 1627.0], [283.0304, 4748.0], [284.02933, 3279.0], [285.00964, 2307.0], [295.10342, 2742.0], [300.06079, 2839.0], [301.05817, 5982.0], [325.9866, 2206.0], [341.01749, 2464.0], [345.97592, 2995.0], [355.06976, 1468.0], [358.06632, 2074.0], [361.02591, 3136.0], [369.12228, 1597.0], [387.00247, 1557.0], [415.03635, 1417.0], [415.10678, 2093.0], [429.08887, 2799.0], [475.07336, 1286.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H2Cl6O2", "inchikey": "WCYYQNSQJHPVMG-UHFFFAOYSA-N", "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01478": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.0069": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.9629": "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO", "87.02263": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "94.96787": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "96.98356": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "108.98353": "Theoretical m/z 108.983957, Mass diff 0 (3.91 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "110.96266": "Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO", "112.97836": "Theoretical m/z 112.979417, Mass diff 0.001 (0 ppm), Formula C5H2ClO", "130.94437": "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2", "152.90523": "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3", "158.93932": "Theoretical m/z 158.939905, Mass diff 0.001 (3.68 ppm), SMILES OC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2O-3H]+, Rule of HR True", "164.90524": "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3", "176.90517": "Theoretical m/z 176.906015, Mass diff 0.001 (4.78 ppm), SMILES C1=CC(=C(C(=C1)Cl)Cl)Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True", "178.90213": "Theoretical m/z 178.898886, Mass diff -0.004 (0 ppm), Formula C3H3Cl4", "180.8997": "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O", "182.897": "Theoretical m/z 182.8938, Mass diff -0.004 (0 ppm), Formula C2H3Cl4O", "226.92047": "Theoretical m/z 226.922208, Mass diff 0.001 (0 ppm), Formula C10H2Cl3", "254.91538": "Theoretical m/z 254.917123, Mass diff 0.001 (0 ppm), Formula C11H2Cl3O", "296.85803": "Theoretical m/z 296.859913, Mass diff 0.001 (0 ppm), Formula C10H2Cl5", "300.85217": "Theoretical m/z 300.854828, Mass diff 0.002 (0 ppm), Formula C9H2Cl5O", "324.8526": "Theoretical m/z 324.854828, Mass diff 0.002 (0 ppm), Formula C11H2Cl5O", "328.84668": "Theoretical m/z 328.849743, Mass diff 0.003 (0 ppm), Formula C10H2Cl5O2", "356.84149": "Theoretical m/z 356.836591, Mass diff -0.005 (0 ppm), Formula C12H3Cl6", "387.81625": "Theoretical m/z 387.818055, Mass diff 0.002 (4.65 ppm), SMILES O1C3=CC(=C(C=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl, Annotation [C12H2Cl6O2]+, Rule of HR False"}, "num_peaks": "90", "compound_name": "1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2796.5, "precursor_mz": 389.813293457031, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01478, 89668.0], [83.97583, 57215.0], [84.04407, 61287.0], [85.0069, 79148.0], [85.10082, 81874.0], [86.9629, 93002.0], [87.02263, 90924.0], [94.96787, 72117.0], [95.97564, 50491.0], [96.98356, 189841.0], [98.98054, 57441.0], [107.97566, 67217.0], [108.98353, 103672.0], [110.96266, 102282.0], [112.97836, 130142.0], [117.93658, 138533.0], [119.93368, 118942.0], [129.93658, 105192.0], [130.94437, 230812.0], [131.94292, 369573.0], [132.94136, 141949.0], [141.93649, 252542.0], [143.93344, 192080.0], [152.90523, 78503.0], [154.90216, 90233.0], [158.93932, 91899.0], [159.93765, 106213.0], [162.42618, 93510.0], [163.42454, 158684.0], [164.4232, 100238.0], [164.90524, 118019.0], [166.90224, 130731.0], [176.90517, 54183.0], [178.90213, 59835.0], [180.8997, 64014.0], [182.897, 58406.0], [191.95181, 212255.0], [193.90781, 366167.0], [193.94888, 148605.0], [194.90631, 426773.0], [195.40808, 55591.0], [195.90485, 368299.0], [196.90337, 143223.0], [207.03134, 98706.0], [226.92047, 142530.0], [227.90945, 72832.0], [228.91762, 133160.0], [254.91538, 134552.0], [256.91248, 145751.0], [261.88931, 927194.0], [262.8923, 100961.0], [263.88635, 1183622.0], [264.88962, 127304.0], [265.88342, 555330.0], [266.88648, 64829.0], [267.88052, 119257.0], [289.88437, 80500.0], [291.8812, 99904.0], [296.85803, 159636.0], [298.85492, 257882.0], [300.85217, 154769.0], [317.87851, 104957.0], [319.87567, 133844.0], [321.8912, 72690.0], [324.8526, 1262208.0], [325.85599, 153923.0], [326.84967, 2054361.0], [327.85297, 237626.0], [328.84668, 1287025.0], [329.85025, 155594.0], [330.84366, 418624.0], [332.84097, 62282.0], [352.84738, 398300.0], [353.85516, 72636.0], [354.84448, 631215.0], [355.85208, 124021.0], [356.84149, 422482.0], [357.84967, 84097.0], [358.83838, 136644.0], [387.81625, 2650596.0], [388.81967, 342415.0], [389.81326, 5015280.0], [390.81659, 636734.0], [391.81024, 4034112.0], [392.81351, 528415.0], [393.80704, 1693016.0], [394.81049, 227318.0], [395.80405, 390456.0], [396.80746, 50570.0], [397.80087, 52807.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12HCl7O2", "inchikey": "WCLNVRQZUKYVAI-UHFFFAOYSA-N", "smiles": "C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"86.96284": "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO", "94.96786": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "110.96266": "Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO", "118.9445": "Theoretical m/z 118.94553, Mass diff 0 (0 ppm), Formula C4HCl2", "130.94429": "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2", "142.94429": "Theoretical m/z 142.944986, Mass diff 0.001 (4.87 ppm), SMILES C1=CC=C(C(=C1)Cl)Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "146.93893": "Theoretical m/z 146.940445, Mass diff 0.001 (0 ppm), Formula C5HCl2O", "152.90524": "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3", "164.90527": "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3", "180.89972": "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O", "260.88162": "Theoretical m/z 260.883236, Mass diff 0.001 (0 ppm), Formula C10HCl4", "264.87558": "Theoretical m/z 264.87815, Mass diff 0.002 (0 ppm), Formula C9HCl4O", "288.87625": "Theoretical m/z 288.87815, Mass diff 0.001 (0 ppm), Formula C11HCl4O", "292.8703": "Theoretical m/z 292.873065, Mass diff 0.002 (0 ppm), Formula C10HCl4O2", "330.81897": "Theoretical m/z 330.820941, Mass diff 0.001 (0 ppm), Formula C10HCl6", "334.81317": "Theoretical m/z 334.815856, Mass diff 0.002 (0 ppm), Formula C9HCl6O", "358.81348": "Theoretical m/z 358.815856, Mass diff 0.002 (0 ppm), Formula C11HCl6O", "362.80759": "Theoretical m/z 362.81077, Mass diff 0.003 (0 ppm), Formula C10HCl6O2", "390.80246": "Theoretical m/z 390.797619, Mass diff -0.005 (0 ppm), Formula C12H2Cl7", "421.77728": "Theoretical m/z 421.779084, Mass diff 0.002 (4.28 ppm), SMILES O1C3=CC(=C(C(=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl)Cl, Annotation [C12HCl7O2]+, Rule of HR False"}, "num_peaks": "112", "compound_name": "1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2956.7, "precursor_mz": 425.771240234375, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07742, 55811.0], [83.97584, 124375.0], [84.09301, 63580.0], [85.1008, 44180.0], [86.96284, 89725.0], [94.96786, 112366.0], [95.97572, 124441.0], [96.99341, 54076.0], [107.97562, 255652.0], [109.97269, 74748.0], [110.96266, 76834.0], [112.95611, 46242.0], [117.93664, 177057.0], [118.9445, 93770.0], [119.9336, 120800.0], [120.94147, 64975.0], [129.9366, 113390.0], [130.94429, 136394.0], [131.43893, 45910.0], [131.93356, 81863.0], [132.94145, 98595.0], [141.93649, 326110.0], [142.94429, 121606.0], [143.93353, 207083.0], [144.94148, 68912.0], [146.93893, 50308.0], [147.92473, 178266.0], [148.92325, 361165.0], [149.92183, 178166.0], [150.92041, 57772.0], [152.90524, 99486.0], [154.90221, 105846.0], [155.97501, 73447.0], [164.90527, 102741.0], [166.90224, 99132.0], [175.91954, 62617.0], [176.91806, 187085.0], [177.91649, 78704.0], [178.90205, 89972.0], [178.96372, 100207.0], [179.40636, 83250.0], [180.40497, 172769.0], [180.89972, 91042.0], [181.4035, 141674.0], [182.40202, 65541.0], [182.89693, 55144.0], [189.87094, 43454.0], [192.97932, 44894.0], [207.03137, 179836.0], [210.88806, 211692.0], [211.88673, 511796.0], [212.38829, 61729.0], [212.88522, 451317.0], [213.38704, 59068.0], [213.88376, 292831.0], [214.8824, 81431.0], [225.91263, 283898.0], [227.90978, 255517.0], [229.90692, 83931.0], [260.88162, 139351.0], [261.87067, 47021.0], [262.87857, 158807.0], [264.87558, 90913.0], [288.87625, 138480.0], [290.87338, 178437.0], [292.8703, 87079.0], [295.85001, 696813.0], [296.85355, 75529.0], [297.84705, 1126608.0], [298.85007, 133044.0], [299.84409, 755166.0], [300.84735, 68388.0], [301.84116, 234051.0], [323.84454, 63969.0], [325.84186, 123180.0], [326.8501, 77797.0], [327.8392, 77567.0], [330.81897, 134742.0], [332.81604, 222983.0], [334.81317, 195193.0], [336.80984, 78154.0], [351.84003, 90448.0], [353.83649, 162852.0], [355.8342, 106276.0], [358.81348, 924261.0], [359.8169, 111888.0], [360.81058, 1761950.0], [361.81375, 198494.0], [362.80759, 1409802.0], [363.81067, 159081.0], [364.80456, 630755.0], [365.80817, 68402.0], [366.80151, 139753.0], [386.80829, 208596.0], [387.81595, 107118.0], [388.80539, 412518.0], [389.81335, 180327.0], [390.80246, 338341.0], [391.80994, 151320.0], [392.79974, 152128.0], [393.80707, 67545.0], [421.77728, 1936122.0], [422.78058, 252312.0], [423.77426, 4311631.0], [424.77759, 568034.0], [425.77124, 4126381.0], [426.77435, 534219.0], [427.76782, 2193466.0], [428.77124, 284870.0], [429.7648, 701857.0], [430.76816, 99014.0], [431.76166, 130159.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H12O", "inchikey": "ZFMSMUAANRJZFM-UHFFFAOYSA-N", "smiles": "COC1=CC=C(C=C1)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01513": "Theoretical m/z 74.015103, Mass diff 0 (0.37 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "76.03078": "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04646": "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "89.03861": "Theoretical m/z 89.038575, Mass diff 0 (0.39 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04645": "Theoretical m/z 90.046401, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05427": "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "102.04646": "Theoretical m/z 102.046398, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False", "103.05427": "Theoretical m/z 103.054223, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-H]+, Rule of HR True", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05426": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06207": "Theoretical m/z 116.062048, Mass diff 0 (0.19 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-2H]+, Rule of HR False", "117.06987": "Theoretical m/z 117.069873, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-H]+, Rule of HR True", "119.08556": "Theoretical m/z 119.085524, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10+H]+, Rule of HR True", "121.06479": "Theoretical m/z 121.064792, Mass diff 0 (0.02 ppm), SMILES *CC1=CC=C(OC)C=C1, Annotation [C8H10O-H]+, Rule of HR True", "131.04919": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "132.05699": "Theoretical m/z 132.056967, Mass diff 0 (0.17 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-2H]+, Rule of HR False", "133.06482": "Theoretical m/z 133.064792, Mass diff 0 (0.21 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-H]+, Rule of HR True", "147.08041": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "148.08815": "Theoretical m/z 148.088273, Mass diff 0 (0.83 ppm), SMILES O(C1=CC=C(C=C1)CC=C)C, Annotation [C10H12O]+, Rule of HR False"}, "num_peaks": "29", "compound_name": "Estragole", "retention_time": null, "retention_index": 1202.2, "precursor_mz": 148.08815, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01513, 433532.0], [76.03078, 483924.0], [77.0386, 8365457.0], [78.04646, 4692553.0], [79.04168, 3352284.0], [89.03861, 2459164.0], [90.04645, 560604.0], [91.05427, 18015294.0], [92.05762, 1599755.0], [102.04646, 1172900.0], [103.05427, 6749555.0], [104.06206, 1355521.0], [105.06993, 9782420.0], [106.07327, 970145.0], [107.04917, 615623.0], [115.05426, 16783564.0], [116.06207, 5539473.0], [117.06987, 19592694.0], [118.07322, 2317303.0], [119.08556, 2206892.0], [121.06479, 12931898.0], [122.06815, 995290.0], [131.04919, 2400102.0], [132.05699, 1659959.0], [133.06482, 5294918.0], [134.06818, 536167.0], [147.08041, 34163156.0], [148.08815, 30406186.0], [149.09154, 3059958.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O2", "inchikey": "SESFRYSPDFLNCH-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04644": "Theoretical m/z 90.046401, Mass diff 0 (0.44 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False", "91.05422": "Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "95.04915": "Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03348": "Theoretical m/z 105.033489, Mass diff 0 (0.08 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "107.04908": "Theoretical m/z 107.049141, Mass diff 0 (-0.57 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "165.06976": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "166.07762": "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10", "167.08539": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "193.06464": "Theoretical m/z 193.06534, Mass diff 0 (0 ppm), Formula C14H9O", "194.07245": "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O", "212.08305": "Theoretical m/z 212.083176, Mass diff 0 (0.6 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2, Annotation [C14H12O2]+, Rule of HR False"}, "num_peaks": "20", "compound_name": "Benzyl benzoate", "retention_time": null, "retention_index": 1776.6, "precursor_mz": 212.08305, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03856, 10000285.0], [78.04195, 938126.0], [79.04164, 2090052.0], [89.03857, 2938165.0], [90.04644, 1635453.0], [91.05422, 16525084.0], [92.05756, 922203.0], [95.04915, 419370.0], [105.03348, 32539244.0], [106.0368, 2441540.0], [107.04908, 758367.0], [152.06194, 609541.0], [165.06976, 1762550.0], [166.07762, 724468.0], [167.08539, 6933510.0], [168.08878, 1500957.0], [193.06464, 407508.0], [194.07245, 13609259.0], [195.07578, 1930031.0], [212.08305, 2081700.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H14O2", "inchikey": "NGHOLYJTSCBCGC-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03078": "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04647": "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "95.04915": "Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "102.04642": "Theoretical m/z 102.046401, Mass diff 0 (0.19 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False", "103.05421": "Theoretical m/z 103.054226, Mass diff 0 (0.15 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True", "104.06203": "Theoretical m/z 104.062051, Mass diff 0 (0.2 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False", "105.0335": "Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O", "107.04915": "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06204": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "131.04913": "Theoretical m/z 131.049137, Mass diff 0 (0.05 ppm), SMILES *C(=O)C=CC=1C=CC=CC1, Annotation [C9H8O-H]+, Rule of HR True", "147.04399": "Theoretical m/z 147.044056, Mass diff 0 (0.45 ppm), SMILES *OC(=O)C=CC=1C=CC=CC1, Annotation [C9H8O2-H]+, Rule of HR True", "160.05183": "Theoretical m/z 160.051886, Mass diff 0 (0.35 ppm), SMILES *COC(=O)C=CC=1C=CC=CC1, Annotation [C10H10O2-2H]+, Rule of HR False", "165.06979": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "178.07758": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08543": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "191.0854": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "193.10103": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "203.08542": "Theoretical m/z 203.086075, Mass diff 0 (0 ppm), Formula C16H11", "219.08034": "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O", "238.0988": "Theoretical m/z 238.098832, Mass diff 0 (0.13 ppm), SMILES O=C(OCC=1C=CC=CC1)C=CC=2C=CC=CC2, Annotation [C16H14O2]+, Rule of HR False"}, "num_peaks": "36", "compound_name": "Benzyl cinnamate", "retention_time": null, "retention_index": 2110.2, "precursor_mz": 238.0988, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.0151, 147036.0], [75.02296, 167708.0], [76.03078, 297841.0], [77.03857, 2943062.0], [78.04642, 562842.0], [79.04166, 827043.0], [89.03859, 983624.0], [90.04647, 350018.0], [91.05424, 10131678.0], [92.05758, 839010.0], [95.04915, 431995.0], [102.04642, 1041195.0], [103.05421, 6881438.0], [104.06203, 1560308.0], [105.0335, 515675.0], [107.04915, 170712.0], [115.05421, 4029798.0], [116.06204, 904284.0], [131.04913, 9143830.0], [132.05247, 997663.0], [147.04399, 743450.0], [160.05183, 169554.0], [165.06979, 356040.0], [178.07758, 2609704.0], [179.08543, 931411.0], [180.08878, 119307.0], [191.0854, 1697811.0], [192.09318, 11527729.0], [193.09659, 1621159.0], [193.10103, 6871272.0], [194.10431, 950942.0], [203.08542, 140059.0], [219.08034, 688993.0], [220.08832, 759191.0], [221.09137, 139322.0], [238.0988, 312402.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O3", "inchikey": "ZCTQGTTXIYCGGC-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "121.02838": "Theoretical m/z 121.028408, Mass diff 0 (0.23 ppm), SMILES *C(=O)C=1C=CC=CC1O, Annotation [C7H6O2-H]+, Rule of HR True", "210.06744": "Theoretical m/z 210.067526, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1C(=O)OCC=2C=CC=CC2, Annotation [C14H12O2-2H]+, Rule of HR False", "228.07799": "Theoretical m/z 228.078095, Mass diff 0 (0.46 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2O, Annotation [C14H12O3]+, Rule of HR False"}, "num_peaks": "8", "compound_name": "Benzyl salicylate", "retention_time": null, "retention_index": 1882.4, "precursor_mz": 228.07799, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03857, 431016.0], [79.04166, 501621.0], [89.03862, 913237.0], [91.05424, 42685428.0], [92.0575, 3918150.0], [121.02838, 991416.0], [210.06744, 947880.0], [228.07799, 1116280.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H16O", "inchikey": "DSSYKIVIOFKYAU-UHFFFAOYSA-N", "smiles": "CC1(C2CCC1(C(=O)C2)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.0386": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "80.06204": "Theoretical m/z 80.062052, Mass diff 0 (0.15 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-6H]+, Rule of HR False", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08552": "Theoretical m/z 83.085527, Mass diff 0 (0.08 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085527, Mass diff 0 (0.07 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06988": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08556": "Theoretical m/z 107.085525, Mass diff 0 (0.33 ppm), SMILES *CC1CCC(*)(*)C1(C)C, Annotation [C8H16-5H]+, Rule of HR True", "108.09333": "Theoretical m/z 108.09335, Mass diff 0 (0.18 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10117": "Theoretical m/z 109.101175, Mass diff 0 (0.04 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True", "137.09607": "Theoretical m/z 137.096088, Mass diff 0 (0.13 ppm), SMILES *C12C(=O)CC(CC1)C2(C)C, Annotation [C9H14O-H]+, Rule of HR True", "152.11949": "Theoretical m/z 152.119569, Mass diff 0 (0.52 ppm), SMILES O=C1CC2CCC1(C)C2(C)C, Annotation [C10H16O]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Camphor", "retention_time": null, "retention_index": 1156.5, "precursor_mz": 152.11949, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.0386, 1926555.0], [78.03387, 466982.0], [79.04166, 5408103.0], [80.06204, 3028398.0], [81.06988, 15651765.0], [82.07323, 1458468.0], [83.08552, 1332498.0], [91.05426, 3096632.0], [92.05765, 318273.0], [93.06992, 9042472.0], [94.07329, 766166.0], [95.08552, 31268822.0], [96.08886, 2387253.0], [105.06988, 323777.0], [107.08556, 350302.0], [108.09333, 14261850.0], [109.10117, 6993814.0], [110.10899, 1180636.0], [137.09607, 1382040.0], [152.11949, 2934847.0], [153.12285, 328381.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H18O", "inchikey": "WEEGYLXZBRQIMU-UHFFFAOYSA-N", "smiles": "CC1(C2CCC(O1)(CC2)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.04917": "Theoretical m/z 71.04969, Mass diff 0 (0 ppm), Formula C4H7O", "77.03862": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08554": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "84.09339": "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06207": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06993": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-3H]+, Rule of HR True", "96.09336": "Theoretical m/z 96.093352, Mass diff 0 (0.09 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-2H]+, Rule of HR False", "97.06484": "Theoretical m/z 97.064789, Mass diff 0 (0.53 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07774": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.08556": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.09336": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "110.07263": "Theoretical m/z 110.072613, Mass diff 0 (0.15 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-4H]+, Rule of HR False", "111.08046": "Theoretical m/z 111.080438, Mass diff 0 (0.2 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-3H]+, Rule of HR True", "121.10119": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "125.09611": "Theoretical m/z 125.096094, Mass diff 0 (0.13 ppm), SMILES *C1CCC(*)(OC1(C)C)C, Annotation [C8H16O-3H]+, Rule of HR True", "139.11172": "Theoretical m/z 139.111744, Mass diff 0 (0.17 ppm), SMILES *C1(OC2(C)CCC1CC2)C, Annotation [C9H16O-H]+, Rule of HR True", "154.13515": "Theoretical m/z 154.135212, Mass diff 0 (0.4 ppm), SMILES *C(OC1(C)CC[CH]CC1)(C)C, Annotation [C10H19O-H]+, Rule of HR True"}, "num_peaks": "33", "compound_name": "Eucalyptol", "retention_time": null, "retention_index": 1037.8, "precursor_mz": 154.13515, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07324, 365567.0], [71.04917, 1280764.0], [77.03862, 1679679.0], [79.04168, 5654658.0], [80.04501, 735426.0], [81.0699, 8028437.0], [82.07326, 383786.0], [83.08554, 1555164.0], [84.09339, 3649017.0], [91.05428, 2422047.0], [92.06207, 452486.0], [93.06993, 14282294.0], [94.07328, 1776853.0], [95.08556, 2588909.0], [96.09336, 2115295.0], [97.06484, 181761.0], [105.06992, 293375.0], [106.07774, 213256.0], [107.08556, 1504362.0], [108.09336, 4438212.0], [109.09676, 621510.0], [110.07263, 259139.0], [111.08046, 5753359.0], [112.08381, 354631.0], [121.10119, 1493782.0], [125.09611, 4671456.0], [126.09946, 437970.0], [136.1247, 1488295.0], [137.12805, 154333.0], [139.11172, 11739227.0], [140.11508, 1226432.0], [154.13515, 1779026.0], [155.13838, 186376.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H6O2", "inchikey": "ZYGHJZDHTFUPRJ-UHFFFAOYSA-N", "smiles": "C1=CC=C2C(=C1)C=CC(=O)O2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01514": "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C=1C=CC=CC1*, Annotation [C6H6-4H]+, Rule of HR False", "86.01514": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "89.0386": "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-3H]+, Rule of HR True", "90.04643": "Theoretical m/z 90.046401, Mass diff 0 (0.33 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-2H]+, Rule of HR False", "92.0257": "Theoretical m/z 92.025664, Mass diff 0 (0.39 ppm), SMILES *OC=1C=CC=CC1*, Annotation [C6H6O-2H]+, Rule of HR False", "118.04131": "Theoretical m/z 118.041319, Mass diff 0 (0.08 ppm), SMILES *OC=1C=CC=CC1C=C*, Annotation [C8H8O-2H]+, Rule of HR False", "146.03621": "Theoretical m/z 146.036225, Mass diff 0 (0.1 ppm), SMILES O=C1OC=2C=CC=CC2C=C1, Annotation [C9H6O2]+, Rule of HR False"}, "num_peaks": "10", "compound_name": "Coumarin", "retention_time": null, "retention_index": 1446.8, "precursor_mz": 146.03621, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01514, 418610.0], [86.01514, 465083.0], [89.0386, 15246661.0], [90.04643, 10795154.0], [91.0498, 770538.0], [92.0257, 437894.0], [118.04131, 31307230.0], [119.04467, 2651082.0], [146.03621, 18322200.0], [147.03954, 1831139.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H16", "inchikey": "XMGQYMWWDOXHJM-UHFFFAOYSA-N", "smiles": "CC1=CCC(CC1)C(=C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03864": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.0543": "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-5H]+, Rule of HR True", "92.06211": "Theoretical m/z 92.062054, Mass diff 0 (0.61 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-4H]+, Rule of HR False", "93.06995": "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-3H]+, Rule of HR True", "94.07774": "Theoretical m/z 94.077704, Mass diff 0 (0.38 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-2H]+, Rule of HR False", "95.08557": "Theoretical m/z 95.085529, Mass diff 0 (0.43 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-H]+, Rule of HR True", "103.0543": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06997": "Theoretical m/z 105.069879, Mass diff 0 (0.87 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-3H]+, Rule of HR True", "106.07778": "Theoretical m/z 106.077704, Mass diff 0 (0.72 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-2H]+, Rule of HR False", "107.08558": "Theoretical m/z 107.085529, Mass diff 0 (0.48 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-H]+, Rule of HR True", "108.09338": "Theoretical m/z 108.093354, Mass diff 0 (0.24 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12]+, Rule of HR False", "115.05427": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10121": "Theoretical m/z 121.101177, Mass diff 0 (0.27 ppm), SMILES *C1=CCC(C(=C)C)CC1, Annotation [C9H14-H]+, Rule of HR True", "136.1247": "Theoretical m/z 136.12465, Mass diff 0 (0.37 ppm), SMILES C=C(C)C1CC=C(C)CC1, Annotation [C10H16]+, Rule of HR False"}, "num_peaks": "24", "compound_name": "Limonene", "retention_time": null, "retention_index": 1032.9, "precursor_mz": 136.1247, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03864, 8246790.0], [78.03393, 1764476.0], [79.0417, 18816324.0], [80.04501, 3673388.0], [81.06992, 2135769.0], [83.04918, 311014.0], [89.03862, 295801.0], [91.0543, 17995308.0], [92.06211, 10077935.0], [93.06995, 25567012.0], [94.07774, 13565374.0], [95.08557, 3666852.0], [97.06487, 2255899.0], [103.0543, 713222.0], [105.06997, 3084284.0], [106.07778, 541803.0], [107.08558, 5924092.0], [108.09338, 1115256.0], [111.0805, 678866.0], [115.05427, 507842.0], [119.08559, 537875.0], [121.10121, 6260196.0], [122.10454, 589702.0], [136.1247, 710005.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "JRJBVWJSTHECJK-LUAWRHEFSA-N", "smiles": "CC1=CCCC(C1/C=C(/C)\\C(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05421": "Theoretical m/z 79.054229, Mass diff 0 (0.24 ppm), SMILES *CCC=C(C)C(*)*, Annotation [C6H12-5H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-5H]+, Rule of HR True", "93.06989": "Theoretical m/z 93.069879, Mass diff 0 (0.12 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-3H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "103.0542": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06989": "Theoretical m/z 105.069877, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(=CC*)C)C, Annotation [C8H14-5H]+, Rule of HR True", "106.0777": "Theoretical m/z 106.077702, Mass diff 0 (0.02 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-4H]+, Rule of HR False", "107.08549": "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-3H]+, Rule of HR True", "109.06477": "Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=CC(*)C(*)(*)C)C(=O)C, Annotation [C7H12O-3H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06982": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.0855": "Theoretical m/z 119.085525, Mass diff 0 (0.21 ppm), SMILES *C(=CC(*)C(=CCC*)C)C, Annotation [C9H16-5H]+, Rule of HR True", "121.10114": "Theoretical m/z 121.101175, Mass diff 0 (0.29 ppm), SMILES *C1=CCCC(C)(C)C1C(*)*, Annotation [C9H16-3H]+, Rule of HR True", "122.07256": "Theoretical m/z 122.072613, Mass diff 0 (0.43 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-4H]+, Rule of HR False", "123.08036": "Theoretical m/z 123.080438, Mass diff 0 (0.63 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-3H]+, Rule of HR True", "131.08553": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.10115": "Theoretical m/z 133.10118, Mass diff 0 (0.23 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-5H]+, Rule of HR True", "134.10899": "Theoretical m/z 134.109005, Mass diff 0 (0.11 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-4H]+, Rule of HR False", "135.08035": "Theoretical m/z 135.080438, Mass diff 0 (0.65 ppm), SMILES *C=C(C)C(*)C=C(C(=O)C)C, Annotation [C9H14O-3H]+, Rule of HR True", "145.10101": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "149.09598": "Theoretical m/z 149.096094, Mass diff 0 (0.76 ppm), SMILES *CC=C(C)C(*)C=C(C(=O)C)C, Annotation [C10H16O-3H]+, Rule of HR True", "163.14796": "Theoretical m/z 163.148121, Mass diff 0 (0.98 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C, Annotation [C12H20-H]+, Rule of HR True", "191.14285": "Theoretical m/z 191.143039, Mass diff 0 (0.99 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True", "206.1664": "Theoretical m/z 206.16652, Mass diff 0 (0.58 ppm), SMILES O=C(C(=CC1C(=CCCC1(C)C)C)C)C, Annotation [C14H22O]+, Rule of HR False"}, "num_peaks": "32", "compound_name": "Isomethyl-alpha-ionone", "retention_time": null, "retention_index": 1479.9, "precursor_mz": 206.1664, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03857, 3850046.0], [78.03384, 729946.0], [79.05421, 8470674.0], [81.06988, 868735.0], [91.05421, 19043572.0], [92.05756, 1536483.0], [93.06989, 3205402.0], [95.04913, 1839285.0], [103.0542, 810065.0], [105.06989, 8443182.0], [106.0777, 2014082.0], [107.08549, 30161004.0], [108.08884, 2350779.0], [109.06477, 2749734.0], [115.05418, 1704676.0], [117.06982, 1817285.0], [119.0855, 1911833.0], [121.10114, 1447780.0], [122.07256, 721029.0], [123.08036, 8940262.0], [131.08553, 618276.0], [133.10115, 785071.0], [134.10899, 906243.0], [135.08035, 59527064.0], [136.08371, 4431570.0], [145.10101, 598275.0], [149.09598, 2037649.0], [150.10378, 11015068.0], [151.10713, 1217273.0], [163.14796, 1078953.0], [191.14285, 5548008.0], [206.1664, 989715.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "NSSHGPBKKVJJMM-PKNBQFBNSA-N", "smiles": "CC1=C(C(CCC1)(C)C)/C=C(\\C)/C(=O)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03864": "Theoretical m/z 77.038573, Mass diff 0 (0.87 ppm), SMILES *C(C=C(*)C)=C(*)C, Annotation [C6H10-5H]+, Rule of HR True", "91.0543": "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-5H]+, Rule of HR True", "93.06995": "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-3H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085529, Mass diff 0 (0.33 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-H]+, Rule of HR True", "105.06995": "Theoretical m/z 105.069877, Mass diff 0 (0.7 ppm), SMILES *C(C=C(*)C)=C(C)CC*, Annotation [C8H14-5H]+, Rule of HR True", "107.08557": "Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C1=C(*)C(C)(C)CCC1, Annotation [C8H14-3H]+, Rule of HR True", "109.06485": "Theoretical m/z 109.064792, Mass diff 0 (0.53 ppm), SMILES *C(C=C(*)C(=O)C)=C(*)C, Annotation [C7H10O-H]+, Rule of HR True", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06991": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08557": "Theoretical m/z 119.085525, Mass diff 0 (0.38 ppm), SMILES *C(C=C(*)C)=C(C)CCC*, Annotation [C9H16-5H]+, Rule of HR True", "121.06481": "Theoretical m/z 121.06479, Mass diff 0 (0.16 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.08044": "Theoretical m/z 123.08044, Mass diff 0 (0 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-H]+, Rule of HR True", "131.0856": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.10123": "Theoretical m/z 133.10118, Mass diff 0 (0.37 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C, Annotation [C10H18-5H]+, Rule of HR True", "135.08048": "Theoretical m/z 135.080438, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-3H]+, Rule of HR True", "136.08829": "Theoretical m/z 136.088263, Mass diff 0 (0.2 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-2H]+, Rule of HR False", "137.09613": "Theoretical m/z 137.096088, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-H]+, Rule of HR True", "145.10117": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.11678": "Theoretical m/z 147.11683, Mass diff 0 (0.34 ppm), SMILES *C(*)=CC1=C(C)CCCC1(C)C, Annotation [C11H18-3H]+, Rule of HR True", "149.09608": "Theoretical m/z 149.096094, Mass diff 0 (0.09 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CC*, Annotation [C10H16O-3H]+, Rule of HR True", "161.0961": "Theoretical m/z 161.096099, Mass diff 0 (0.01 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C(=O)C, Annotation [C11H18O-5H]+, Rule of HR True", "163.11172": "Theoretical m/z 163.111749, Mass diff 0 (0.18 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CCC*, Annotation [C11H18O-3H]+, Rule of HR True", "173.1324": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.11171": "Theoretical m/z 175.111749, Mass diff 0 (0.22 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-3H]+, Rule of HR True", "176.11955": "Theoretical m/z 176.119574, Mass diff 0 (0.14 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-2H]+, Rule of HR False", "191.14296": "Theoretical m/z 191.143039, Mass diff 0 (0.42 ppm), SMILES *C(=CC1=C(C)CCCC1(C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True"}, "num_peaks": "31", "compound_name": "delta-Iraldeine", "retention_time": null, "retention_index": 1500.3, "precursor_mz": 205.15871, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03864, 123835.0], [79.04169, 106416.0], [91.0543, 364610.0], [93.06995, 126107.0], [95.08556, 143747.0], [105.06995, 286002.0], [107.08557, 148811.0], [109.06485, 99709.0], [115.05428, 93536.0], [117.06991, 80321.0], [119.08557, 115312.0], [121.06481, 173327.0], [123.08044, 176860.0], [128.0495, 42038.0], [131.0856, 89075.0], [133.10123, 77309.0], [135.08048, 193165.0], [136.08829, 172110.0], [137.09613, 46582.0], [145.10117, 50225.0], [147.11678, 44906.0], [149.09608, 272842.0], [150.10384, 53626.0], [161.0961, 207088.0], [163.11172, 109517.0], [173.1324, 66078.0], [175.11171, 119212.0], [176.11955, 472533.0], [177.12292, 67456.0], [191.14296, 4151788.0], [192.14627, 540478.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H10O2", "inchikey": "ZMQAAUBTXCXRIC-UHFFFAOYSA-N", "smiles": "C=CCC1=CC2=C(C=C1)OCO2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01514": "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02299": "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "76.0308": "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "89.0386": "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-3H]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-H]+, Rule of HR True", "95.04919": "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "102.04645": "Theoretical m/z 102.046398, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False", "103.05426": "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-H]+, Rule of HR True", "106.04137": "Theoretical m/z 106.041319, Mass diff 0 (0.48 ppm), SMILES *OC1=CC(=CC=C1*)C*, Annotation [C7H8O-2H]+, Rule of HR False", "115.05426": "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-3H]+, Rule of HR True", "116.06204": "Theoretical m/z 116.062048, Mass diff 0 (0.07 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-2H]+, Rule of HR False", "117.06986": "Theoretical m/z 117.069873, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-H]+, Rule of HR True", "119.04919": "Theoretical m/z 119.049142, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1OC*)C*, Annotation [C8H10O-3H]+, Rule of HR True", "131.04918": "Theoretical m/z 131.049142, Mass diff 0 (0.29 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-3H]+, Rule of HR True", "132.05696": "Theoretical m/z 132.056967, Mass diff 0 (0.05 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-2H]+, Rule of HR False", "134.03615": "Theoretical m/z 134.036231, Mass diff 0 (0.6 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-2H]+, Rule of HR False", "135.04404": "Theoretical m/z 135.044056, Mass diff 0 (0.12 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-H]+, Rule of HR True", "161.05968": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", "162.06741": "Theoretical m/z 162.067536, Mass diff 0 (0.78 ppm), SMILES O1C2=CC=C(C=C2OC1)CC=C, Annotation [C10H10O2]+, Rule of HR False"}, "num_peaks": "28", "compound_name": "Safrole", "retention_time": null, "retention_index": 1296.0, "precursor_mz": 162.06741, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01514, 526102.0], [75.02299, 308879.0], [76.0308, 989723.0], [77.0386, 9158841.0], [78.04645, 8154514.0], [89.0386, 903145.0], [91.05428, 2724468.0], [92.05759, 409742.0], [95.04919, 934322.0], [102.04645, 2343094.0], [103.05426, 14206886.0], [104.06206, 14034967.0], [105.06993, 3057557.0], [106.04137, 358306.0], [115.05426, 1486698.0], [116.06204, 295222.0], [117.06986, 283841.0], [119.04919, 735005.0], [122.06817, 322976.0], [131.04918, 20943296.0], [132.05696, 11329593.0], [133.06035, 1845920.0], [134.03615, 433967.0], [135.04404, 9596707.0], [136.04739, 664289.0], [161.05968, 9970785.0], [162.06741, 28190808.0], [163.07077, 3067274.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "MIZGSAALSYARKU-UHFFFAOYSA-N", "smiles": "CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"70.07769": "Theoretical m/z 70.077704, Mass diff 0 (0.2 ppm), SMILES CCC(C)C, Annotation [C5H12-2H]+, Rule of HR False", "77.03856": "Theoretical m/z 77.038579, Mass diff 0 (0.24 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True", "78.04641": "Theoretical m/z 78.046404, Mass diff 0 (0.08 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-6H]+, Rule of HR False", "79.05422": "Theoretical m/z 79.054229, Mass diff 0 (0.11 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-5H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08551": "Theoretical m/z 83.085529, Mass diff 0 (0.23 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.09337": "Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12]+, Rule of HR False", "85.10115": "Theoretical m/z 85.101179, Mass diff 0 (0.34 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12+H]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054227, Mass diff 0 (0.18 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-7H]+, Rule of HR True", "92.06203": "Theoretical m/z 92.062052, Mass diff 0 (0.24 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.06989": "Theoretical m/z 93.069877, Mass diff 0 (0.14 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04132": "Theoretical m/z 94.041313, Mass diff 0 (0.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "95.08551": "Theoretical m/z 95.085525, Mass diff 0 (0.15 ppm), SMILES CC(C)CC(C)C, Annotation [C7H16-5H]+, Rule of HR True", "103.05418": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06202": "Theoretical m/z 104.06205, Mass diff 0 (0.28 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-8H]+, Rule of HR False", "105.06986": "Theoretical m/z 105.069875, Mass diff 0 (0.14 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-7H]+, Rule of HR True", "107.08548": "Theoretical m/z 107.085525, Mass diff 0 (0.42 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-5H]+, Rule of HR True", "109.10114": "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06197": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08548": "Theoretical m/z 119.085525, Mass diff 0 (0.37 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-5H]+, Rule of HR True", "121.06472": "Theoretical m/z 121.06479, Mass diff 0 (0.58 ppm), SMILES O=C1C=C(CC)CCC1, Annotation [C8H12O-3H]+, Rule of HR True", "121.10109": "Theoretical m/z 121.101175, Mass diff 0 (0.7 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-3H]+, Rule of HR True", "123.11676": "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-H]+, Rule of HR True", "128.06195": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06979": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08548": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.1011": "Theoretical m/z 133.10118, Mass diff 0 (0.6 ppm), SMILES C1=C(C)C(C)(C)CC1(C)C, Annotation [C10H18-5H]+, Rule of HR True", "135.08037": "Theoretical m/z 135.080438, Mass diff 0 (0.5 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-3H]+, Rule of HR True", "136.0881": "Theoretical m/z 136.088263, Mass diff 0 (1.2 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-2H]+, Rule of HR False", "143.08545": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.10106": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.08032": "Theoretical m/z 147.080443, Mass diff 0 (0.84 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-5H]+, Rule of HR True", "147.11671": "Theoretical m/z 147.11682, Mass diff 0 (0.75 ppm), SMILES C1=C(CC)C(C)(C)CC1(C)C, Annotation [C11H20-5H]+, Rule of HR True", "149.09595": "Theoretical m/z 149.096094, Mass diff 0 (0.96 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-3H]+, Rule of HR True", "158.10886": "Theoretical m/z 158.10955, Mass diff 0 (0 ppm), Formula C12H14", "159.11668": "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15", "161.09596": "Theoretical m/z 161.096099, Mass diff 0 (0.86 ppm), SMILES O=CC1=C(C)C(C)(C)CC1(C)C, Annotation [C11H18O-5H]+, Rule of HR True", "163.11159": "Theoretical m/z 163.111749, Mass diff 0 (0.97 ppm), SMILES O=C1C=C(CCC1)C(C)(C)CC, Annotation [C11H18O-3H]+, Rule of HR True", "165.06966": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "173.13232": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.11157": "Theoretical m/z 175.111749, Mass diff 0 (1.02 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)CC2C, Annotation [C12H18O-3H]+, Rule of HR True", "176.11932": "Theoretical m/z 176.119564, Mass diff 0 (1.39 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-4H]+, Rule of HR False", "177.12717": "Theoretical m/z 177.127389, Mass diff 0 (1.24 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-3H]+, Rule of HR True", "188.15579": "Theoretical m/z 188.156501, Mass diff 0 (0 ppm), Formula C14H20", "191.14282": "Theoretical m/z 191.143045, Mass diff 0 (1.18 ppm), SMILES O=CC1=C(CC)C(C)(C)C(C)C1(C)C, Annotation [C13H22O-3H]+, Rule of HR True", "206.16634": "Theoretical m/z 206.16652, Mass diff 0 (0.87 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)C(C)C2(C)C, Annotation [C14H22O]+, Rule of HR False"}, "num_peaks": "65", "compound_name": "Cashmeran", "retention_time": null, "retention_index": 1493.7, "precursor_mz": 206.16634, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07769, 170150.0], [77.03856, 1814540.0], [78.04641, 413217.0], [79.05422, 2463108.0], [80.05756, 249871.0], [81.06988, 663347.0], [83.08551, 238097.0], [84.09337, 225824.0], [85.10115, 161900.0], [91.05421, 7705850.0], [92.06203, 1968605.0], [93.06989, 2507284.0], [94.04132, 326314.0], [95.04913, 199492.0], [95.08551, 937654.0], [103.05418, 669563.0], [104.06202, 179308.0], [105.06986, 3613553.0], [106.0732, 378333.0], [107.08548, 6483648.0], [108.08884, 651942.0], [109.10114, 393313.0], [115.05418, 1158181.0], [116.06197, 294714.0], [117.06979, 1187358.0], [118.07759, 164341.0], [119.08548, 3174180.0], [120.08889, 528152.0], [121.06472, 409900.0], [121.10109, 6190964.0], [122.10445, 722073.0], [123.11676, 721114.0], [128.06195, 428537.0], [129.06979, 475669.0], [131.08548, 1541663.0], [132.08893, 221793.0], [133.1011, 2382331.0], [134.1044, 390642.0], [135.08037, 4377674.0], [136.0881, 605487.0], [143.08545, 340766.0], [145.10106, 1379968.0], [146.10443, 204896.0], [147.08032, 610711.0], [147.11671, 1546571.0], [148.12001, 258105.0], [149.09595, 2865356.0], [150.09921, 564037.0], [158.10886, 369370.0], [159.11668, 452141.0], [161.09596, 778786.0], [163.11159, 11112222.0], [164.11935, 2366166.0], [165.06966, 168622.0], [173.13232, 3378604.0], [174.13567, 474777.0], [175.11157, 288224.0], [176.11932, 621004.0], [177.12717, 1444692.0], [178.13046, 248007.0], [188.15579, 251143.0], [191.14282, 15899966.0], [192.14613, 2258648.0], [206.16634, 8855552.0], [207.16969, 1397502.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H24O", "inchikey": "IKTHMQYJOWTSJO-UHFFFAOYSA-N", "smiles": "CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03825": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "89.0382": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "105.06944": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.0537": "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7", "116.06147": "Theoretical m/z 116.0626, Mass diff 0.001 (0 ppm), Formula C9H8", "117.06932": "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9", "127.05358": "Theoretical m/z 127.054775, Mass diff 0.001 (0 ppm), Formula C10H7", "128.06143": "Theoretical m/z 128.062044, Mass diff 0.001 (4.8 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False", "129.06923": "Theoretical m/z 129.069869, Mass diff 0.001 (4.95 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True", "131.08493": "Theoretical m/z 131.085519, Mass diff 0.001 (4.49 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True", "139.05356": "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7", "141.06921": "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9", "143.08485": "Theoretical m/z 143.085519, Mass diff 0.001 (4.68 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-3H]+, Rule of HR True", "145.10048": "Theoretical m/z 145.101169, Mass diff 0.001 (4.75 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-H]+, Rule of HR True", "153.06911": "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9", "155.08473": "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11", "165.06906": "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9", "169.10028": "Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13", "171.11597": "Theoretical m/z 171.11682, Mass diff 0.001 (4.97 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)C)C(C)C, Annotation [C13H20-5H]+, Rule of HR True", "183.07951": "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O", "229.15759": "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C, Annotation [C16H22O-H]+, Rule of HR True", "244.181": "Theoretical m/z 244.18216, Mass diff 0.001 (4.75 ppm), SMILES O=C(C=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C)C, Annotation [C17H24O]+, Rule of HR False"}, "num_peaks": "42", "compound_name": "Celestolide", "retention_time": null, "retention_index": 1696.1, "precursor_mz": 244.181, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03825, 487857.0], [89.0382, 408829.0], [92.04346, 2593039.0], [93.05132, 721312.0], [105.06944, 463424.0], [115.0537, 2575111.0], [116.06147, 573321.0], [117.06932, 422612.0], [127.05358, 424168.0], [128.06143, 4033858.0], [129.06923, 2929392.0], [130.0771, 715921.0], [131.08493, 4207516.0], [132.08827, 369849.0], [139.05356, 404717.0], [141.06921, 2785824.0], [142.07701, 941978.0], [143.08485, 1608290.0], [145.10048, 1209648.0], [152.06128, 963460.0], [153.06911, 1078484.0], [154.07686, 546139.0], [155.08473, 1824512.0], [156.09254, 1000989.0], [157.10036, 733773.0], [159.11603, 558837.0], [165.06906, 672748.0], [169.10028, 444928.0], [171.11597, 1266821.0], [173.09522, 14969032.0], [174.09854, 1937450.0], [183.07951, 456970.0], [185.09515, 1292289.0], [186.09839, 403025.0], [187.14717, 1664976.0], [188.1185, 500689.0], [201.12636, 703110.0], [229.15759, 32605792.0], [230.16087, 5736290.0], [231.16425, 465113.0], [244.181, 14749756.0], [245.1843, 2726308.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H24O", "inchikey": "VDBHOHJWUDKDRW-UHFFFAOYSA-N", "smiles": "CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03824": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "85.1008": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "105.06943": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05372": "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7", "117.06934": "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9", "128.06145": "Theoretical m/z 128.062044, Mass diff 0.001 (4.64 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-6H]+, Rule of HR False", "129.06924": "Theoretical m/z 129.069869, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-5H]+, Rule of HR True", "131.08496": "Theoretical m/z 131.085519, Mass diff 0.001 (4.27 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-3H]+, Rule of HR True", "141.0692": "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9", "143.08487": "Theoretical m/z 143.086075, Mass diff 0.001 (0 ppm), Formula C11H11", "145.10046": "Theoretical m/z 145.101725, Mass diff 0.001 (0 ppm), Formula C11H13", "153.06911": "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9", "155.08473": "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11", "165.06908": "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9", "169.10034": "Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13", "173.09523": "Theoretical m/z 173.096094, Mass diff 0.001 (4.99 ppm), SMILES O=C(C1=CC=C(C=C1C)C(C)C)C, Annotation [C12H16O-3H]+, Rule of HR True", "183.07959": "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O", "185.13156": "Theoretical m/z 185.13247, Mass diff 0.001 (4.92 ppm), SMILES C1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C14H20-3H]+, Rule of HR True", "213.12642": "Theoretical m/z 213.127389, Mass diff 0.001 (4.55 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C15H20O-3H]+, Rule of HR True", "229.15759": "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C, Annotation [C16H22O-H]+, Rule of HR True", "244.18102": "Theoretical m/z 244.18216, Mass diff 0.001 (4.67 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C)C, Annotation [C17H24O]+, Rule of HR False"}, "num_peaks": "40", "compound_name": "Phantolide", "retention_time": null, "retention_index": 1737.4, "precursor_mz": 244.18102, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03824, 493780.0], [85.1008, 485174.0], [105.06943, 427565.0], [115.05372, 2553329.0], [116.05708, 461186.0], [117.06934, 467016.0], [128.06145, 3449773.0], [129.06924, 2017716.0], [130.07712, 442873.0], [131.08496, 2028725.0], [141.0692, 4002902.0], [142.07703, 2241288.0], [143.08487, 1778939.0], [145.10046, 4907542.0], [146.10382, 537103.0], [152.06128, 1044922.0], [153.06911, 1659380.0], [154.0769, 746722.0], [155.08473, 2249678.0], [156.09254, 2443185.0], [157.10037, 1574717.0], [159.11601, 942428.0], [165.06908, 507713.0], [169.10034, 646589.0], [170.10811, 1173260.0], [171.11592, 2856790.0], [172.11928, 467540.0], [173.09523, 2638499.0], [183.07959, 466453.0], [185.13156, 2708116.0], [186.13939, 1443984.0], [187.14716, 7484051.0], [188.1505, 1086975.0], [199.1107, 577317.0], [213.12642, 599437.0], [229.15759, 41551280.0], [230.16087, 7240607.0], [231.16425, 575325.0], [244.18102, 5408562.0], [245.18433, 1000284.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H28N2O3", "inchikey": "NWUWYYSKZYIQAE-WMCAAGNKSA-N", "smiles": "CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.08071": "Theoretical m/z 72.080772, Mass diff 0 (-0.87 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04637": "Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "91.0542": "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True", "98.05999": "Theoretical m/z 98.060037, Mass diff 0 (0.48 ppm), SMILES O=C(N)CC(C)C, Annotation [C5H11NO-3H]+, Rule of HR True", "102.04639": "Theoretical m/z 102.046398, Mass diff 0 (0.08 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-4H]+, Rule of HR False", "103.05418": "Theoretical m/z 103.054223, Mass diff 0 (0.42 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-3H]+, Rule of HR True", "104.062": "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-2H]+, Rule of HR False", "105.06986": "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-H]+, Rule of HR True", "114.12772": "Theoretical m/z 114.128275, Mass diff 0 (0 ppm), Formula C7H16N", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "115.08656": "Theoretical m/z 115.086589, Mass diff 0 (0.26 ppm), SMILES O=C(N)C(N)C(C)C, Annotation [C5H12N2O-H]+, Rule of HR True", "116.07054": "Theoretical m/z 116.070606, Mass diff 0 (0.57 ppm), SMILES O=C(OC(C)C)NC, Annotation [C5H11NO2-H]+, Rule of HR True", "117.06978": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08544": "Theoretical m/z 119.085529, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1C)CC, Annotation [C9H12-H]+, Rule of HR True", "120.08067": "Theoretical m/z 120.080776, Mass diff 0 (0.88 ppm), SMILES NCC1=CC=C(C=C1)C, Annotation [C8H11N-H]+, Rule of HR True", "133.0885": "Theoretical m/z 133.088599, Mass diff 0 (0.74 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-2H]+, Rule of HR False", "134.09628": "Theoretical m/z 134.096424, Mass diff 0 (1.07 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-H]+, Rule of HR True", "143.08145": "Theoretical m/z 143.081501, Mass diff 0 (0.35 ppm), SMILES O=CNC(C(=O)N)C(C)C, Annotation [C6H12N2O2-H]+, Rule of HR True", "144.06541": "Theoretical m/z 144.065525, Mass diff 0 (0.8 ppm), SMILES O=CCNC(=O)OC(C)C, Annotation [C6H11NO3-H]+, Rule of HR True", "146.05992": "Theoretical m/z 146.060037, Mass diff 0 (0.8 ppm), SMILES O=CNCC1=CC=C(C=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True", "158.11748": "Theoretical m/z 158.117557, Mass diff 0 (0.49 ppm), SMILES O=C(OC(C)C)NCC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True", "160.07556": "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO", "174.09129": "Theoretical m/z 174.091333, Mass diff 0 (0.25 ppm), SMILES O=C(NC(C1=CC=C(C=C1)C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True", "202.12248": "Theoretical m/z 202.122644, Mass diff 0 (0.81 ppm), SMILES O=C(NCC1=CC=C(C=C1)C)CC(C)C, Annotation [C13H19NO-3H]+, Rule of HR True"}, "num_peaks": "32", "compound_name": "Iprovalicarb isomer 2", "retention_time": null, "retention_index": 2205.1, "precursor_mz": 320.98029, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.08071, 11868869.0], [77.03853, 1384129.0], [78.04637, 624744.0], [91.0542, 11784661.0], [92.05756, 1162426.0], [93.06988, 2126123.0], [98.05999, 22769174.0], [99.06335, 1399915.0], [102.04639, 635115.0], [103.05418, 957635.0], [104.062, 932450.0], [105.06986, 634005.0], [114.12772, 1442795.0], [115.05423, 4802169.0], [115.08656, 682317.0], [116.07054, 51045976.0], [117.06978, 12261972.0], [118.065, 4640996.0], [119.08544, 27047296.0], [120.08067, 7064958.0], [133.0885, 693784.0], [134.09628, 52546120.0], [135.09959, 5411112.0], [143.08145, 1350994.0], [144.06541, 815234.0], [146.05992, 2377373.0], [158.11748, 5129462.0], [159.12079, 704241.0], [160.07556, 715896.0], [174.09129, 1568845.0], [202.12248, 1563146.0], [217.14607, 609247.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H13NO2", "inchikey": "VXPLXMJHHKHSOA-UHFFFAOYSA-N", "smiles": "CC(C)OC(=O)NC1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "91.04164": "Theoretical m/z 91.041647, Mass diff 0 (0.08 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "92.04947": "Theoretical m/z 92.049472, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True", "93.05727": "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "118.06502": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "120.08067": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "179.09396": "Theoretical m/z 179.094086, Mass diff 0 (0.71 ppm), SMILES O=C(OC(C)C)NC1=CC=CC=C1, Annotation [C10H13NO2]+, Rule of HR False"}, "num_peaks": "14", "compound_name": "Propham", "retention_time": null, "retention_index": 1428.8, "precursor_mz": 179.09396, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03853, 3191042.0], [91.04164, 3699709.0], [92.04947, 7294446.0], [93.05727, 74019688.0], [94.06057, 5254457.0], [103.05417, 871798.0], [118.06502, 1548241.0], [119.03653, 2632696.0], [120.08067, 20807214.0], [121.08402, 1775723.0], [137.04703, 45162664.0], [138.05034, 3788916.0], [179.09396, 20385250.0], [180.09726, 2280362.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO3", "inchikey": "ISRUGXGCCGIOQO-UHFFFAOYSA-N", "smiles": "CC(C)OC1=CC=CC=C1OC(=O)NC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"81.03347": "Theoretical m/z 81.03404, Mass diff 0 (0 ppm), Formula C5H5O", "109.0285": "Theoretical m/z 109.028408, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2-H]+, Rule of HR True", "110.03617": "Theoretical m/z 110.036233, Mass diff 0 (0.57 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2]+, Rule of HR False", "137.02325": "Theoretical m/z 137.023319, Mass diff 0 (0.5 ppm), SMILES O=COC1=CC=CC=C1(O), Annotation [C7H6O3-H]+, Rule of HR True", "152.08307": "Theoretical m/z 152.083176, Mass diff 0 (0.7 ppm), SMILES OC1=CC=CC=C1(OC(C)C), Annotation [C9H12O2]+, Rule of HR False"}, "num_peaks": "7", "compound_name": "Propoxur", "retention_time": null, "retention_index": 1588.6, "precursor_mz": 166.07762, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[81.03347, 8632450.0], [82.04128, 6604554.0], [109.0285, 3433710.0], [110.03617, 159188736.0], [111.03939, 10433191.0], [137.02325, 2063426.0], [152.08307, 18518418.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H18ClN3O4", "inchikey": "HZRSNVGNWUDEFX-UHFFFAOYSA-N", "smiles": "COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02292": "Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04639": "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "104.04942": "Theoretical m/z 104.049478, Mass diff 0 (0.56 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "110.99956": "Theoretical m/z 110.999607, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True", "132.0443": "Theoretical m/z 132.044397, Mass diff 0 (0.73 ppm), SMILES N=COCC=1C=CC=CC=1, Annotation [C8H9NO-3H]+, Rule of HR True", "139.00566": "Theoretical m/z 139.005746, Mass diff 0 (0.62 ppm), SMILES NNC1=CC=C(C=C1)Cl, Annotation [C6H7ClN2-3H]+, Rule of HR True", "164.0705": "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES O=C(OC)NC1=CC=CC=C1C, Annotation [C9H11NO2-H]+, Rule of HR True", "179.01315": "Theoretical m/z 179.013241, Mass diff 0 (0.51 ppm), SMILES OCC=CNC1=CC=C(C=C1)Cl, Annotation [C9H10ClNO-4H]+, Rule of HR False", "193.01633": "Theoretical m/z 193.016315, Mass diff 0 (0.08 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O-H]+, Rule of HR True", "194.02409": "Theoretical m/z 194.02414, Mass diff 0 (0.26 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O]+, Rule of HR False", "283.06314": "Theoretical m/z 283.063282, Mass diff 0 (0.5 ppm), SMILES N2=C(OCC=1C=CC=CC=1)C=CN2C3=CC=C(C=C3)Cl, Annotation [C16H13ClN2O-H]+, Rule of HR True", "325.06119": "Theoretical m/z 325.061255, Mass diff 0 (0.2 ppm), SMILES O=CNC1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl, Annotation [C17H14ClN3O2-2H]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyraclostrobin", "retention_time": null, "retention_index": 2964.2, "precursor_mz": 387.39896, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02292, 1941698.0], [77.03854, 4987618.0], [78.04639, 2294508.0], [104.04942, 8688712.0], [110.99956, 2409817.0], [132.0443, 121840808.0], [133.04761, 10962368.0], [139.00566, 4016833.0], [141.0027, 1310691.0], [164.0705, 29023748.0], [165.07382, 2566806.0], [179.01315, 2678780.0], [193.01633, 1553056.0], [194.02409, 2333844.0], [283.06314, 3281990.0], [325.06119, 2427058.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16ClNOS", "inchikey": "QHTQREMOGMZHJV-UHFFFAOYSA-N", "smiles": "CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.04432": "Theoretical m/z 72.044388, Mass diff 0 (-0.94 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True", "75.0229": "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "89.03851": "Theoretical m/z 89.038575, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True", "90.04636": "Theoretical m/z 90.046401, Mass diff 0 (0.45 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False", "98.9996": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "100.0756": "Theoretical m/z 100.075687, Mass diff 0 (0.87 ppm), SMILES O=CN(CC)CC, Annotation [C5H11NO-H]+, Rule of HR True", "118.03201": "Theoretical m/z 118.032108, Mass diff 0 (0.83 ppm), SMILES O=C(N(C)CC)S, Annotation [C4H9NOS-H]+, Rule of HR True", "121.01055": "Theoretical m/z 121.010644, Mass diff 0 (0.78 ppm), SMILES C1=CC=C(C=C1)CS, Annotation [C7H8S-3H]+, Rule of HR True", "125.01517": "Theoretical m/z 125.015255, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True", "128.10683": "Theoretical m/z 128.107539, Mass diff 0 (0 ppm), Formula C7H14NO", "132.04765": "Theoretical m/z 132.047763, Mass diff 0 (0.86 ppm), SMILES O=C(N(CC)CC)S, Annotation [C5H11NOS-H]+, Rule of HR True", "154.97153": "Theoretical m/z 154.972224, Mass diff 0 (0 ppm), Formula C7H4ClS", "156.98723": "Theoretical m/z 156.987323, Mass diff 0 (0.6 ppm), SMILES C=1C=C(C=CC=1CS)Cl, Annotation [C7H7ClS-H]+, Rule of HR True", "224.08353": "Theoretical m/z 224.084217, Mass diff 0 (0 ppm), Formula C12H15ClNO", "257.06329": "Theoretical m/z 257.063569, Mass diff 0 (1.08 ppm), SMILES O=C(N(CC)CC)SCC1=CC=C(C=C1)Cl, Annotation [C12H16ClNOS]+, Rule of HR False"}, "num_peaks": "27", "compound_name": "Thiobencarb", "retention_time": null, "retention_index": 1957.0, "precursor_mz": 257.06329, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.04432, 73205752.0], [73.04769, 3413076.0], [75.0229, 1266409.0], [77.03851, 1672189.0], [89.03851, 19931046.0], [90.04636, 3807648.0], [98.9996, 5474148.0], [100.0756, 123469712.0], [100.99657, 1714767.0], [101.07893, 6874236.0], [118.03201, 6661496.0], [119.03987, 3721500.0], [121.01055, 2928270.0], [125.01517, 52294492.0], [126.01849, 3946427.0], [127.01216, 16472240.0], [128.01553, 1312243.0], [128.10683, 1240688.0], [132.04765, 10170105.0], [154.97153, 2821956.0], [156.98723, 2067905.0], [224.08353, 10110482.0], [225.08673, 1490780.0], [226.08052, 3106454.0], [257.06329, 16551845.0], [258.0669, 2108335.0], [259.06039, 5927956.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2", "inchikey": "QBSJMKIUCUGGNG-UHFFFAOYSA-N", "smiles": "CC(C)C1=CC=CC=C1OC(=O)NC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03852": "Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "91.05419": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.062": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06985": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "103.05416": "Theoretical m/z 103.054223, Mass diff 0 (0.62 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True", "105.06984": "Theoretical m/z 105.069873, Mass diff 0 (0.32 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True", "107.04909": "Theoretical m/z 107.049141, Mass diff 0 (-0.48 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04918": "Theoretical m/z 119.049142, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-3H]+, Rule of HR True", "121.06469": "Theoretical m/z 121.064792, Mass diff 0 (0.84 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True", "136.08818": "Theoretical m/z 136.088273, Mass diff 0 (0.68 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O]+, Rule of HR False"}, "num_peaks": "14", "compound_name": "Isoprocarb", "retention_time": null, "retention_index": 1511.8, "precursor_mz": 162.06744, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03852, 9143531.0], [91.05419, 24827492.0], [92.062, 4600860.0], [93.06985, 17958384.0], [94.0732, 1529453.0], [103.05416, 8619170.0], [105.06984, 1514840.0], [107.04909, 3656625.0], [115.05416, 2657342.0], [119.04918, 1839874.0], [121.06469, 151073376.0], [122.06792, 12611880.0], [136.08818, 39089756.0], [137.09149, 3776690.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10Cl2N2O2", "inchikey": "XKJMBINCVNINCA-UHFFFAOYSA-N", "smiles": "CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"67.05417": "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7", "69.06981": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07766": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.08546": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "72.98389": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "73.02837": "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2", "74.01502": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02289": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.0385": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04636": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "79.05416": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "81.06984": "Theoretical m/z 81.069878, Mass diff 0 (-0.46 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.07763": "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10", "82.94488": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "83.08545": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "85.02834": "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2", "85.97913": "Theoretical m/z 85.979752, Mass diff 0 (0 ppm), Formula C3HClN", "86.03617": "Theoretical m/z 86.036779, Mass diff 0 (0 ppm), Formula C4H6O2", "87.04398": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "88.0181": "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03379": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "92.06197": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06986": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04907": "Theoretical m/z 95.049141, Mass diff 0 (-0.75 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "95.08546": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.98391": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "97.97918": "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN", "99.04396": "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2", "104.06193": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06981": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.94486": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "108.05691": "Theoretical m/z 108.057515, Mass diff 0 (0 ppm), Formula C7H8O", "108.98388": "Theoretical m/z 108.983957, Mass diff 0 (0.7 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "109.97909": "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN", "111.04388": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "121.06468": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.99477": "Theoretical m/z 123.994851, Mass diff 0 (0.66 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00257": "Theoretical m/z 125.002676, Mass diff 0 (0.85 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False", "125.05957": "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2", "126.06738": "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2", "128.04922": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "132.9605": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "133.06468": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.08025": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "138.99435": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "139.07532": "Theoretical m/z 139.075905, Mass diff 0 (0 ppm), Formula C8H11O2", "144.96045": "Theoretical m/z 144.960636, Mass diff 0 (1.28 ppm), SMILES C=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True", "151.07526": "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2", "152.99748": "Theoretical m/z 152.997595, Mass diff 0 (0.75 ppm), SMILES O=CNC=1C=CC=C(C=1)Cl, Annotation [C7H6ClNO-2H]+, Rule of HR False", "158.96364": "Theoretical m/z 158.963706, Mass diff 0 (0.41 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-2H]+, Rule of HR False", "159.97142": "Theoretical m/z 159.971531, Mass diff 0 (0.69 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "160.9792": "Theoretical m/z 160.979356, Mass diff 0 (0.97 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N]+, Rule of HR False", "172.96663": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "173.95067": "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO", "187.96631": "Theoretical m/z 187.966449, Mass diff 0 (0.74 ppm), SMILES O=CNC=1C=CC(=C(C=1)Cl)Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True", "201.94553": "Theoretical m/z 201.946259, Mass diff 0 (0 ppm), Formula C7H2Cl2NO2", "248.0112": "Theoretical m/z 248.011384, Mass diff 0 (0.74 ppm), SMILES O=C(NC=1C=CC(=C(C=1)Cl)Cl)N(OC)C, Annotation [C9H10Cl2N2O2]+, Rule of HR False"}, "num_peaks": "138", "compound_name": "Linuron", "retention_time": null, "retention_index": 1954.1, "precursor_mz": 248.0112, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[67.05417, 189052.0], [69.06981, 1240120.0], [70.07766, 472556.0], [71.08546, 867766.0], [71.97602, 54988.0], [72.98389, 290716.0], [73.02837, 56834.0], [74.01502, 207832.0], [75.02289, 209830.0], [77.0385, 66458.0], [78.04636, 66653.0], [79.05416, 71431.0], [81.06984, 147216.0], [82.07763, 224874.0], [82.94488, 105125.0], [83.08545, 1032009.0], [83.97602, 78155.0], [84.09332, 495011.0], [84.94197, 156830.0], [85.02834, 156884.0], [85.1011, 1634558.0], [85.97913, 61350.0], [86.03617, 62897.0], [86.10443, 188860.0], [86.98087, 39777.0], [87.01026, 102690.0], [87.04398, 112733.0], [88.0181, 218420.0], [89.03851, 431111.0], [90.03379, 463111.0], [92.06197, 30446.0], [93.06986, 83654.0], [95.04907, 33709.0], [95.08546, 276620.0], [95.97601, 35391.0], [96.98391, 518511.0], [97.10112, 505605.0], [97.97918, 64038.0], [98.03616, 172516.0], [98.10895, 87779.0], [98.98093, 337883.0], [99.04396, 342515.0], [99.11674, 167453.0], [99.97617, 44418.0], [100.99657, 51879.0], [101.07896, 221400.0], [104.06193, 63731.0], [105.06981, 36720.0], [106.94486, 142348.0], [108.05691, 78288.0], [108.98388, 528696.0], [109.10111, 97604.0], [109.97909, 109826.0], [110.10892, 120370.0], [110.98087, 181604.0], [111.04388, 40591.0], [111.11673, 567806.0], [111.97617, 36877.0], [112.12454, 133143.0], [113.13232, 189833.0], [114.13578, 35052.0], [121.06468, 62875.0], [123.11668, 48574.0], [123.99477, 1637774.0], [124.12463, 100262.0], [125.00257, 2042900.0], [125.05957, 46273.0], [125.13237, 220033.0], [125.99178, 708136.0], [126.06738, 163630.0], [127.01214, 665113.0], [127.14799, 228601.0], [128.04922, 34146.0], [128.06187, 72299.0], [129.0697, 91141.0], [132.9605, 1732847.0], [133.01334, 765757.0], [133.06468, 34283.0], [133.96379, 91411.0], [134.9575, 1076363.0], [135.08025, 48109.0], [135.96094, 42345.0], [136.95456, 132100.0], [137.02319, 45013.0], [138.99435, 31935.0], [139.07532, 39313.0], [139.148, 30899.0], [141.01446, 56617.0], [141.06972, 42165.0], [144.96045, 81236.0], [145.06467, 72377.0], [146.95749, 45674.0], [147.08028, 40447.0], [151.07526, 78408.0], [152.99748, 82484.0], [153.06972, 81551.0], [158.96364, 510054.0], [159.97142, 2886702.0], [160.9792, 930459.0], [161.96841, 1782710.0], [162.97624, 397446.0], [163.07523, 48965.0], [163.1481, 49726.0], [163.96542, 353824.0], [172.96663, 364088.0], [173.95067, 69137.0], [174.96368, 176685.0], [182.02394, 219299.0], [183.01305, 29099.0], [186.95848, 1299606.0], [187.96631, 313718.0], [188.95548, 857536.0], [189.96332, 186926.0], [190.95245, 137352.0], [191.9604, 47830.0], [195.08029, 44992.0], [197.09592, 34790.0], [198.95735, 92614.0], [199.99004, 68767.0], [200.10416, 41752.0], [201.94553, 67186.0], [202.95348, 33251.0], [209.08081, 61783.0], [221.08427, 44558.0], [223.03563, 36818.0], [239.00398, 30737.0], [248.0112, 2075778.0], [249.01437, 81828.0], [250.00818, 1307328.0], [251.0116, 74515.0], [252.00517, 181091.0], [252.98311, 32483.0], [258.0669, 57263.0], [282.05035, 44010.0], [283.048, 46646.0], [301.01404, 30635.0], [305.02228, 45764.0], [447.34622, 81413.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11BrN2O2", "inchikey": "WLFDQEVORAMCIM-UHFFFAOYSA-N", "smiles": "CN(C(=O)NC1=CC=C(C=C1)Br)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"69.06982": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07767": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.08547": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "74.01505": "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.0229": "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "76.03071": "Theoretical m/z 76.030753, Mass diff 0 (0.56 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False", "81.06985": "Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "88.01812": "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N", "90.03382": "Theoretical m/z 90.033822, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True", "91.04161": "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "92.06197": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06985": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04128": "Theoretical m/z 94.041313, Mass diff 0 (-0.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "104.06197": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.93333": "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br", "120.05692": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "142.949": "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br", "154.94893": "Theoretical m/z 154.949085, Mass diff 0 (1 ppm), SMILES C1=CC=C(C=C1)Br, Annotation [C6H5Br-H]+, Rule of HR True", "169.95987": "Theoretical m/z 169.95998, Mass diff 0 (0.65 ppm), SMILES NC1=CC=C(C=C1)Br, Annotation [C6H6BrN-H]+, Rule of HR True", "182.95514": "Theoretical m/z 182.955785, Mass diff 0 (0 ppm), Formula C6H4BrN2", "183.97568": "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN", "197.95477": "Theoretical m/z 197.954898, Mass diff 0 (0.65 ppm), SMILES O=CNC1=CC=C(C=C1)Br, Annotation [C7H6BrNO-H]+, Rule of HR True", "208.97055": "Theoretical m/z 208.971435, Mass diff 0 (0 ppm), Formula C8H6BrN2", "257.99976": "Theoretical m/z 257.999848, Mass diff 0 (0.34 ppm), SMILES O=C(NC1=CC=C(C=C1)Br)N(OC)C, Annotation [C9H11BrN2O2]+, Rule of HR False"}, "num_peaks": "57", "compound_name": "Metobromuron", "retention_time": null, "retention_index": 1843.9, "precursor_mz": 257.99976, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[69.06982, 79294.0], [70.07767, 70474.0], [71.08547, 67846.0], [74.01505, 127625.0], [75.0229, 397199.0], [76.03071, 324682.0], [81.06985, 62803.0], [85.10112, 274891.0], [88.01812, 73402.0], [90.03382, 1740254.0], [91.04161, 4286118.0], [92.06197, 486809.0], [93.06985, 63603.0], [94.04128, 80858.0], [97.10116, 81181.0], [104.06197, 69168.0], [115.05416, 62621.0], [116.93333, 568369.0], [118.07758, 54780.0], [118.9313, 597649.0], [119.03649, 267143.0], [120.05692, 55021.0], [141.01453, 54888.0], [142.949, 1321804.0], [143.95229, 77689.0], [144.94694, 1331059.0], [145.95021, 64352.0], [147.08029, 182728.0], [148.06293, 247504.0], [154.94893, 381076.0], [156.94696, 395936.0], [168.95209, 1030472.0], [169.95987, 5315114.0], [170.95, 1887914.0], [171.95775, 5272697.0], [172.96568, 835619.0], [182.95514, 466989.0], [183.97568, 89754.0], [184.95309, 459024.0], [185.09596, 63130.0], [185.97357, 66438.0], [196.94698, 2048888.0], [197.04176, 67757.0], [197.95477, 626413.0], [198.0499, 67957.0], [198.94492, 2122378.0], [199.95273, 628910.0], [205.12239, 53628.0], [208.97055, 62176.0], [209.97867, 148722.0], [210.96874, 63647.0], [211.97658, 172472.0], [227.97127, 58107.0], [257.99976, 4258880.0], [259.00308, 400973.0], [259.99765, 4177426.0], [261.00098, 416740.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11ClN2O2", "inchikey": "LKJPSUCKSLORMF-UHFFFAOYSA-N", "smiles": "CN(C(=O)NC1=CC=C(C=C1)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01505": "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02291": "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04639": "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "85.02834": "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2", "88.01814": "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03381": "Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True", "91.05419": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "98.99955": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "105.06986": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.04129": "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O", "110.99953": "Theoretical m/z 110.999607, Mass diff 0 (0.69 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08548": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.05692": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "121.0647": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.9948": "Theoretical m/z 123.995402, Mass diff 0 (0 ppm), Formula C6H3ClN", "125.00259": "Theoretical m/z 125.002676, Mass diff 0 (0.69 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False", "126.01041": "Theoretical m/z 126.010502, Mass diff 0 (0.73 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-H]+, Rule of HR True", "127.01817": "Theoretical m/z 127.018327, Mass diff 0 (1.23 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN]+, Rule of HR False", "131.04906": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "139.0056": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "154.00523": "Theoretical m/z 154.00542, Mass diff 0 (1.24 ppm), SMILES O=CNC1=CC=C(C=C1)Cl, Annotation [C7H6ClNO-H]+, Rule of HR True", "166.08978": "Theoretical m/z 166.086804, Mass diff -0.004 (0 ppm), Formula C9H12NO2", "214.05022": "Theoretical m/z 214.050355, Mass diff 0 (0.63 ppm), SMILES O=C(NC1=CC=C(C=C1)Cl)N(OC)C, Annotation [C9H11ClN2O2]+, Rule of HR False"}, "num_peaks": "56", "compound_name": "Monolinuron", "retention_time": null, "retention_index": 1705.3, "precursor_mz": 214.05022, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.98392, 1035007.0], [74.01505, 319609.0], [75.02291, 1404798.0], [77.03853, 210505.0], [78.04639, 238004.0], [84.09333, 236042.0], [85.02834, 211390.0], [85.10113, 185716.0], [86.10447, 117583.0], [88.01814, 125884.0], [89.03851, 216801.0], [90.03381, 3218316.0], [91.05419, 882804.0], [92.05753, 333877.0], [98.03618, 128731.0], [98.99955, 5853586.0], [99.11677, 275919.0], [100.00285, 437425.0], [100.99663, 1904012.0], [105.06986, 525917.0], [106.04129, 307629.0], [110.99953, 579574.0], [112.99657, 293482.0], [117.06979, 236643.0], [118.07758, 192884.0], [119.08548, 622656.0], [120.05692, 214442.0], [121.0647, 522914.0], [123.9948, 113051.0], [125.00259, 2180260.0], [126.01041, 9824004.0], [127.01817, 2145518.0], [128.00742, 3227433.0], [128.06189, 130867.0], [129.01514, 530830.0], [131.04906, 328051.0], [139.0056, 513746.0], [141.01454, 149823.0], [146.07253, 306212.0], [148.08371, 477787.0], [152.99745, 2812478.0], [154.00523, 986662.0], [154.99452, 877413.0], [156.00223, 293103.0], [161.09598, 216120.0], [166.02911, 175700.0], [166.08978, 210617.0], [175.07523, 149037.0], [191.10644, 357922.0], [214.05022, 6243574.0], [215.05338, 622235.0], [216.04733, 1995569.0], [217.05081, 186795.0], [219.13779, 556278.0], [232.21826, 191915.0], [234.16132, 103293.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H18N4O2", "inchikey": "YFGYUFNIOHWBOB-UHFFFAOYSA-N", "smiles": "CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"69.05725": "Theoretical m/z 69.057303, Mass diff 0 (0.77 ppm), SMILES NC(=CC)C, Annotation [C4H9N-2H]+, Rule of HR False", "69.06982": "Theoretical m/z 69.069873, Mass diff 0 (0.77 ppm), SMILES C(=C(C)C)C, Annotation [C5H10-H]+, Rule of HR True", "72.04431": "Theoretical m/z 72.044388, Mass diff 0 (-1.08 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True", "83.02392": "Theoretical m/z 83.024538, Mass diff 0 (0 ppm), Formula C3H3N2O", "96.04431": "Theoretical m/z 96.044389, Mass diff 0 (0.82 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True", "109.07597": "Theoretical m/z 109.076025, Mass diff 0 (0.5 ppm), SMILES N=1C=NC(=C(C=1)C)C, Annotation [C6H8N2+H]+, Rule of HR True", "110.05997": "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO", "123.05514": "Theoretical m/z 123.055286, Mass diff 0 (1.19 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True", "124.0756": "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO", "125.07084": "Theoretical m/z 125.070936, Mass diff 0 (0.77 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O+H]+, Rule of HR True", "137.07085": "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O", "150.10249": "Theoretical m/z 150.102573, Mass diff 0 (0.55 ppm), SMILES N1=CC(=C(N=C1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "152.08171": "Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True", "165.08975": "Theoretical m/z 165.089667, Mass diff 0 (0.5 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-2H]+, Rule of HR False", "166.09738": "Theoretical m/z 166.097492, Mass diff 0 (0.67 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True", "238.1422": "Theoretical m/z 238.142426, Mass diff 0 (0.95 ppm), SMILES O=C(OC1=NC(=NC(=C1C)C)N(C)C)N(C)C, Annotation [C11H18N4O2]+, Rule of HR False"}, "num_peaks": "20", "compound_name": "Pirimicarb", "retention_time": null, "retention_index": 1829.6, "precursor_mz": 238.1422, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[69.05725, 3213044.0], [69.06982, 3115614.0], [72.04431, 21660028.0], [83.02392, 2352151.0], [96.04431, 6457074.0], [109.07597, 6503936.0], [110.05997, 8320439.0], [123.05514, 7939756.0], [124.0756, 2217595.0], [125.07084, 2386296.0], [137.07085, 11306251.0], [138.07864, 9143825.0], [150.10249, 2854735.0], [152.08171, 4916438.0], [165.08975, 2687388.0], [166.09738, 194250800.0], [167.10057, 19252846.0], [193.0845, 5387972.0], [238.1422, 29782884.0], [239.14543, 3816677.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H23NO3", "inchikey": "CJPQIRJHIZUAQP-UHFFFAOYSA-N", "smiles": "CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "91.05426": "Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "103.05426": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06994": "Theoretical m/z 105.069873, Mass diff 0 (0.63 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "117.05731": "Theoretical m/z 117.057301, Mass diff 0 (0.08 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False", "118.0651": "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "120.08077": "Theoretical m/z 120.080776, Mass diff 0 (0.05 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-H]+, Rule of HR True", "121.10119": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "132.08078": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.08859": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "146.09651": "Theoretical m/z 146.096429, Mass diff 0 (0.55 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True", "147.10436": "Theoretical m/z 147.104254, Mass diff 0 (0.72 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-2H]+, Rule of HR False", "148.11203": "Theoretical m/z 148.112079, Mass diff 0 (0.33 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-H]+, Rule of HR True", "162.12775": "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N", "174.09148": "Theoretical m/z 174.091333, Mass diff 0 (0.85 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True", "176.10707": "Theoretical m/z 176.106983, Mass diff 0 (0.5 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-H]+, Rule of HR True", "202.08633": "Theoretical m/z 202.086252, Mass diff 0 (0.39 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-3H]+, Rule of HR True", "204.10211": "Theoretical m/z 204.101902, Mass diff 0 (1.02 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-H]+, Rule of HR True", "206.11768": "Theoretical m/z 206.117557, Mass diff 0 (0.6 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2-H]+, Rule of HR True", "207.12549": "Theoretical m/z 207.125382, Mass diff 0 (0.52 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2]+, Rule of HR False", "234.11256": "Theoretical m/z 234.112476, Mass diff 0 (0.36 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C(=O)OC)C, Annotation [C13H17NO3-H]+, Rule of HR True", "266.15402": "Theoretical m/z 266.153949, Mass diff 0 (0.27 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)CC2=CC=CC=C2, Annotation [C18H21NO-H]+, Rule of HR True", "325.16748": "Theoretical m/z 325.167237, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C(N(C(=O)CC1=CC=CC=C1)C=2C(=CC=CC=2C)C)C, Annotation [C20H23NO3]+, Rule of HR False"}, "num_peaks": "33", "compound_name": "Benalaxyl", "retention_time": null, "retention_index": 2388.6, "precursor_mz": 325.16748, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.0386, 4873046.0], [79.05426, 6871117.0], [91.05426, 53594916.0], [92.05759, 4553482.0], [103.05426, 2745110.0], [105.06994, 7109329.0], [117.05731, 13558197.0], [118.0651, 8048281.0], [120.08077, 2906964.0], [121.10119, 7816492.0], [132.08078, 14732305.0], [133.08859, 6282428.0], [146.09651, 11727684.0], [147.10436, 8219070.0], [148.11203, 242091696.0], [149.11537, 26461248.0], [162.12775, 5650417.0], [174.09148, 12331762.0], [176.10707, 61905332.0], [177.11034, 7250766.0], [202.08633, 12635361.0], [204.10211, 29720764.0], [205.10539, 3782631.0], [206.11768, 51674160.0], [207.12549, 27718816.0], [208.12889, 3976375.0], [234.11256, 24516968.0], [235.11583, 3156373.0], [239.13057, 2606493.0], [266.15402, 25079834.0], [267.15729, 5023788.0], [293.14099, 8124682.0], [325.16748, 2926786.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H18ClNO5", "inchikey": "BZMIHNKNQJJVRO-UHFFFAOYSA-N", "smiles": "CCON=C(C1=C(C=CC(=C1OC)Cl)OC)OC(=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.0229": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "112.97878": "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO", "115.03894": "Theoretical m/z 115.039519, Mass diff 0 (0 ppm), Formula C5H7O3", "126.06742": "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2", "126.98189": "Theoretical m/z 126.979811, Mass diff -0.003 (0 ppm), Formula C2H4ClO4", "140.97365": "Theoretical m/z 140.974332, Mass diff 0 (0 ppm), Formula C6H2ClO2", "142.00543": "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO", "142.97075": "Theoretical m/z 142.968853, Mass diff -0.002 (0 ppm), Formula C9Cl", "143.08543": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "149.02327": "Theoretical m/z 149.023869, Mass diff 0 (0 ppm), Formula C8H5O3", "154.00532": "Theoretical m/z 154.005966, Mass diff 0 (0 ppm), Formula C7H5ClNO", "154.98924": "Theoretical m/z 154.989435, Mass diff 0 (1.26 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-3H]+, Rule of HR True", "155.06024": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "155.99707": "Theoretical m/z 155.99726, Mass diff 0 (1.22 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-2H]+, Rule of HR False", "156.98637": "Theoretical m/z 156.984503, Mass diff -0.002 (0 ppm), Formula C10H2Cl", "169.00502": "Theoretical m/z 169.005632, Mass diff 0 (0 ppm), Formula C8H6ClO2", "170.00023": "Theoretical m/z 170.000881, Mass diff 0 (0 ppm), Formula C7H5ClNO2", "179.00096": "Theoretical m/z 178.998048, Mass diff -0.003 (0 ppm), Formula C8H3O5", "183.99214": "Theoretical m/z 183.994915, Mass diff 0.002 (0 ppm), Formula C14O", "196.98486": "Theoretical m/z 196.987484, Mass diff 0.002 (0 ppm), Formula C11HO4", "197.02367": "Theoretical m/z 197.02381, Mass diff 0 (0.71 ppm), SMILES N=CC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO2-2H]+, Rule of HR False", "197.99528": "Theoretical m/z 197.995796, Mass diff 0 (0 ppm), Formula C8H5ClNO3", "199.01553": "Theoretical m/z 199.015649, Mass diff 0 (0.6 ppm), SMILES OCC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H11ClO3-3H]+, Rule of HR True", "201.01256": "Theoretical m/z 201.010717, Mass diff -0.002 (0 ppm), Formula C12H6ClO", "213.01862": "Theoretical m/z 213.018729, Mass diff 0 (0.51 ppm), SMILES N=C(O)C1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO3-2H]+, Rule of HR False", "291.12601": "Theoretical m/z 291.123249, Mass diff -0.003 (0 ppm), Formula C16H19O5"}, "num_peaks": "35", "compound_name": "Benzoximate", "retention_time": null, "retention_index": 1925.6, "precursor_mz": 344.98682, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.0229, 105276.0], [77.03854, 115672.0], [112.97878, 243911.0], [115.03894, 86385.0], [125.98657, 190933.0], [126.06742, 185089.0], [126.98189, 107607.0], [127.98357, 108224.0], [140.97365, 843914.0], [142.00543, 145901.0], [142.97075, 359197.0], [143.00711, 114246.0], [143.08543, 133841.0], [149.02327, 106995.0], [154.00532, 92075.0], [154.98924, 199219.0], [155.06024, 224072.0], [155.99707, 227109.0], [156.98637, 84265.0], [169.00502, 198272.0], [170.00023, 296423.0], [179.00096, 473982.0], [183.99214, 2800772.0], [184.99551, 323424.0], [185.98914, 841734.0], [194.99594, 192031.0], [196.98486, 184802.0], [197.02367, 117201.0], [197.99528, 174846.0], [199.01553, 8251376.0], [200.01884, 840337.0], [201.01256, 2591049.0], [202.01592, 292766.0], [213.01862, 160831.0], [291.12601, 97188.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H12Cl2N2O", "inchikey": "WYEMLYFITZORAB-UHFFFAOYSA-N", "smiles": "C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.01814": "Theoretical m/z 76.018174, Mass diff 0 (0.45 ppm), SMILES N=1C=CC=CC=1, Annotation [C5H5N-3H]+, Rule of HR True", "84.98389": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "87.02291": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "94.02873": "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO", "95.08548": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "111.99476": "Theoretical m/z 111.994854, Mass diff 0 (0.84 ppm), SMILES N1=CC=CC=C1Cl, Annotation [C5H4ClN-H]+, Rule of HR True", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "130.00532": "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO", "139.05418": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "139.98964": "Theoretical m/z 139.989765, Mass diff 0 (0.89 ppm), SMILES O=CC=1C=CC=NC=1Cl, Annotation [C6H4ClNO-H]+, Rule of HR True", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "164.04933": "Theoretical m/z 164.050024, Mass diff 0 (0 ppm), Formula C12H6N", "166.06508": "Theoretical m/z 166.065118, Mass diff 0 (0.23 ppm), SMILES NC1=CC=CC=C1C2=CC=CC=C2, Annotation [C12H11N-3H]+, Rule of HR True", "201.03388": "Theoretical m/z 201.033972, Mass diff 0 (0.46 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-2H]+, Rule of HR False", "202.0417": "Theoretical m/z 202.041797, Mass diff 0 (0.48 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-H]+, Rule of HR True", "204.03365": "Theoretical m/z 204.03468, Mass diff 0 (0 ppm), Formula C9H12Cl2N", "230.03665": "Theoretical m/z 230.036716, Mass diff 0 (0.29 ppm), SMILES O=CNC2=CC=CC=C2(C1=CC=C(C=C1)Cl), Annotation [C13H10ClNO-H]+, Rule of HR True", "271.08636": "Theoretical m/z 271.086603, Mass diff 0 (0.89 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=CC=C1))C3=CN=CC=C3, Annotation [C18H14N2O-3H]+, Rule of HR True", "305.04742": "Theoretical m/z 305.048166, Mass diff 0 (0 ppm), Formula C18H10ClN2O", "307.06305": "Theoretical m/z 307.063282, Mass diff 0 (0.75 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C3=CN=CC=C3, Annotation [C18H13ClN2O-H]+, Rule of HR True", "325.02911": "Theoretical m/z 325.029929, Mass diff 0 (0 ppm), Formula C18H11Cl2N2", "342.03207": "Theoretical m/z 342.032105, Mass diff 0 (0.1 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C=3C=CC=NC=3Cl, Annotation [C18H12Cl2N2O]+, Rule of HR False"}, "num_peaks": "46", "compound_name": "Boscalid", "retention_time": null, "retention_index": 2830.2, "precursor_mz": 342.03207, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[76.01814, 10582415.0], [84.98389, 1935522.0], [87.02291, 1737018.0], [94.02873, 7383369.0], [95.08548, 1824911.0], [111.11678, 1579215.0], [111.99476, 41749140.0], [112.99812, 5925957.0], [113.99184, 16379348.0], [114.04636, 1426646.0], [115.05416, 1645781.0], [130.00532, 1967671.0], [138.04636, 2105353.0], [139.05418, 12504047.0], [139.98964, 132083136.0], [140.04935, 7393068.0], [140.99293, 8896231.0], [141.98671, 40299688.0], [142.99008, 1800805.0], [150.04628, 1338520.0], [152.06192, 1795807.0], [164.04933, 1773901.0], [166.06508, 15334133.0], [167.07283, 19326010.0], [168.07613, 2184450.0], [201.03388, 4933660.0], [202.0417, 3153368.0], [203.03085, 2278382.0], [204.03365, 14039655.0], [205.0369, 1603450.0], [206.03064, 4100392.0], [230.03665, 10106663.0], [231.03989, 1716098.0], [232.03372, 2693833.0], [271.08636, 2378171.0], [305.04742, 1524045.0], [307.06305, 18464352.0], [308.06641, 3455549.0], [309.06009, 5247268.0], [325.02911, 5033886.0], [327.02606, 2646276.0], [342.03207, 60513996.0], [343.03546, 12110831.0], [344.02899, 39416760.0], [345.03244, 6461329.0], [346.02585, 4806558.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H18ClF3N2O6", "inchikey": "JEDYYFXHPAIBGR-UHFFFAOYSA-N", "smiles": "CC(C)(C(=O)OCC=C)OC(=O)C1=C(C=CC(=C1)N2C(=O)C=C(N(C2=O)C)C(F)(F)F)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"82.02869": "Theoretical m/z 82.028741, Mass diff 0 (0.62 ppm), SMILES O=CC=CNC, Annotation [C4H7NO-3H]+, Rule of HR True", "123.99475": "Theoretical m/z 123.994851, Mass diff 0 (0.82 ppm), SMILES NC=1C=CC(=CC=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.99178": "Theoretical m/z 125.992208, Mass diff 0 (0 ppm), Formula C3H3ClF2N", "179.98451": "Theoretical m/z 179.984689, Mass diff 0 (1 ppm), SMILES O=CNC=1C=CC(=C(C=O)C=1)Cl, Annotation [C8H6ClNO2-3H]+, Rule of HR True", "181.98148": "Theoretical m/z 181.982037, Mass diff 0 (0 ppm), Formula C5H3ClF2NO2", "196.98735": "Theoretical m/z 196.987418, Mass diff 0 (0.34 ppm), SMILES O=CNC=1C=CC(=C(C=1)C(=O)O)Cl, Annotation [C8H6ClNO3-2H]+, Rule of HR False", "331.00891": "Theoretical m/z 331.009174, Mass diff 0 (0.8 ppm), SMILES O=CC=1C=C(C=CC=1Cl)N2C(=O)C=C(N(C2(=O))C)C(F)(F)F, Annotation [C13H8ClF3N2O3-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Butafenacil", "retention_time": null, "retention_index": 2741.7, "precursor_mz": 474.08041, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[82.02869, 5575546.0], [123.99475, 22355568.0], [125.99178, 7112878.0], [179.98451, 107604368.0], [180.98781, 9480369.0], [181.98148, 34751428.0], [182.98496, 3204502.0], [196.98735, 4067410.0], [331.00891, 290431168.0], [332.0123, 40438952.0], [333.00571, 93260048.0], [334.00922, 12213344.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17ClN4", "inchikey": "HZJKXKUJVSEEFU-UHFFFAOYSA-N", "smiles": "CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"67.05419": "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7", "75.02291": "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "82.03995": "Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True", "89.03854": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "99.02285": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03854": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "102.04636": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05416": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "113.03848": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "114.03379": "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06197": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "122.99952": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.0152": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "128.04938": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "129.06972": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "137.0152": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "140.04936": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05716": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "141.06975": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.08548": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "144.09331": "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12", "149.01529": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "150.01045": "Theoretical m/z 150.010502, Mass diff 0 (0.34 ppm), SMILES N#CCC1=CC=C(C=C1)Cl, Annotation [C8H6ClN-H]+, Rule of HR True", "151.03084": "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl", "155.06024": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "164.026": "Theoretical m/z 164.026157, Mass diff 0 (0.96 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)C, Annotation [C9H8ClN-H]+, Rule of HR True", "170.09631": "Theoretical m/z 170.096429, Mass diff 0 (0.7 ppm), SMILES N#CC(C1=CC=CC=C1)CCCC, Annotation [C12H15N-3H]+, Rule of HR True", "178.04178": "Theoretical m/z 178.041797, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True", "179.06207": "Theoretical m/z 179.062204, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1CCCCC)Cl, Annotation [C11H15Cl-3H]+, Rule of HR True", "184.11198": "Theoretical m/z 184.112069, Mass diff 0 (0.49 ppm), SMILES N#CC(C1=CC=CC=C1)(C)CCCC, Annotation [C13H17N-3H]+, Rule of HR True", "192.03215": "Theoretical m/z 192.032297, Mass diff 0 (0.76 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CNN, Annotation [C9H10ClN3-3H]+, Rule of HR True", "206.07307": "Theoretical m/z 206.073108, Mass diff 0 (0.19 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CCCC, Annotation [C12H14ClN-H]+, Rule of HR True", "218.04797": "Theoretical m/z 218.047952, Mass diff 0 (0.08 ppm), SMILES N=1C=NN(C=1)CC(C2=CC=C(C=C2)Cl)C, Annotation [C11H12ClN3-3H]+, Rule of HR True", "245.05876": "Theoretical m/z 245.058857, Mass diff 0 (0.39 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)CN2N=CN=C2, Annotation [C12H11ClN4-H]+, Rule of HR True", "288.11359": "Theoretical m/z 288.113618, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(CN2N=CN=C2)CCCC, Annotation [C15H17ClN4]+, Rule of HR False"}, "num_peaks": "70", "compound_name": "Myclobutanil", "retention_time": null, "retention_index": 2197.7, "precursor_mz": 288.11359, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[67.05419, 896719.0], [75.02291, 1496786.0], [77.03853, 1199480.0], [82.03995, 7425222.0], [83.04775, 2551516.0], [89.03854, 1458188.0], [99.02285, 666513.0], [101.03854, 1466477.0], [102.04636, 3579008.0], [103.05416, 706009.0], [113.03848, 679938.0], [114.03379, 2628585.0], [115.05418, 4653828.0], [116.06197, 1639095.0], [117.06979, 896293.0], [122.99952, 2473776.0], [125.0152, 17011812.0], [126.01853, 1658755.0], [127.01221, 6991392.0], [128.04938, 10842621.0], [129.06972, 4488846.0], [130.07759, 670450.0], [136.00742, 1260442.0], [137.0152, 10490652.0], [138.01851, 1556720.0], [139.01221, 3999783.0], [140.04936, 2353825.0], [141.05716, 1052932.0], [141.06975, 1604814.0], [142.07767, 1093221.0], [143.08548, 4351266.0], [144.09331, 3838116.0], [149.01529, 1210166.0], [150.01045, 32701960.0], [151.03084, 5259864.0], [152.03859, 30460868.0], [153.04193, 3772260.0], [154.03566, 6962086.0], [155.06024, 1359284.0], [163.01825, 8436625.0], [164.026, 9636127.0], [165.01537, 3981659.0], [165.02953, 1337405.0], [166.02313, 3174668.0], [167.07288, 728301.0], [170.09631, 1366988.0], [171.10411, 3145556.0], [176.03871, 3654913.0], [177.03401, 1250622.0], [178.04178, 3141150.0], [179.02441, 64768152.0], [179.06207, 19659202.0], [180.0277, 7309216.0], [181.02135, 21176028.0], [181.05907, 6404916.0], [182.02467, 2366087.0], [182.06247, 814643.0], [184.11198, 2804486.0], [191.04959, 689840.0], [192.03215, 852731.0], [206.07307, 7049906.0], [207.07628, 809241.0], [208.06995, 2040189.0], [218.04797, 708456.0], [219.08092, 2120840.0], [220.08389, 665818.0], [245.05876, 13485711.0], [246.06206, 1734494.0], [247.05577, 4295750.0], [288.11359, 1245660.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H18N2O4", "inchikey": "UWVQIROCRJWDKL-UHFFFAOYSA-N", "smiles": "CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"69.06982": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "77.03852": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04638": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "79.05419": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "89.03854": "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True", "90.04642": "Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05418": "Theoretical m/z 91.054226, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True", "93.06982": "Theoretical m/z 93.069876, Mass diff 0 (0.6 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8+H]+, Rule of HR True", "102.04633": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05415": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.062": "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-2H]+, Rule of HR False", "105.06986": "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "111.04408": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06985": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.0651": "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "128.06192": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.0697": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "130.06508": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.07288": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", "132.08066": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "134.09628": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "135.08022": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "145.07588": "Theoretical m/z 145.076018, Mass diff 0 (0.95 ppm), SMILES C1=CC(=C(NNC)C(=C1)C)C, Annotation [C9H14N2-5H]+, Rule of HR True", "146.05986": "Theoretical m/z 146.060037, Mass diff 0 (1.21 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-3H]+, Rule of HR True", "147.06786": "Theoretical m/z 147.067862, Mass diff 0 (0.01 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-2H]+, Rule of HR False", "148.07556": "Theoretical m/z 148.075687, Mass diff 0 (0.86 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-H]+, Rule of HR True", "159.09158": "Theoretical m/z 159.091674, Mass diff 0 (0.59 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-5H]+, Rule of HR True", "160.07562": "Theoretical m/z 160.075693, Mass diff 0 (0.45 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True", "161.10715": "Theoretical m/z 161.107324, Mass diff 0 (1.08 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-3H]+, Rule of HR True", "162.05467": "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2", "163.09906": "Theoretical m/z 163.099168, Mass diff 0 (0.66 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO]+, Rule of HR False", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "166.06506": "Theoretical m/z 166.062994, Mass diff -0.003 (0 ppm), Formula C9H10O3", "167.07286": "Theoretical m/z 167.070819, Mass diff -0.003 (0 ppm), Formula C9H11O3", "168.08078": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "180.08075": "Theoretical m/z 180.08078, Mass diff 0 (-0.17 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.08859": "Theoretical m/z 181.086469, Mass diff -0.003 (0 ppm), Formula C10H13O3", "182.07265": "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O", "184.07555": "Theoretical m/z 184.076239, Mass diff 0 (0 ppm), Formula C12H10NO", "192.10182": "Theoretical m/z 192.101902, Mass diff 0 (0.43 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True", "210.06743": "Theoretical m/z 210.06808, Mass diff 0 (0 ppm), Formula C14H10O2", "211.07071": "Theoretical m/z 211.071882, Mass diff 0.001 (0 ppm), Formula C9H11N2O4", "233.09195": "Theoretical m/z 233.092075, Mass diff 0 (0.54 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)N2C(=O)OCC2, Annotation [C12H14N2O3-H]+, Rule of HR True", "278.12595": "Theoretical m/z 278.126099, Mass diff 0 (0.54 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC=2C)C, Annotation [C14H18N2O4]+, Rule of HR False"}, "num_peaks": "53", "compound_name": "Oxadixyl", "retention_time": null, "retention_index": 2295.7, "precursor_mz": 278.12595, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[69.06982, 351653.0], [77.03852, 4395674.0], [78.04638, 1645440.0], [79.05419, 2422068.0], [89.03854, 1823832.0], [90.04642, 1289737.0], [91.05418, 14251144.0], [92.0575, 2244859.0], [93.06982, 1761888.0], [102.04633, 1016028.0], [103.05415, 4273132.0], [104.062, 1304268.0], [105.06986, 10250152.0], [106.07317, 2086755.0], [111.04408, 445252.0], [115.05416, 1310980.0], [117.06985, 3663466.0], [118.0651, 7673890.0], [120.05232, 11488664.0], [128.06192, 483083.0], [129.0697, 681267.0], [130.06508, 2327286.0], [131.07288, 4059158.0], [132.08066, 32581854.0], [133.08403, 5657732.0], [134.09628, 2352150.0], [135.08022, 392767.0], [145.07588, 2189940.0], [146.05986, 1978777.0], [147.06786, 936646.0], [148.07556, 600683.0], [159.09158, 750467.0], [160.07562, 474930.0], [161.10715, 505403.0], [162.05467, 443254.0], [163.09906, 9484442.0], [164.10254, 2538291.0], [165.06981, 371812.0], [166.06506, 332760.0], [167.07286, 821481.0], [168.08078, 660283.0], [180.08075, 414341.0], [181.08859, 1479163.0], [182.07265, 1471012.0], [184.07555, 357407.0], [192.10182, 375980.0], [206.10471, 492709.0], [209.01163, 349743.0], [210.06743, 354992.0], [211.07071, 2587974.0], [228.09721, 797010.0], [233.09195, 6278266.0], [278.12595, 393616.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H16F3NO4", "inchikey": "IBSNKSODLGJUMQ-SDNWHVSQSA-N", "smiles": "COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "76.03074": "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04638": "Theoretical m/z 78.046403, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "89.03854": "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True", "90.04641": "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05421": "Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True", "102.04636": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06986": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.0412": "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O", "119.0491": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "126.0149": "Theoretical m/z 126.014978, Mass diff 0 (0.62 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-3H]+, Rule of HR True", "127.02271": "Theoretical m/z 127.022803, Mass diff 0 (0.73 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-2H]+, Rule of HR False", "128.06195": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.03339": "Theoretical m/z 129.03404, Mass diff 0 (0 ppm), Formula C9H5O", "130.04129": "Theoretical m/z 130.041317, Mass diff 0 (0.21 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-4H]+, Rule of HR False", "131.04907": "Theoretical m/z 131.049142, Mass diff 0 (0.55 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-3H]+, Rule of HR True", "133.06468": "Theoretical m/z 133.064792, Mass diff 0 (0.84 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-H]+, Rule of HR True", "143.04915": "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O", "144.02556": "Theoretical m/z 144.025547, Mass diff 0 (0.09 ppm), SMILES FC(F)C1=NC(O)=CC=C1, Annotation [C6H5F2NO-H]+, Rule of HR True", "145.06473": "Theoretical m/z 145.064798, Mass diff 0 (0.47 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True", "146.07242": "Theoretical m/z 146.072623, Mass diff 0 (1.39 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-2H]+, Rule of HR False", "147.02885": "Theoretical m/z 147.029038, Mass diff 0 (1.28 ppm), SMILES FC(F)(F)C1=NC=CC=C1, Annotation [C6H4F3N]+, Rule of HR False", "147.08023": "Theoretical m/z 147.080448, Mass diff 0 (1.48 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True", "157.02832": "Theoretical m/z 157.028954, Mass diff 0 (0 ppm), Formula C10H5O2", "158.03619": "Theoretical m/z 158.036236, Mass diff 0 (0.29 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-4H]+, Rule of HR False", "161.05965": "Theoretical m/z 161.059711, Mass diff 0 (0.38 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-H]+, Rule of HR True", "173.05965": "Theoretical m/z 173.059701, Mass diff 0 (0.3 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2-3H]+, Rule of HR True", "177.09091": "Theoretical m/z 177.091001, Mass diff 0 (0.52 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2+H]+, Rule of HR True", "189.05454": "Theoretical m/z 189.05462, Mass diff 0 (0.42 ppm), SMILES O=C(O)C(=COC)C1=CC=CC=C1C, Annotation [C11H12O3-3H]+, Rule of HR True", "204.07812": "Theoretical m/z 204.078101, Mass diff 0 (0.09 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-2H]+, Rule of HR False", "205.08597": "Theoretical m/z 205.085926, Mass diff 0 (0.22 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-H]+, Rule of HR True", "234.05487": "Theoretical m/z 234.055503, Mass diff 0 (0 ppm), Formula C15H8NO2", "247.06032": "Theoretical m/z 247.058204, Mass diff -0.003 (0 ppm), Formula C11H10F3O3", "256.05676": "Theoretical m/z 256.057395, Mass diff 0 (0 ppm), Formula C15H8F2NO", "266.08096": "Theoretical m/z 266.08117, Mass diff 0 (0.79 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=CC=CC=2, Annotation [C16H15NO3-3H]+, Rule of HR True", "275.05502": "Theoretical m/z 275.055248, Mass diff 0 (0.83 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=C))=CC=C2, Annotation [C15H12F3NO-4H]+, Rule of HR False", "292.05771": "Theoretical m/z 292.057977, Mass diff 0 (0.91 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=CO))=CC=C2, Annotation [C15H12F3NO2-3H]+, Rule of HR True", "303.05005": "Theoretical m/z 303.050152, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-4H]+, Rule of HR False", "306.07373": "Theoretical m/z 306.073627, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-H]+, Rule of HR True", "316.07794": "Theoretical m/z 316.077966, Mass diff 0 (0.08 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)F, Annotation [C17H15F2NO3-3H]+, Rule of HR True", "320.0527": "Theoretical m/z 320.052911, Mass diff 0 (0.66 ppm), SMILES O=CC(=CO)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO3-3H]+, Rule of HR True"}, "num_peaks": "61", "compound_name": "Picoxystrobin", "retention_time": null, "retention_index": 2105.4, "precursor_mz": 367.1023, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02293, 2328129.0], [76.03074, 1954791.0], [77.03854, 8824547.0], [78.04638, 1738751.0], [89.03854, 6480594.0], [90.04641, 3818367.0], [91.05421, 10647436.0], [93.02094, 1731268.0], [102.04636, 15287196.0], [103.05417, 35887928.0], [104.05753, 4204220.0], [105.06986, 1991948.0], [114.04632, 2434117.0], [115.05418, 42630112.0], [116.05752, 7919551.0], [117.06979, 30539000.0], [118.0412, 9786528.0], [119.0491, 3110811.0], [126.0149, 2903567.0], [127.02271, 3746808.0], [128.06195, 5983250.0], [129.03339, 18719600.0], [130.04129, 8340270.0], [131.04907, 26983126.0], [132.05238, 3784774.0], [133.06468, 2632403.0], [135.02893, 2636268.0], [143.04915, 2207225.0], [144.02556, 2735227.0], [145.06473, 159753008.0], [146.06805, 21593294.0], [146.07242, 40491364.0], [147.02885, 3221252.0], [147.07585, 5120249.0], [147.08023, 8429315.0], [157.02832, 9271239.0], [158.03619, 2903189.0], [161.05965, 10743549.0], [172.0518, 20046408.0], [173.05965, 37334512.0], [174.063, 5367039.0], [177.09091, 3116538.0], [189.05454, 24535516.0], [190.05778, 3239694.0], [204.07812, 28421564.0], [205.08597, 7240550.0], [234.05487, 5081226.0], [247.06032, 2987748.0], [248.06845, 2100836.0], [256.05676, 4694080.0], [266.08096, 2706251.0], [275.05502, 8534991.0], [276.06357, 5683552.0], [292.05771, 3766784.0], [303.05005, 65795372.0], [304.05344, 10952092.0], [306.07373, 1680585.0], [316.07794, 1735931.0], [320.0527, 3215687.0], [335.07614, 78578832.0], [336.07941, 13873252.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H30O5", "inchikey": "FIPWRIJSWJWJAI-UHFFFAOYSA-N", "smiles": "CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.0385": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05417": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "89.05964": "Theoretical m/z 89.059703, Mass diff 0 (0.71 ppm), SMILES O(C)CCOC, Annotation [C4H10O2-H]+, Rule of HR True", "91.05417": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06982": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "103.05413": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06981": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04906": "Theoretical m/z 107.049141, Mass diff 0 (-0.76 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05411": "Theoretical m/z 115.054229, Mass diff 0 (1.03 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-5H]+, Rule of HR True", "117.06977": "Theoretical m/z 117.069879, Mass diff 0 (0.93 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-3H]+, Rule of HR True", "119.08542": "Theoretical m/z 119.085529, Mass diff 0 (0.92 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-H]+, Rule of HR True", "129.06972": "Theoretical m/z 129.069869, Mass diff 0 (1.16 ppm), SMILES C1=CC=C(C(=C1)C)CCC, Annotation [C10H14-5H]+, Rule of HR True", "131.04904": "Theoretical m/z 131.049148, Mass diff 0 (0.82 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-5H]+, Rule of HR True", "133.06465": "Theoretical m/z 133.064798, Mass diff 0 (1.11 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-3H]+, Rule of HR True", "135.04388": "Theoretical m/z 135.044056, Mass diff 0 (1.3 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2-H]+, Rule of HR True", "135.08026": "Theoretical m/z 135.080448, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-H]+, Rule of HR True", "136.05176": "Theoretical m/z 136.051881, Mass diff 0 (0.89 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2]+, Rule of HR False", "145.0647": "Theoretical m/z 145.064788, Mass diff 0 (0.61 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-5H]+, Rule of HR True", "146.07248": "Theoretical m/z 146.072613, Mass diff 0 (0.91 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-4H]+, Rule of HR False", "147.08028": "Theoretical m/z 147.080438, Mass diff 0 (1.07 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-3H]+, Rule of HR True", "148.05167": "Theoretical m/z 148.051876, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-4H]+, Rule of HR False", "149.05957": "Theoretical m/z 149.059701, Mass diff 0 (0.88 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-3H]+, Rule of HR True", "161.05957": "Theoretical m/z 161.059707, Mass diff 0 (0.85 ppm), SMILES OC1=CC=C(C(=C1)CO)CCC, Annotation [C10H14O2-5H]+, Rule of HR True", "162.06734": "Theoretical m/z 162.067526, Mass diff 0 (1.15 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2-2H]+, Rule of HR False", "163.03882": "Theoretical m/z 163.038965, Mass diff 0 (0.89 ppm), SMILES OCC1=CC=2OCOC=2(C=C1C), Annotation [C9H10O3-3H]+, Rule of HR True", "164.08301": "Theoretical m/z 164.083176, Mass diff 0 (1.01 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2]+, Rule of HR False", "165.09085": "Theoretical m/z 165.091001, Mass diff 0 (0.92 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2+H]+, Rule of HR True", "175.07539": "Theoretical m/z 175.075362, Mass diff 0 (0.16 ppm), SMILES OCC1=CC(OC)=CC=C1CCC, Annotation [C11H16O2-5H]+, Rule of HR True", "176.08305": "Theoretical m/z 176.083182, Mass diff 0 (0.75 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-2H]+, Rule of HR False", "177.09068": "Theoretical m/z 177.091007, Mass diff 0 (1.85 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-H]+, Rule of HR True", "191.07005": "Theoretical m/z 191.070266, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=CC=1(O))CCC)COC, Annotation [C11H16O3-5H]+, Rule of HR True", "193.0858": "Theoretical m/z 193.085926, Mass diff 0 (0.65 ppm), SMILES OCC1=CC=2OCOC=2(C=C1CCC), Annotation [C11H14O3-H]+, Rule of HR True"}, "num_peaks": "37", "compound_name": "Piperonyl butoxide", "retention_time": null, "retention_index": 2431.9, "precursor_mz": 338.20828, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.0385, 8634896.0], [79.05417, 4426060.0], [89.05964, 11234726.0], [91.05417, 25703498.0], [93.06982, 3703829.0], [103.05413, 8160772.0], [105.06981, 4193728.0], [107.04906, 6274033.0], [115.05411, 6119153.0], [117.06977, 20361802.0], [118.07756, 34006672.0], [119.08542, 42684624.0], [120.08876, 4007436.0], [129.06972, 5998646.0], [131.04904, 38356528.0], [132.05238, 4272917.0], [133.06465, 4619666.0], [135.04388, 18947700.0], [135.08026, 4536418.0], [136.05176, 4704696.0], [145.0647, 29094114.0], [146.07248, 32331390.0], [147.08028, 37996860.0], [148.05167, 8523160.0], [149.05957, 69723600.0], [150.0629, 6700390.0], [161.05957, 43727944.0], [162.06734, 8726489.0], [163.03882, 10274819.0], [164.08301, 3430856.0], [165.09085, 3876032.0], [175.07539, 27978174.0], [176.08305, 328996704.0], [177.09068, 92861648.0], [178.09392, 10456736.0], [191.07005, 7864348.0], [193.0858, 17605496.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "smiles": "CCNC1=NC(=NC(=N1)OC)NC(C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"68.02425": "Theoretical m/z 68.024322, Mass diff 0 (1.05 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True", "69.00823": "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O", "69.06978": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07763": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.06027": "Theoretical m/z 71.060375, Mass diff 0 (1.48 ppm), SMILES N=CNCC, Annotation [C3H8N2-H]+, Rule of HR True", "71.08543": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "82.03989": "Theoretical m/z 82.040522, Mass diff 0 (0 ppm), Formula C3H4N3", "83.06025": "Theoretical m/z 83.060373, Mass diff 0 (1.48 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True", "84.04431": "Theoretical m/z 84.044939, Mass diff 0 (0 ppm), Formula C4H6NO", "85.07592": "Theoretical m/z 85.076023, Mass diff 0 (1.21 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "85.10107": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "86.03476": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "94.00348": "Theoretical m/z 94.004137, Mass diff 0 (0 ppm), Formula C3N3O", "96.05549": "Theoretical m/z 96.05562, Mass diff 0 (1.35 ppm), SMILES N=CN=CNCC, Annotation [C4H9N3-3H]+, Rule of HR True", "97.07593": "Theoretical m/z 97.076021, Mass diff 0 (0.93 ppm), SMILES N=CNC(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True", "97.1011": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "98.03468": "Theoretical m/z 98.03489, Mass diff 0 (2.15 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-3H]+, Rule of HR True", "100.05038": "Theoretical m/z 100.050541, Mass diff 0 (1.6 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "111.05381": "Theoretical m/z 111.055838, Mass diff 0.001 (0 ppm), Formula C5H7N2O", "112.05038": "Theoretical m/z 112.050535, Mass diff 0 (1.38 ppm), SMILES N=1C=NC(=NC=1)OC, Annotation [C4H5N3O+H]+, Rule of HR True", "115.08643": "Theoretical m/z 115.086589, Mass diff 0 (1.39 ppm), SMILES N(=COC)CNCC, Annotation [C5H12N2O-H]+, Rule of HR True", "125.04565": "Theoretical m/z 125.045787, Mass diff 0 (1.1 ppm), SMILES N1=CN=C(N=C1OC)N, Annotation [C4H6N4O-H]+, Rule of HR True", "126.06599": "Theoretical m/z 126.066186, Mass diff 0 (1.56 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True", "128.08162": "Theoretical m/z 128.081836, Mass diff 0 (1.69 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-H]+, Rule of HR True", "136.08676": "Theoretical m/z 136.088815, Mass diff 0.002 (0 ppm), Formula C9H12O", "138.07719": "Theoretical m/z 138.077427, Mass diff 0 (1.71 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5-H]+, Rule of HR True", "139.08504": "Theoretical m/z 139.085252, Mass diff 0 (1.52 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5]+, Rule of HR False", "140.05649": "Theoretical m/z 140.05669, Mass diff 0 (1.43 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O-H]+, Rule of HR True", "142.07219": "Theoretical m/z 142.07234, Mass diff 0 (1.06 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07689": "Theoretical m/z 153.077091, Mass diff 0 (1.31 ppm), SMILES N1=CN=C(N=C1OC)NCC, Annotation [C6H10N4O-H]+, Rule of HR True", "154.07208": "Theoretical m/z 154.07233, Mass diff 0 (1.62 ppm), SMILES N=1C(=NC(=NC=1N)NC)OC, Annotation [C5H9N5O-H]+, Rule of HR True", "167.09265": "Theoretical m/z 167.092731, Mass diff 0 (0.49 ppm), SMILES N=1C=NC(=NC=1OC)NC(C)C, Annotation [C7H12N4O-H]+, Rule of HR True", "168.08786": "Theoretical m/z 168.087986, Mass diff 0 (0.75 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-H]+, Rule of HR True", "178.10844": "Theoretical m/z 178.108713, Mass diff 0 (1.53 ppm), SMILES N1=CN=C(N=C1NC)NC(C)(C)C, Annotation [C8H15N5-3H]+, Rule of HR True", "182.1035": "Theoretical m/z 182.103641, Mass diff 0 (0.78 ppm), SMILES N1=C(N=C(N=C1N)NC(C)C)OC, Annotation [C7H13N5O-H]+, Rule of HR True", "193.1082": "Theoretical m/z 193.108936, Mass diff 0 (0 ppm), Formula C9H13N4O", "194.1035": "Theoretical m/z 194.103631, Mass diff 0 (0.68 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)C)OC, Annotation [C8H15N5O-3H]+, Rule of HR True", "208.1191": "Theoretical m/z 208.119835, Mass diff 0 (0 ppm), Formula C9H14N5O", "210.13466": "Theoretical m/z 210.134937, Mass diff 0 (1.32 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)(C)C)OC, Annotation [C9H17N5O-H]+, Rule of HR True", "225.15813": "Theoretical m/z 225.158417, Mass diff 0 (1.28 ppm), SMILES N1=C(N=C(N=C1NCC)NC(C)(C)C)OC, Annotation [C10H19N5O]+, Rule of HR False"}, "num_peaks": "49", "compound_name": "Terbumeton", "retention_time": null, "retention_index": 1721.0, "precursor_mz": 225.15813, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[68.02425, 3241046.0], [69.00823, 3203208.0], [69.06978, 3909390.0], [70.07763, 1072539.0], [71.06027, 1689189.0], [71.08543, 2489219.0], [82.03989, 1400733.0], [83.06025, 5056684.0], [84.04431, 3992539.0], [85.07592, 3659791.0], [85.10107, 4592372.0], [86.03476, 1565340.0], [94.00348, 864633.0], [96.05549, 3999113.0], [97.07593, 2157009.0], [97.1011, 2550219.0], [97.55536, 4262068.0], [98.03468, 2477155.0], [100.05038, 5870352.0], [111.05381, 10995317.0], [112.05038, 6452725.0], [115.08643, 2005076.0], [125.04565, 1571803.0], [126.05344, 3163076.0], [126.06599, 13275853.0], [127.06927, 1662572.0], [128.08162, 3016184.0], [136.08676, 3432391.0], [138.07719, 985622.0], [139.08504, 2703774.0], [140.05649, 5166549.0], [141.06429, 13562389.0], [142.07219, 1312876.0], [153.07689, 2262792.0], [154.07208, 45041368.0], [155.07546, 3578896.0], [167.09265, 1983993.0], [168.08786, 16019429.0], [169.09558, 80798384.0], [170.09889, 9169392.0], [178.10844, 885857.0], [182.1035, 1734943.0], [183.11128, 841088.0], [193.1082, 2034351.0], [194.1035, 1309275.0], [208.1191, 2368034.0], [210.13466, 83269656.0], [211.13805, 9524882.0], [225.15813, 7356352.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22O6", "inchikey": "JUVIOZPCNVVQFO-HBGVWJBISA-N", "smiles": "CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03855": "Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "80.06201": "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.0542": "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True", "94.0777": "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10", "95.08548": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.10114": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "102.04626": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06198": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06984": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07767": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.08549": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "109.10116": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "113.13238": "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17", "115.05415": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.1011": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11671": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "129.06972": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08545": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.10109": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.03607": "Theoretical m/z 134.036231, Mass diff 0 (1.2 ppm), SMILES OC1=CC=CC=2OCCC1=2, Annotation [C8H8O2-2H]+, Rule of HR False", "135.11671": "Theoretical m/z 135.116821, Mass diff 0 (-0.82 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "137.1324": "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17", "147.06545": "Theoretical m/z 147.065734, Mass diff 0 (0 ppm), Formula C6H11O4", "147.11674": "Theoretical m/z 147.116819, Mass diff 0 (0.54 ppm), SMILES C=C(C)CCC=1C=CC=CC=1, Annotation [C11H14+H]+, Rule of HR True", "149.05959": "Theoretical m/z 149.059706, Mass diff 0 (0.78 ppm), SMILES O=CC=1C=CC=2OCCC=2(C=1), Annotation [C9H8O2+H]+, Rule of HR True", "149.13243": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "151.14806": "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19", "161.05957": "Theoretical m/z 161.059711, Mass diff 0 (0.88 ppm), SMILES OC1=CC=CC=2OC(C=C)CC1=2, Annotation [C10H10O2-H]+, Rule of HR True", "161.1324": "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17", "163.14803": "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19", "169.10126": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "173.13254": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.03886": "Theoretical m/z 175.038975, Mass diff 0 (0.66 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-7H]+, Rule of HR True", "175.14809": "Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19", "176.04684": "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-6H]+, Rule of HR False", "177.05456": "Theoretical m/z 177.054626, Mass diff 0 (0.37 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-5H]+, Rule of HR True", "179.17934": "Theoretical m/z 179.179976, Mass diff 0 (0 ppm), Formula C13H23", "191.07013": "Theoretical m/z 191.070276, Mass diff 0 (0.76 ppm), SMILES O(C=1C=C2OCCCC2(=CC=1(OC)))C, Annotation [C11H14O3-3H]+, Rule of HR True", "191.17928": "Theoretical m/z 191.179976, Mass diff 0 (0 ppm), Formula C14H23", "209.01137": "Theoretical m/z 209.008613, Mass diff -0.003 (0 ppm), Formula C9H5O6", "225.04286": "Theoretical m/z 225.039913, Mass diff -0.003 (0 ppm), Formula C10H9O6", "394.1413": "Theoretical m/z 394.141084, Mass diff 0 (0.55 ppm), SMILES O=C3C=5C=CC=1OC(C(=C)C)CC=1C=5(OC4COC2=CC(OC)=C(OC)C=C2C34), Annotation [C23H22O6]+, Rule of HR False"}, "num_peaks": "75", "compound_name": "Rotenone", "retention_time": null, "retention_index": 3213.7, "precursor_mz": 394.1413, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03855, 333858.0], [80.06201, 174363.0], [81.06986, 689261.0], [91.0542, 248058.0], [93.06988, 428032.0], [94.0777, 521220.0], [95.08548, 2166568.0], [97.10114, 635685.0], [98.10448, 225622.0], [102.04626, 138233.0], [103.05417, 446411.0], [104.06198, 159439.0], [105.06984, 240809.0], [106.07767, 250151.0], [107.08549, 394453.0], [109.10116, 430757.0], [110.10895, 398608.0], [112.12008, 208757.0], [113.13238, 356689.0], [115.05415, 232492.0], [121.1011, 760739.0], [123.11671, 484163.0], [126.13575, 211181.0], [129.06972, 135363.0], [131.08545, 516042.0], [133.10109, 244375.0], [134.03607, 163965.0], [135.11671, 153371.0], [136.12456, 468881.0], [137.1324, 185111.0], [138.1402, 500997.0], [147.06545, 575314.0], [147.11674, 486678.0], [149.05959, 557450.0], [149.13243, 1054182.0], [151.14806, 319378.0], [161.05957, 402959.0], [161.1324, 333876.0], [163.14803, 135078.0], [169.10126, 135197.0], [173.13254, 136599.0], [175.03886, 133182.0], [175.14809, 319855.0], [176.04684, 141719.0], [177.05456, 2532605.0], [179.17934, 261839.0], [181.19492, 267817.0], [184.08824, 134300.0], [191.07013, 7441212.0], [191.17928, 492541.0], [192.07793, 12469603.0], [193.08139, 1272201.0], [207.21068, 141538.0], [208.03099, 189864.0], [209.01137, 347181.0], [209.22642, 201961.0], [210.23418, 133566.0], [217.1951, 134636.0], [225.04286, 219970.0], [233.22633, 181135.0], [235.24205, 258281.0], [249.25755, 153322.0], [259.24197, 188776.0], [266.9989, 167096.0], [267.99851, 144434.0], [334.35998, 139131.0], [341.01746, 175825.0], [355.06952, 158517.0], [371.36783, 165968.0], [373.38281, 207009.0], [394.1413, 2272460.0], [395.1441, 542636.0], [400.98468, 216548.0], [454.45151, 134526.0], [474.51309, 205759.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H14Cl2N2O", "inchikey": "PZBPKYOVPCNPJY-UHFFFAOYSA-N", "smiles": "C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.0229": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05418": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "102.04635": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "107.04907": "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.98389": "Theoretical m/z 108.983957, Mass diff 0 (0.61 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "109.06478": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "110.99952": "Theoretical m/z 110.999607, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06194": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "121.06469": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.99949": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.01503": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "129.04456": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "129.06973": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "135.08028": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "137.00261": "Theoretical m/z 137.00274, Mass diff 0 (0 ppm), Formula C10HO", "137.01515": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "158.97618": "Theoretical m/z 158.976276, Mass diff 0 (0.6 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "168.06816": "Theoretical m/z 168.068748, Mass diff 0 (0 ppm), Formula C11H8N2", "172.95552": "Theoretical m/z 172.955545, Mass diff 0 (0.14 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True", "176.02592": "Theoretical m/z 176.026702, Mass diff 0 (0 ppm), Formula C10H7ClN", "203.0369": "Theoretical m/z 203.037057, Mass diff 0 (0.77 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-3H]+, Rule of HR True", "205.0527": "Theoretical m/z 205.052707, Mass diff 0 (0.04 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-H]+, Rule of HR True", "215.00235": "Theoretical m/z 215.002491, Mass diff 0 (0.65 ppm), SMILES O(CC=C)CC=1C=CC(=CC=1Cl)Cl, Annotation [C10H10Cl2O-H]+, Rule of HR True", "240.02145": "Theoretical m/z 240.021561, Mass diff 0 (0.46 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC(=CC=2Cl)Cl, Annotation [C11H10Cl2N2]+, Rule of HR False", "242.01862": "Theoretical m/z 242.013944, Mass diff -0.005 (0 ppm), Formula C11H10Cl2NO", "261.07886": "Theoretical m/z 261.078907, Mass diff 0 (0.18 ppm), SMILES N=1C=CN(C=1)CC(OCC=C)C=2C=CC=CC=2Cl, Annotation [C14H15ClN2O-H]+, Rule of HR True"}, "num_peaks": "57", "compound_name": "Enilconazole", "retention_time": null, "retention_index": 2158.3, "precursor_mz": 296.04837, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.02836, 73657.0], [75.0229, 161867.0], [81.06986, 395055.0], [89.03851, 143930.0], [91.05418, 138031.0], [99.0229, 150607.0], [99.04401, 151683.0], [101.05967, 70822.0], [102.04635, 330642.0], [107.04907, 84083.0], [108.98389, 120657.0], [109.06478, 121521.0], [110.99952, 115449.0], [114.0675, 83323.0], [115.05416, 243185.0], [116.06194, 88022.0], [121.06469, 142820.0], [122.99949, 107011.0], [125.01503, 108832.0], [125.05963, 121195.0], [129.04456, 97108.0], [129.06973, 125514.0], [135.08028, 80772.0], [136.00735, 190434.0], [137.00261, 187307.0], [137.01515, 435766.0], [138.9996, 254822.0], [139.01216, 205093.0], [140.04935, 90315.0], [149.02325, 151483.0], [158.97618, 1442028.0], [159.9796, 102208.0], [160.97324, 879113.0], [161.97655, 118529.0], [162.97024, 178419.0], [168.06816, 142765.0], [171.98398, 752238.0], [172.95552, 6895678.0], [173.95883, 996626.0], [173.98106, 456146.0], [174.95252, 4388656.0], [175.95584, 550967.0], [176.02592, 214400.0], [176.94954, 729650.0], [189.00444, 83937.0], [203.0369, 512942.0], [205.0527, 458732.0], [207.04964, 87725.0], [215.00235, 3063703.0], [216.0058, 271659.0], [216.9995, 2029979.0], [218.00275, 209716.0], [218.99651, 393925.0], [225.09052, 149396.0], [240.02145, 234586.0], [242.01862, 119773.0], [261.07886, 181976.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H6N2OS2", "inchikey": "UELITFHSCLAHKR-UHFFFAOYSA-N", "smiles": "CSC(=O)C1=C2C(=CC=C1)N=NS2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"68.97928": "Theoretical m/z 68.979896, Mass diff 0 (0 ppm), Formula C3HS", "75.0229": "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "80.97931": "Theoretical m/z 80.979896, Mass diff 0 (0 ppm), Formula C4HS", "92.97931": "Theoretical m/z 92.979896, Mass diff 0 (0 ppm), Formula C5HS", "94.99492": "Theoretical m/z 94.995546, Mass diff 0 (0 ppm), Formula C5H3S", "104.97932": "Theoretical m/z 104.979346, Mass diff 0 (0.25 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-5H]+, Rule of HR True", "106.9949": "Theoretical m/z 106.994996, Mass diff 0 (0.9 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-3H]+, Rule of HR True", "121.01053": "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S", "134.98975": "Theoretical m/z 134.989908, Mass diff 0 (1.17 ppm), SMILES O=C(C1=CC=CC=C1)S, Annotation [C7H6OS-3H]+, Rule of HR True", "138.9669": "Theoretical m/z 138.967617, Mass diff 0 (0 ppm), Formula C6H3S2", "149.00546": "Theoretical m/z 149.005563, Mass diff 0 (0.69 ppm), SMILES O=C(C1=CC=CC=C1)SC, Annotation [C8H8OS-3H]+, Rule of HR True", "152.98254": "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2", "166.96188": "Theoretical m/z 166.961984, Mass diff 0 (0.62 ppm), SMILES O=C(C=1C=CC=CC=1S)S, Annotation [C7H6OS2-3H]+, Rule of HR True", "180.97748": "Theoretical m/z 180.97764, Mass diff 0 (0.88 ppm), SMILES O=C(C=1C=CC=CC=1S)SC, Annotation [C8H8OS2-3H]+, Rule of HR True"}, "num_peaks": "35", "compound_name": "Acibenzolar-S-methyl", "retention_time": null, "retention_index": 1900.6, "precursor_mz": 189.06958, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[68.97928, 1441748.0], [75.0229, 643516.0], [77.03851, 468733.0], [80.97931, 3020607.0], [81.98711, 777270.0], [92.97931, 665013.0], [94.99492, 3446460.0], [104.97932, 519192.0], [105.98711, 770082.0], [106.9949, 11428787.0], [108.00269, 4021920.0], [108.99075, 855865.0], [109.10111, 489586.0], [110.01839, 451700.0], [121.01053, 1777947.0], [134.98975, 13126589.0], [135.9976, 7709681.0], [136.98555, 1188804.0], [137.99333, 451583.0], [138.9669, 7238242.0], [139.97026, 432759.0], [140.96266, 636458.0], [147.08026, 869596.0], [149.00546, 1296694.0], [152.98254, 11104459.0], [153.99037, 2129880.0], [154.97833, 1067059.0], [166.96188, 7186869.0], [167.96518, 649601.0], [168.95763, 673209.0], [180.97748, 35170308.0], [181.98511, 18940586.0], [182.97327, 4613394.0], [183.98112, 1579728.0], [189.06958, 567394.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H24N4O3S", "inchikey": "DSKJPMWIHSOYEA-UHFFFAOYSA-N", "smiles": "CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"68.02428": "Theoretical m/z 68.024322, Mass diff 0 (0.61 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True", "69.06982": "Theoretical m/z 69.069879, Mass diff 0 (0.85 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True", "71.08547": "Theoretical m/z 71.085529, Mass diff 0 (0.83 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True", "80.04942": "Theoretical m/z 80.049476, Mass diff 0 (0.7 ppm), SMILES NC(=CCC)C, Annotation [C5H11N-5H]+, Rule of HR True", "81.04468": "Theoretical m/z 81.044723, Mass diff 0 (0.53 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-5H]+, Rule of HR True", "82.06505": "Theoretical m/z 82.065125, Mass diff 0 (-0.91 ppm), SMILES C[N+]1=CC=CC1, Annotation [C5H8N]+, Rule of HR True", "92.062": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06986": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "96.04433": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "108.01128": "Theoretical m/z 108.011379, Mass diff 0 (0.92 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", "109.076": "Theoretical m/z 109.076021, Mass diff 0 (0.19 ppm), SMILES N(=CNCC)C(=C)C, Annotation [C6H12N2-3H]+, Rule of HR True", "110.07116": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "120.05544": "Theoretical m/z 120.057515, Mass diff 0.002 (0 ppm), Formula C8H8O", "121.07592": "Theoretical m/z 121.076026, Mass diff 0 (0.88 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-5H]+, Rule of HR True", "122.07112": "Theoretical m/z 122.071273, Mass diff 0 (1.25 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True", "123.09154": "Theoretical m/z 123.091676, Mass diff 0 (1.11 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-3H]+, Rule of HR True", "125.06948": "Theoretical m/z 125.071488, Mass diff 0.001 (0 ppm), Formula C6H9N2O", "136.08684": "Theoretical m/z 136.086918, Mass diff 0 (0.57 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3-H]+, Rule of HR True", "138.10248": "Theoretical m/z 138.102568, Mass diff 0 (0.63 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3+H]+, Rule of HR True", "139.07387": "Theoretical m/z 139.074017, Mass diff 0 (1.06 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-4H]+, Rule of HR False", "140.10689": "Theoretical m/z 140.106983, Mass diff 0 (0.66 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True", "141.0228": "Theoretical m/z 141.023492, Mass diff 0 (0 ppm), Formula C4H5N4S", "142.04329": "Theoretical m/z 142.043893, Mass diff 0 (0 ppm), Formula C5H8N3S", "148.08672": "Theoretical m/z 148.086923, Mass diff 0 (1.37 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True", "149.07094": "Theoretical m/z 149.071488, Mass diff 0 (0 ppm), Formula C8H9N2O", "150.10251": "Theoretical m/z 150.102573, Mass diff 0 (0.42 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "152.08171": "Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1)C)NCC, Annotation [C7H11N3O-H]+, Rule of HR True", "153.02283": "Theoretical m/z 153.023492, Mass diff 0 (0 ppm), Formula C5H5N4S", "164.08185": "Theoretical m/z 164.081842, Mass diff 0 (0.05 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-3H]+, Rule of HR True", "165.10226": "Theoretical m/z 165.102237, Mass diff 0 (0.14 ppm), SMILES OC1=NC=NC(=C1CCCC)C, Annotation [C9H14N2O-H]+, Rule of HR True", "166.09743": "Theoretical m/z 166.097492, Mass diff 0 (0.37 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-H]+, Rule of HR True", "178.09741": "Theoretical m/z 178.097482, Mass diff 0 (0.4 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-3H]+, Rule of HR True", "180.11302": "Theoretical m/z 180.113132, Mass diff 0 (0.62 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-H]+, Rule of HR True", "192.11308": "Theoretical m/z 192.113138, Mass diff 0 (0.3 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NC, Annotation [C10H17N3O-3H]+, Rule of HR True", "192.14941": "Theoretical m/z 192.149524, Mass diff 0 (0.6 ppm), SMILES N1=CC(=C(N=C1NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True", "193.14471": "Theoretical m/z 193.145322, Mass diff 0 (0 ppm), Formula C10H17N4", "203.04837": "Theoretical m/z 203.048486, Mass diff 0 (0.57 ppm), SMILES O=S(=O)(OC(=N)C(=CC)C)N(C)C, Annotation [C7H14N2O3S-3H]+, Rule of HR True", "206.12869": "Theoretical m/z 206.129337, Mass diff 0 (0 ppm), Formula C11H16N3O", "208.14435": "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NCC, Annotation [C11H19N3O-H]+, Rule of HR True", "213.10425": "Theoretical m/z 213.102788, Mass diff -0.002 (0 ppm), Formula C13H13N2O", "228.04352": "Theoretical m/z 228.043741, Mass diff 0 (0.97 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-3H]+, Rule of HR True", "230.05931": "Theoretical m/z 230.059391, Mass diff 0 (0.35 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-H]+, Rule of HR True", "273.10129": "Theoretical m/z 273.101581, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)N)NC, Annotation [C10H18N4O3S-H]+, Rule of HR True", "301.13257": "Theoretical m/z 301.132892, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)NC, Annotation [C12H22N4O3S-H]+, Rule of HR True", "316.15631": "Theoretical m/z 316.156373, Mass diff 0 (0.2 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)N(C)C, Annotation [C13H24N4O3S]+, Rule of HR False"}, "num_peaks": "60", "compound_name": "Bupirimate", "retention_time": null, "retention_index": 2206.2, "precursor_mz": 316.15631, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[68.02428, 391335.0], [69.06982, 665611.0], [71.08547, 698228.0], [80.04942, 477725.0], [81.04468, 1185533.0], [82.06505, 804018.0], [92.062, 596825.0], [93.06986, 568595.0], [96.04433, 5990234.0], [108.01128, 4199418.0], [109.076, 5564672.0], [110.07116, 1559772.0], [120.05544, 566286.0], [121.07592, 609928.0], [122.07112, 1603551.0], [123.09154, 2136675.0], [125.06948, 843331.0], [136.08684, 673610.0], [137.08202, 728046.0], [138.10248, 7999061.0], [139.07387, 1734446.0], [139.10579, 730236.0], [140.10689, 1115850.0], [141.0228, 450097.0], [142.04329, 723655.0], [148.08672, 703084.0], [149.07094, 476097.0], [150.10251, 8626553.0], [151.07399, 729890.0], [151.1058, 1906761.0], [152.08171, 1150026.0], [153.02283, 407374.0], [164.08185, 5859460.0], [165.10226, 5415672.0], [166.09743, 16583645.0], [167.10075, 2375227.0], [178.09741, 1842205.0], [180.11302, 1389729.0], [184.06511, 444855.0], [192.11308, 1191332.0], [192.14941, 4699605.0], [193.14471, 28397720.0], [194.148, 4174560.0], [203.04837, 1124663.0], [206.12869, 619707.0], [208.14435, 38982920.0], [209.14763, 5889499.0], [210.15059, 421282.0], [212.0963, 996508.0], [213.10425, 687338.0], [224.09631, 707638.0], [228.04352, 1122132.0], [230.05931, 4356083.0], [273.10129, 27072556.0], [274.10495, 2763493.0], [275.09714, 1297058.0], [301.13257, 1464476.0], [316.15631, 8799023.0], [317.15994, 1180201.0], [318.15164, 455789.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H23N3OS", "inchikey": "PRLVTUNWOQKEAI-UHFFFAOYSA-N", "smiles": "CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"69.00826": "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O", "69.06979": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07765": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.99017": "Theoretical m/z 71.990243, Mass diff 0 (1.02 ppm), SMILES N=CSC, Annotation [C2H5NS-3H]+, Rule of HR True", "72.08067": "Theoretical m/z 72.080772, Mass diff 0 (-1.42 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True", "77.03848": "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04633": "Theoretical m/z 78.046403, Mass diff 0 (0.93 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "79.05415": "Theoretical m/z 79.054228, Mass diff 0 (0.98 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "83.06027": "Theoretical m/z 83.060373, Mass diff 0 (1.24 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True", "84.04433": "Theoretical m/z 84.044389, Mass diff 0 (0.7 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-3H]+, Rule of HR True", "85.07594": "Theoretical m/z 85.076023, Mass diff 0 (0.97 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "85.10109": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "85.96941": "Theoretical m/z 85.969512, Mass diff 0 (1.19 ppm), SMILES O=CNCS, Annotation [C2H5NOS-5H]+, Rule of HR True", "87.00107": "Theoretical m/z 87.001694, Mass diff 0 (0 ppm), Formula C2H3N2S", "91.05416": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.062": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.05724": "Theoretical m/z 93.057297, Mass diff 0 (0.62 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "94.06505": "Theoretical m/z 94.065123, Mass diff 0 (0.77 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N+H]+, Rule of HR True", "95.08544": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.07595": "Theoretical m/z 97.076021, Mass diff 0 (0.73 ppm), SMILES N(=CN)C(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True", "98.09634": "Theoretical m/z 98.096428, Mass diff 0 (-0.9 ppm), SMILES C[N+]1=CCCCC1, Annotation [C6H12N]+, Rule of HR True", "100.02142": "Theoretical m/z 100.021547, Mass diff 0 (1.27 ppm), SMILES N(=CS)C(C)C, Annotation [C4H9NS-3H]+, Rule of HR True", "102.99598": "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS", "104.04937": "Theoretical m/z 104.049478, Mass diff 0 (1.04 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "105.0572": "Theoretical m/z 105.057303, Mass diff 0 (0.98 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-2H]+, Rule of HR False", "106.06498": "Theoretical m/z 106.065128, Mass diff 0 (1.4 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-H]+, Rule of HR True", "107.07278": "Theoretical m/z 107.072953, Mass diff 0 (1.62 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N]+, Rule of HR False", "109.01055": "Theoretical m/z 109.011196, Mass diff 0 (0 ppm), Formula C6H5S", "111.05518": "Theoretical m/z 111.055289, Mass diff 0 (0.98 ppm), SMILES O=C(NC)NC(C)C, Annotation [C5H12N2O-5H]+, Rule of HR True", "114.03712": "Theoretical m/z 114.037195, Mass diff 0 (0.65 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-3H]+, Rule of HR True", "115.03233": "Theoretical m/z 115.032441, Mass diff 0 (0.97 ppm), SMILES N=C(NC(C)C)S, Annotation [C4H10N2S-3H]+, Rule of HR True", "116.0527": "Theoretical m/z 116.052845, Mass diff 0 (1.25 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-H]+, Rule of HR True", "117.06972": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.05237": "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2", "125.1072": "Theoretical m/z 125.107324, Mass diff 0 (0.99 ppm), SMILES N(=CNCC)C(C)(C)C, Annotation [C7H16N2-3H]+, Rule of HR True", "129.06966": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.08839": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "136.02141": "Theoretical m/z 136.021539, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-3H]+, Rule of HR True", "138.037": "Theoretical m/z 138.037189, Mass diff 0 (1.37 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-H]+, Rule of HR True", "139.12282": "Theoretical m/z 139.122979, Mass diff 0 (1.15 ppm), SMILES N(=CNC(C)C)C(C)(C)C, Annotation [C8H18N2-3H]+, Rule of HR True", "157.07927": "Theoretical m/z 157.0794, Mass diff 0 (0.83 ppm), SMILES N(=C(NCC)S)C(C)(C)C, Annotation [C7H16N2S-3H]+, Rule of HR True", "160.05037": "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O", "161.09587": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "171.09488": "Theoretical m/z 171.095041, Mass diff 0 (0.94 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-3H]+, Rule of HR True", "172.10262": "Theoretical m/z 172.102866, Mass diff 0 (1.43 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-2H]+, Rule of HR False", "174.06598": "Theoretical m/z 174.066737, Mass diff 0 (0 ppm), Formula C9H8N3O", "175.08643": "Theoretical m/z 175.086587, Mass diff 0 (0.9 ppm), SMILES O=C(NC1=CC=CC=C1)NC(C)C, Annotation [C10H14N2O-3H]+, Rule of HR True", "185.11054": "Theoretical m/z 185.110696, Mass diff 0 (0.84 ppm), SMILES N(=C(NC(C)C)SC)C(C)(C)C, Annotation [C9H20N2S-3H]+, Rule of HR True", "189.10205": "Theoretical m/z 189.102243, Mass diff 0 (1.02 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-3H]+, Rule of HR True", "190.10986": "Theoretical m/z 190.110068, Mass diff 0 (1.09 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-2H]+, Rule of HR False", "193.04285": "Theoretical m/z 193.043003, Mass diff 0 (0.79 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=N, Annotation [C9H10N2OS-H]+, Rule of HR True", "193.10103": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "216.11304": "Theoretical m/z 216.113138, Mass diff 0 (0.45 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-3H]+, Rule of HR True", "218.12866": "Theoretical m/z 218.128788, Mass diff 0 (0.59 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-H]+, Rule of HR True", "249.10548": "Theoretical m/z 249.10561, Mass diff 0 (0.52 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=NC(C)(C)C, Annotation [C13H18N2OS-H]+, Rule of HR True", "290.13165": "Theoretical m/z 290.13216, Mass diff 0.001 (1.76 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2CC, Annotation [C15H21N3OS-H]+, Rule of HR True", "305.15527": "Theoretical m/z 305.15564, Mass diff 0 (1.21 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2C(C)C, Annotation [C16H23N3OS]+, Rule of HR False"}, "num_peaks": "82", "compound_name": "Buprofezin", "retention_time": null, "retention_index": 2197.8, "precursor_mz": 305.15527, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[69.00826, 1355196.0], [69.06979, 1294869.0], [70.07765, 655866.0], [71.99017, 650607.0], [72.08067, 485708.0], [75.01368, 3842790.0], [77.03848, 10972081.0], [78.04633, 1617477.0], [79.05415, 1252347.0], [83.06027, 19009264.0], [84.04433, 7308419.0], [85.07594, 857691.0], [85.10109, 863083.0], [85.96941, 2057480.0], [87.00107, 815754.0], [89.02927, 647408.0], [91.05416, 4251626.0], [92.062, 717069.0], [93.05724, 1367939.0], [94.06505, 868213.0], [95.08544, 439542.0], [97.07595, 1327317.0], [98.0838, 658472.0], [98.09634, 1650335.0], [100.02142, 13444122.0], [101.02482, 798038.0], [101.98814, 2186888.0], [102.01726, 680412.0], [102.99598, 1982333.0], [104.04937, 21201032.0], [105.0572, 38263748.0], [106.06498, 27043344.0], [107.07278, 4008059.0], [109.01055, 645728.0], [111.05518, 618006.0], [114.03712, 547805.0], [115.03233, 12451006.0], [116.0527, 6254160.0], [117.06972, 882516.0], [118.05237, 1127110.0], [119.03644, 13264936.0], [120.03978, 1249149.0], [125.1072, 3025172.0], [129.06966, 952640.0], [130.07754, 468043.0], [131.07619, 8989051.0], [132.08072, 2154241.0], [133.08839, 1222442.0], [136.02141, 1549116.0], [138.037, 425733.0], [139.12282, 2748517.0], [140.1306, 4615958.0], [157.07927, 6574844.0], [158.05064, 1341797.0], [160.05037, 1083310.0], [161.09587, 450188.0], [171.09488, 17857656.0], [172.10262, 19588170.0], [173.10608, 2442936.0], [174.06598, 559025.0], [174.09853, 1518946.0], [175.08643, 39715440.0], [176.08974, 4391454.0], [185.11054, 3581876.0], [189.10205, 600066.0], [190.10986, 6276612.0], [191.11319, 695721.0], [192.03493, 2503641.0], [193.04285, 3629699.0], [193.10103, 797642.0], [194.04613, 411611.0], [216.11304, 1343350.0], [218.12866, 690327.0], [230.12862, 1520914.0], [248.09746, 5890144.0], [249.10548, 10520900.0], [250.10876, 1654261.0], [251.10147, 500988.0], [263.10828, 914593.0], [277.16052, 1711819.0], [290.13165, 473473.0], [305.15527, 1771183.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H13NO2S", "inchikey": "GYSSRZJIHXQEHQ-UHFFFAOYSA-N", "smiles": "CC1=C(SCCO1)C(=O)NC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "86.98994": "Theoretical m/z 86.989915, Mass diff 0 (0.28 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True", "91.05427": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.04949": "Theoretical m/z 92.049472, Mass diff 0 (0.19 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True", "93.05735": "Theoretical m/z 93.057297, Mass diff 0 (0.56 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "115.05425": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "132.04439": "Theoretical m/z 132.044397, Mass diff 0 (0.05 ppm), SMILES O=C(NC1=CC=CC=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True", "143.01614": "Theoretical m/z 143.016132, Mass diff 0 (0.06 ppm), SMILES O=CC1=C(OCCS1)C, Annotation [C6H8O2S-H]+, Rule of HR True", "175.06284": "Theoretical m/z 175.062781, Mass diff 0 (0.34 ppm), SMILES O=C(C=C(O)C)NC1=CC=CC=C1, Annotation [C10H11NO2-2H]+, Rule of HR False", "235.06619": "Theoretical m/z 235.066148, Mass diff 0 (0.18 ppm), SMILES O=C(NC1=CC=CC=C1)C2=C(OCCS2)C, Annotation [C12H13NO2S]+, Rule of HR False"}, "num_peaks": "20", "compound_name": "Carboxin", "retention_time": null, "retention_index": 2221.0, "precursor_mz": 235.06619, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03858, 2239056.0], [86.98994, 21825602.0], [87.99775, 1982824.0], [88.98571, 1033768.0], [91.05427, 1041453.0], [92.04949, 1756900.0], [93.05735, 2717821.0], [115.05425, 1569090.0], [132.04439, 4252006.0], [142.00845, 1473116.0], [143.01614, 93770976.0], [144.01938, 6343194.0], [145.01186, 4541606.0], [175.06284, 991771.0], [190.00829, 1004105.0], [218.03969, 13584838.0], [219.04314, 1551567.0], [235.06619, 40728060.0], [236.06963, 5109536.0], [237.0619, 2110238.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H18O5S", "inchikey": "IRCMYGHHKLLGHV-UHFFFAOYSA-N", "smiles": "CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.08549": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04637": "Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "78.98478": "Theoretical m/z 78.984829, Mass diff 0 (0.62 ppm), SMILES O=S(=O)C, Annotation [CH4O2S-H]+, Rule of HR True", "79.05419": "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "85.10114": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "89.03854": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.0542": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06988": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04129": "Theoretical m/z 94.041313, Mass diff 0 (-0.25 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08549": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "103.05418": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06198": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06984": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04907": "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "109.06477": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "115.05416": "Theoretical m/z 115.054229, Mass diff 0 (0.6 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True", "117.06976": "Theoretical m/z 117.069879, Mass diff 0 (1.02 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.04909": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "121.0647": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.07252": "Theoretical m/z 122.073165, Mass diff 0 (0 ppm), Formula C8H10O", "123.04393": "Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2", "131.04909": "Theoretical m/z 131.049148, Mass diff 0 (0.44 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-5H]+, Rule of HR True", "133.0647": "Theoretical m/z 133.064798, Mass diff 0 (0.73 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True", "134.07248": "Theoretical m/z 134.072623, Mass diff 0 (1.06 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-2H]+, Rule of HR False", "135.08031": "Theoretical m/z 135.080448, Mass diff 0 (1.02 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True", "136.05182": "Theoretical m/z 136.052429, Mass diff 0 (0 ppm), Formula C8H8O2", "137.05962": "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2", "143.04909": "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O", "147.04392": "Theoretical m/z 147.044051, Mass diff 0 (0.89 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-5H]+, Rule of HR True", "149.05966": "Theoretical m/z 149.059701, Mass diff 0 (0.28 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-3H]+, Rule of HR True", "150.06746": "Theoretical m/z 150.067526, Mass diff 0 (0.44 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-2H]+, Rule of HR False", "161.0596": "Theoretical m/z 161.059701, Mass diff 0 (0.63 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-3H]+, Rule of HR True", "163.07518": "Theoretical m/z 163.075351, Mass diff 0 (1.05 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-H]+, Rule of HR True", "179.07016": "Theoretical m/z 179.07027, Mass diff 0 (0.62 ppm), SMILES OC=1C=CC=2OC(O)C(C=2(C=1))(C)C, Annotation [C10H12O3-H]+, Rule of HR True", "201.02148": "Theoretical m/z 201.02161, Mass diff 0 (0.65 ppm), SMILES O=S(=O)(OC1=CC=C(OC)C=C1)C, Annotation [C8H10O4S-H]+, Rule of HR True", "207.1015": "Theoretical m/z 207.101566, Mass diff 0 (0.32 ppm), SMILES OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C, Annotation [C12H16O3-H]+, Rule of HR True", "241.05273": "Theoretical m/z 241.052906, Mass diff 0 (0.73 ppm), SMILES O=S(=O)(OC=1C=CC=2OCC(C=2(C=1))(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True", "286.08679": "Theoretical m/z 286.086945, Mass diff 0 (0.54 ppm), SMILES O=S(=O)(OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C)C, Annotation [C13H18O5S]+, Rule of HR False"}, "num_peaks": "51", "compound_name": "Ethofumesate", "retention_time": null, "retention_index": 1954.4, "precursor_mz": 286.08679, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.08549, 865761.0], [77.03853, 5498833.0], [78.04637, 1365246.0], [78.98478, 842250.0], [79.05419, 8883836.0], [80.05753, 715402.0], [81.06986, 2676462.0], [85.10114, 903865.0], [89.03854, 916264.0], [91.0542, 9292769.0], [92.05755, 869818.0], [93.06988, 864479.0], [94.04129, 1084918.0], [95.08549, 1106636.0], [103.05418, 4161526.0], [104.06198, 700341.0], [105.06984, 18797736.0], [106.07318, 1884048.0], [107.04907, 2753994.0], [109.06477, 3306380.0], [115.05416, 9099168.0], [116.05748, 1180992.0], [117.06976, 839588.0], [119.04909, 2023699.0], [121.0647, 1611190.0], [122.07252, 2102409.0], [123.04393, 3274576.0], [131.04909, 642230.0], [133.0647, 24673474.0], [134.07248, 4586672.0], [135.08031, 2949821.0], [136.05182, 666832.0], [137.05962, 36075832.0], [138.06293, 3112914.0], [143.04909, 3782752.0], [147.04392, 2326643.0], [149.05966, 1580306.0], [150.06746, 1115881.0], [161.0596, 63782424.0], [162.06293, 8898819.0], [163.07518, 10025008.0], [164.07861, 1258435.0], [179.07016, 24611972.0], [180.07346, 2499862.0], [201.02148, 1562419.0], [207.1015, 58338612.0], [208.1048, 7812916.0], [241.05273, 3867648.0], [286.08679, 18776166.0], [287.09027, 2537814.0], [288.0824, 1036230.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H17N3OS", "inchikey": "LMVPQMGRYSRMIW-KRWDZBQOSA-N", "smiles": "CC1(C(=O)N(C(=N1)SC)NC2=CC=CC=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"69.06982": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "71.08547": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04636": "Theoretical m/z 78.046403, Mass diff 0 (0.55 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "79.05417": "Theoretical m/z 79.054228, Mass diff 0 (0.73 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "85.10111": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "91.04161": "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "92.04941": "Theoretical m/z 92.049472, Mass diff 0 (0.68 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True", "93.05727": "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "99.11674": "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15", "102.04636": "Theoretical m/z 102.046398, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False", "103.05415": "Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.06195": "Theoretical m/z 104.062048, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-2H]+, Rule of HR False", "105.06982": "Theoretical m/z 105.069873, Mass diff 0 (0.51 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True", "106.06507": "Theoretical m/z 106.065128, Mass diff 0 (0.55 ppm), SMILES NCC1=CC=CC=C1, Annotation [C7H9N-H]+, Rule of HR True", "113.13237": "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17", "118.06498": "Theoretical m/z 118.065126, Mass diff 0 (1.23 ppm), SMILES NC(C1=CC=CC=C1)C, Annotation [C8H11N-3H]+, Rule of HR True", "119.06025": "Theoretical m/z 119.060373, Mass diff 0 (1.03 ppm), SMILES C1=CC=C(C=C1)NNC, Annotation [C7H10N2-3H]+, Rule of HR True", "121.01054": "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S", "129.04457": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "130.06502": "Theoretical m/z 130.065118, Mass diff 0 (0.75 ppm), SMILES N(=C)C(C1=CC=CC=C1)C, Annotation [C9H11N-3H]+, Rule of HR True", "131.06024": "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2", "133.06467": "Theoretical m/z 133.064792, Mass diff 0 (0.92 ppm), SMILES O=CC(C1=CC=CC=C1)C, Annotation [C9H10O-H]+, Rule of HR True", "146.05989": "Theoretical m/z 146.060037, Mass diff 0 (1.01 ppm), SMILES O=C(N)C(C1=CC=CC=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True", "162.03708": "Theoretical m/z 162.037195, Mass diff 0 (0.71 ppm), SMILES N(=CS)C(C1=CC=CC=C1)C, Annotation [C9H11NS-3H]+, Rule of HR True", "163.03226": "Theoretical m/z 163.032994, Mass diff 0 (0 ppm), Formula C8H7N2S", "180.0806": "Theoretical m/z 180.08078, Mass diff 0 (-1 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "191.06355": "Theoretical m/z 191.063745, Mass diff 0 (1.02 ppm), SMILES N(=C(N)SC)C(C1=CC=CC=C1)C, Annotation [C10H14N2S-3H]+, Rule of HR True", "194.09631": "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N", "206.07457": "Theoretical m/z 206.07464, Mass diff 0 (0.34 ppm), SMILES N(=C(NN)SC)C(C1=CC=CC=C1)C, Annotation [C10H15N3S-3H]+, Rule of HR True", "209.10724": "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2", "223.08647": "Theoretical m/z 223.086587, Mass diff 0 (0.53 ppm), SMILES O=C(NNC1=CC=CC=C1)CC2=CC=CC=C2, Annotation [C14H14N2O-3H]+, Rule of HR True", "237.10208": "Theoretical m/z 237.102243, Mass diff 0 (0.69 ppm), SMILES O=C(NNC1=CC=CC=C1)C(C2=CC=CC=C2)C, Annotation [C15H16N2O-3H]+, Rule of HR True", "253.06654": "Theoretical m/z 253.068711, Mass diff 0.002 (0 ppm), Formula C16H13OS", "268.09": "Theoretical m/z 268.090295, Mass diff 0 (1.1 ppm), SMILES N(=C(NNC1=CC=CC=C1)S)C(C2=CC=CC=C2)C, Annotation [C15H17N3S-3H]+, Rule of HR True", "311.10815": "Theoretical m/z 311.108674, Mass diff 0.001 (1.68 ppm), SMILES O=C3N(NC1=CC=CC=C1)C(=NC3(C2=CC=CC=C2)C)SC, Annotation [C17H17N3OS]+, Rule of HR False"}, "num_peaks": "48", "compound_name": "Fenamidone", "retention_time": null, "retention_index": 2516.1, "precursor_mz": 311.10815, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[69.06982, 2282108.0], [71.08547, 6487670.0], [77.03851, 17415344.0], [78.04636, 4880671.0], [79.05417, 1316675.0], [85.10111, 8420531.0], [91.04161, 18427032.0], [92.04941, 7277821.0], [93.05727, 3978164.0], [99.11674, 2328901.0], [102.04636, 1350028.0], [103.05415, 17174370.0], [104.06195, 9726849.0], [105.06982, 8156076.0], [106.06507, 1589715.0], [113.13237, 1360232.0], [118.06498, 7179476.0], [119.06025, 1747935.0], [121.01054, 6952288.0], [129.04457, 2381139.0], [130.06502, 2036222.0], [131.06024, 1694144.0], [132.05687, 5223785.0], [133.06467, 1497173.0], [146.05989, 1635793.0], [162.03708, 6358848.0], [163.03226, 2270290.0], [180.0806, 5085106.0], [191.06355, 1931709.0], [194.09631, 2147028.0], [195.09154, 2761186.0], [206.07457, 32152276.0], [207.07802, 3378894.0], [209.10724, 7216709.0], [210.11507, 16279203.0], [211.11832, 2385281.0], [223.08647, 7150340.0], [237.10208, 73182472.0], [238.10997, 95774784.0], [239.11317, 16036299.0], [240.11644, 1359291.0], [253.06654, 1780430.0], [268.09, 129797872.0], [269.09351, 20215544.0], [270.08588, 6998940.0], [283.11356, 8692036.0], [284.11704, 1569478.0], [311.10815, 1417036.0]]}], "queries": 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--- a/test-data/similarity/scores_test5_out.json Thu May 25 09:06:20 2023 +0000 +++ b/test-data/similarity/scores_test5_out.json Tue Jun 27 14:29:16 2023 +0000 @@ -1,1 +1,1 @@ -{"__Scores__": true, "similarity_function": {"__Similarity__": "ModifiedCosine", "tolerance": 0.1, "mz_power": 0.0, "intensity_power": 1.0}, "is_symmetric": true, "references": [{"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "CSHWQDPOILHKBI-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "125.03855": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "249.07072": "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9", "252.09323": "Theoretical m/z 252.093354, Mass diff 0 (0.49 ppm), SMILES C1=CC=2C=CC=C3C4=CC=CC5=CC=CC(C(=C1)C23)=C54, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Perylene", "retention_time": null, "retention_index": 2886.9, "precursor_mz": 252.09323, "collision_energy": "70eV", "peaks_json": [[112.03071, 49892.0], [113.03854, 87510.0], [124.03076, 100146.0], [124.53242, 24923.0], [125.03855, 179254.0], [125.54019, 49039.0], [126.04636, 131679.0], [126.54804, 36313.0], [222.04645, 28905.0], [224.06192, 55632.0], [226.04175, 37413.0], [246.04646, 23286.0], [248.06204, 140007.0], [249.07072, 62236.0], [250.07765, 641789.0], [251.07967, 137600.0], [252.09323, 1955166.0], [253.09656, 402252.0], [254.09985, 39987.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.062": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06982": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.0775": "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "collision_energy": "70eV", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 1751846.0], [178.0775, 13724432.0], [179.08078, 2250119.0], [180.08412, 138203.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03077": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02297": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06204": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06984": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07754": "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "collision_energy": "70eV", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H10", "inchikey": "CWRYPZZKDGJXCA-UHFFFAOYSA-N", "inchi": "", "smiles": "C1CC2=C3C1=CC=CC3=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "86.01508": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02293": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "151.05418": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06969": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "154.07741": "Theoretical m/z 154.077698, Mass diff 0 (1.87 ppm), SMILES C=1C=C2C=CC=C3C2=C(C1)CC3, Annotation [C12H10]+, Rule of HR False"}, "num_peaks": "18", "compound_name": "Acenaphthene", "retention_time": null, "retention_index": 1528.3, "precursor_mz": 154.07741, "collision_energy": "70eV", "peaks_json": [[74.01509, 295758.0], [75.02295, 509657.0], [76.03075, 1635356.0], [76.53242, 205544.0], [86.01508, 191522.0], [87.02293, 327509.0], [98.01508, 227977.0], [126.04635, 562426.0], [150.04636, 1619866.0], [151.05418, 1937000.0], [152.06194, 9114349.0], [153.06969, 18918992.0], [154.07741, 12248891.0], [155.0808, 1483779.0], [165.06972, 206834.0], [167.08536, 417705.0], [169.06462, 800183.0], [179.0602, 516826.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.02299": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "87.02298": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03079": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03863": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "176.06194": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07756": "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "collision_energy": "70eV", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], [101.03863, 381288.0], [150.04642, 86059.0], [174.04634, 246963.0], [176.06194, 141676.0], [198.0464, 244370.0], [199.05429, 285767.0], [200.06207, 1958890.0], [201.06982, 1103710.0], [202.07756, 8104188.0], [203.08084, 1377015.0], [204.08421, 98067.0], [219.08043, 186623.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.02299": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.0308": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03864": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07759": "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "collision_energy": "70eV", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"88.03077": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "101.03861": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06976": "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True", "176.06192": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "189.06972": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06986": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "213.06973": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.08548": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "227.08588": "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11", "230.10886": "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "collision_energy": "70eV", "peaks_json": [[88.03077, 233962.0], [101.03861, 353544.0], [113.03854, 437845.0], [115.05423, 690291.0], [128.062, 293046.0], [151.05412, 266397.0], [152.06195, 961184.0], [153.06976, 409346.0], [176.06192, 232793.0], [189.06972, 408734.0], [200.0619, 342984.0], [201.06986, 238974.0], [202.07758, 1292332.0], [203.08093, 374439.0], [213.06973, 256631.0], [215.08548, 1220866.0], [216.08881, 217320.0], [224.062, 181393.0], [226.07771, 1503774.0], [227.08588, 1198323.0], [228.09344, 2885510.0], [229.10123, 1791323.0], [230.10886, 17890056.0], [231.11214, 3536976.0], [232.11542, 320231.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "inchi": "", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "163.05408": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05406": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06969": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06973": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "233.04245": "Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S", "234.04965": "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False"}, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "collision_energy": "70eV", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "inchi": "", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"163.05414": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05412": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06975": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "211.05426": "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7", "213.0699": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.0855": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "216.09326": "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "collision_energy": "70eV", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "FTOVXSOBNPWTSH-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.03859": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "223.05458": "Theoretical m/z 223.054775, Mass diff 0 (0 ppm), Formula C18H7", "225.07063": "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9", "249.07106": "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9", "252.09328": "Theoretical m/z 252.093354, Mass diff 0 (0.29 ppm), SMILES C=1C=CC2=C(C1)C=C3C4=CC=CC=C4C5=CC=CC2=C53, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Benzofluoranthene", "retention_time": null, "retention_index": 2770.0, "precursor_mz": 252.09328, "collision_energy": "70eV", "peaks_json": [[112.03078, 92832.0], [113.03859, 111932.0], [124.03081, 93226.0], [126.04643, 123459.0], [126.5481, 43989.0], [222.04648, 29360.0], [223.05458, 29402.0], [224.06206, 107836.0], [225.04291, 45245.0], [225.07063, 30771.0], [226.07773, 74947.0], [249.07106, 46911.0], [250.07774, 435201.0], [252.09328, 2652227.0], [253.0966, 577732.0], [254.09994, 44174.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "HAXBIWFMXWRORI-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=CC3=C(C=C2C=C1)C1=C2C3=CC=CC2=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.03858": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "125.03863": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "225.0706": "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9", "249.07095": "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9", "252.09329": "Theoretical m/z 252.093354, Mass diff 0 (0.25 ppm), SMILES C=1C=CC=2C=C3C4=CC=CC5=CC=CC(C3=CC2C1)=C54, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "18", "compound_name": "Benzo(k)fluoranthene", "retention_time": null, "retention_index": 2777.2, "precursor_mz": 252.09329, "collision_energy": "70eV", "peaks_json": [[112.03078, 43044.0], [113.03858, 75085.0], [124.03078, 45022.0], [125.03863, 78398.0], [126.04642, 94362.0], [126.5481, 27102.0], [222.04645, 16068.0], [224.06206, 60746.0], [225.04289, 19883.0], [225.0706, 22970.0], [226.07776, 28424.0], [248.06213, 85720.0], [249.07095, 36042.0], [250.07776, 357881.0], [251.08008, 71136.0], [252.09329, 1507960.0], [253.09663, 333537.0], [254.09987, 34334.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H12", "inchikey": "SXQBHARYMNFBPS-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC2=C4C(C=CC(C=C1)=C34)=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "125.03858": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "137.03859": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "273.07108": "Theoretical m/z 273.070425, Mass diff -0.001 (0 ppm), Formula C22H9", "276.09332": "Theoretical m/z 276.093354, Mass diff 0 (0.12 ppm), SMILES C1=CC=C2C(=C1)C3=CC=C4C=CC5=CC=CC=6C=C2C3=C4C56, Annotation [C22H12]+, Rule of HR False"}, "num_peaks": "22", "compound_name": "Indeno[1,2,3-cd]pyrene", "retention_time": null, "retention_index": 3177.0, "precursor_mz": 276.09332, "collision_energy": "70eV", "peaks_json": [[95.08554, 20412.0], [124.03075, 22679.0], [125.03858, 16093.0], [136.03075, 39462.0], [136.53239, 12619.0], [137.03859, 85814.0], [137.54018, 11865.0], [138.04637, 50505.0], [138.54802, 24913.0], [225.04285, 90200.0], [227.02208, 36290.0], [239.09486, 10575.0], [248.06212, 22915.0], [265.01981, 10364.0], [266.99915, 13104.0], [272.06207, 55232.0], [273.07108, 19727.0], [274.07782, 190377.0], [275.08582, 65296.0], [276.09332, 1030151.0], [277.09662, 241507.0], [300.06079, 11698.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H14", "inchikey": "LHRCREOYAASXPZ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=CC=C3C=C4C(C=CC5=CC=CC=C45)=CC3=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.03861": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "125.0386": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "137.03862": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "139.05423": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "278.10898": "Theoretical m/z 278.10901, Mass diff 0 (0.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=C4C(C=CC=5C=CC=CC54)=CC32, Annotation [C22H14]+, Rule of HR False"}, "num_peaks": "22", "compound_name": "Dibenzanthracene", "retention_time": null, "retention_index": 3190.5, "precursor_mz": 278.10898, "collision_energy": "70eV", "peaks_json": [[112.03078, 35542.0], [113.03861, 57361.0], [124.03078, 50346.0], [125.0386, 90574.0], [126.04641, 48964.0], [137.03862, 111686.0], [137.54018, 35297.0], [138.04643, 203273.0], [138.54787, 45930.0], [139.05423, 182813.0], [139.55591, 42422.0], [209.01161, 45566.0], [248.06212, 52585.0], [250.07777, 82835.0], [252.09337, 49835.0], [274.07788, 170654.0], [275.08099, 59949.0], [276.09341, 448922.0], [277.0958, 79173.0], [278.10898, 3045891.0], [279.11237, 717099.0], [280.11584, 67309.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9Cl5O", "inchikey": "UOAMTSKGCBMZTC-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01508": "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "78.0464": "Theoretical m/z 78.046403, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "79.05421": "Theoretical m/z 79.054228, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "88.03069": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "95.0491": "Theoretical m/z 95.049141, Mass diff 0 (-0.43 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "103.0542": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06203": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "107.04919": "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "116.06201": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "121.06471": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "129.01012": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "138.99445": "Theoretical m/z 138.994516, Mass diff 0 (0.47 ppm), SMILES *C(*)(O)C1=CC=C(Cl)C=C1, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00565": "Theoretical m/z 139.008131, Mass diff 0.002 (0 ppm), Formula C5H9Cl2", "163.05411": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "176.06165": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03062": "Theoretical m/z 199.030908, Mass diff 0 (1.45 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C2=CC=C(Cl)C=C2, Annotation [C13H11Cl-3H]+, Rule of HR True", "251.00234": "Theoretical m/z 251.002491, Mass diff 0 (0.6 ppm), SMILES *C(O)(C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2, Annotation [C13H10Cl2O-H]+, Rule of HR True"}, "num_peaks": "68", "compound_name": "Dicofol", "retention_time": null, "retention_index": 2379.7, "precursor_mz": 360.62118, "collision_energy": "70eV", "peaks_json": [[70.07758, 1205.0], [73.04679, 1618.0], [74.01508, 6661.0], [75.02293, 13629.0], [78.0464, 5633.0], [79.05421, 6749.0], [79.92561, 4789.0], [81.52682, 3711.0], [81.92353, 1082.0], [82.53467, 1126.0], [88.03069, 1627.0], [93.9413, 1127.0], [95.0491, 2073.0], [95.08553, 2939.0], [98.01522, 1558.0], [103.0542, 2460.0], [104.06203, 1110.0], [106.07768, 1781.0], [107.04919, 1401.0], [112.00734, 1397.0], [116.06201, 2173.0], [118.99774, 1106.0], [119.08553, 1127.0], [120.97711, 1315.0], [121.06471, 2671.0], [123.11658, 1300.0], [126.04638, 2864.0], [129.01012, 5372.0], [133.01318, 2948.0], [135.0625, 2520.0], [135.1167, 2172.0], [138.99445, 45070.0], [139.00565, 8682.0], [140.9915, 26059.0], [142.00615, 1749.0], [147.08018, 2601.0], [150.04419, 2930.0], [153.00326, 1740.0], [155.08543, 1849.0], [159.11668, 1461.0], [163.05411, 13876.0], [164.06198, 9135.0], [168.08856, 1454.0], [169.03448, 2253.0], [171.95169, 1244.0], [175.14772, 1364.0], [176.06165, 9902.0], [196.97522, 1360.0], [199.03062, 14723.0], [221.08421, 2564.0], [223.06361, 1133.0], [225.04277, 7546.0], [228.02126, 3568.0], [229.00108, 2533.0], [230.99824, 1117.0], [251.00234, 104885.0], [251.85996, 1664.0], [252.99939, 65587.0], [254.00272, 10181.0], [265.0195, 1496.0], [266.99884, 2730.0], [281.05069, 2669.0], [299.06149, 3239.0], [324.98612, 1665.0], [359.02802, 1144.0], [360.0278, 1064.0], [387.00278, 1743.0], [401.05405, 1386.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H10O", "inchikey": "RWCCWEUUXYIKHB-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C(C1=CC=CC=C1)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08551": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "76.03075": "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03347": "Theoretical m/z 105.033489, Mass diff 0 (0.18 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "107.08548": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "143.08542": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "153.06973": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.06975": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06461": "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O", "181.06461": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07237": "Theoretical m/z 182.072617, Mass diff 0 (1.36 ppm), SMILES O=C(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C13H10O]+, Rule of HR False"}, "num_peaks": "26", "compound_name": "Benzophenone", "retention_time": null, "retention_index": 1659.6, "precursor_mz": 182.07237, "collision_energy": "70eV", "peaks_json": [[71.08551, 165195.0], [74.01508, 132161.0], [75.02605, 76412.0], [76.03075, 189457.0], [77.03854, 2828210.0], [78.04192, 184114.0], [95.04913, 741441.0], [96.05244, 51218.0], [105.03347, 4731062.0], [106.0368, 312683.0], [107.08548, 75829.0], [126.04633, 59227.0], [143.08542, 59751.0], [151.02399, 81842.0], [152.0619, 408670.0], [153.06973, 269014.0], [154.07753, 163239.0], [165.06975, 87444.0], [169.06461, 89550.0], [171.11665, 96789.0], [181.06461, 2793537.0], [182.07237, 3111469.0], [183.07573, 414740.0], [223.06351, 69496.0], [227.02197, 62326.0], [299.06146, 94478.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O", "inchikey": "WXPWZZHELZEVPO-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03848": "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04632": "Theoretical m/z 78.046403, Mass diff 0 (1.06 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "89.03848": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04635": "Theoretical m/z 90.046401, Mass diff 0 (0.56 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05412": "Theoretical m/z 91.054226, Mass diff 0 (1.16 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04905": "Theoretical m/z 95.049141, Mass diff 0 (-0.96 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03339": "Theoretical m/z 105.033489, Mass diff 0 (0.94 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "109.06468": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "115.05405": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04899": "Theoretical m/z 119.049144, Mass diff 0 (1.3 ppm), SMILES *C(=O)C1=CC=C(C=C1)C, Annotation [C8H8O-H]+, Rule of HR True", "153.06952": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.0696": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.08519": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "181.06439": "Theoretical m/z 181.064792, Mass diff 0 (2.22 ppm), SMILES *C1=CC=C(C=C1)C(=O)C=2C=CC=CC2, Annotation [C13H10O-H]+, Rule of HR True", "195.08009": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "196.08788": "Theoretical m/z 196.088273, Mass diff 0 (2 ppm), SMILES O=C(C=1C=CC=CC1)C2=CC=C(C=C2)C, Annotation [C14H12O]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "4-Methylbenzophenone", "retention_time": null, "retention_index": 1786.6, "precursor_mz": 196.08788, "collision_energy": "70eV", "peaks_json": [[77.03848, 637746.0], [78.04632, 54478.0], [89.03848, 232060.0], [90.04635, 66496.0], [91.05412, 1468510.0], [92.05748, 110229.0], [95.04905, 221257.0], [96.03372, 103955.0], [105.03339, 718545.0], [106.03673, 59021.0], [109.06468, 343607.0], [115.05405, 64684.0], [119.04899, 4571288.0], [120.05232, 387036.0], [152.06174, 206442.0], [153.06952, 120073.0], [164.06168, 48032.0], [165.0696, 296941.0], [166.07284, 70774.0], [167.08519, 101912.0], [181.06439, 2728311.0], [182.06775, 379502.0], [195.08009, 108307.0], [196.08788, 789222.0], [197.09122, 114580.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H3Br3O", "inchikey": "BSWWXRFVMJHFBN-UHFFFAOYSA-N", "inchi": "", "smiles": "OC1=C(Br)C=C(Br)C=C1Br", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01511": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "78.91777": "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br", "116.93339": "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br", "138.91742": "Theoretical m/z 138.918337, Mass diff 0 (0 ppm), Formula C5Br", "140.93335": "Theoretical m/z 140.933987, Mass diff 0 (0 ppm), Formula C5H2Br", "158.9437": "Theoretical m/z 158.944552, Mass diff 0 (0 ppm), Formula C5H4BrO", "194.84375": "Theoretical m/z 194.844499, Mass diff 0 (0 ppm), Formula C3HBr2", "198.83971": "Theoretical m/z 198.839414, Mass diff -0.001 (0 ppm), Formula C2HBr2O", "220.85945": "Theoretical m/z 220.860149, Mass diff 0 (0 ppm), Formula C5H3Br2", "224.85535": "Theoretical m/z 224.855064, Mass diff -0.001 (0 ppm), Formula C4H3Br2O", "302.76596": "Theoretical m/z 302.765576, Mass diff -0.001 (0 ppm), Formula C4H2Br3O", "327.77258": "Theoretical m/z 327.772858, Mass diff 0 (0.85 ppm), SMILES BrC=1C=C(Br)C(O)=C(Br)C1, Annotation [C6H3Br3O]+, Rule of HR False"}, "num_peaks": "85", "compound_name": "2,4,6-Tribromophenol", "retention_time": null, "retention_index": 1677.9, "precursor_mz": 327.77258, "collision_energy": "70eV", "peaks_json": [[72.08886, 13064.0], [74.01511, 9621.0], [77.03856, 32167.0], [78.91777, 16718.0], [79.05422, 58824.0], [80.91577, 27550.0], [81.06988, 13820.0], [82.07769, 37606.0], [83.08549, 15743.0], [86.10449, 13020.0], [90.01006, 34871.0], [91.05424, 86976.0], [92.06204, 56863.0], [93.0699, 267355.0], [94.04133, 31807.0], [95.08553, 36179.0], [96.09334, 15184.0], [97.10117, 15355.0], [107.0855, 90059.0], [108.09332, 12041.0], [109.10118, 20245.0], [110.10893, 12902.0], [111.11681, 14800.0], [115.92555, 13025.0], [116.04942, 16767.0], [116.93339, 18978.0], [117.06982, 16711.0], [117.92346, 10616.0], [118.06501, 26323.0], [118.9314, 17413.0], [119.08547, 15368.0], [121.1011, 12148.0], [122.10892, 58838.0], [125.13243, 20715.0], [128.06198, 9673.0], [130.06497, 10507.0], [132.09325, 8587.0], [138.91742, 11632.0], [139.92552, 14985.0], [140.93335, 235620.0], [141.93677, 35524.0], [142.93132, 228564.0], [143.08545, 6890.0], [143.93459, 18952.0], [144.09325, 7202.0], [149.04477, 10957.0], [154.07745, 7390.0], [157.93604, 20018.0], [158.9437, 14518.0], [159.93404, 21665.0], [160.9418, 15633.0], [169.10104, 19041.0], [169.93597, 46905.0], [171.93398, 52591.0], [184.12454, 11352.0], [185.13236, 11329.0], [194.84375, 9627.0], [196.84166, 17378.0], [198.83971, 9209.0], [209.01148, 10219.0], [209.13217, 7603.0], [219.85167, 29381.0], [220.85945, 73926.0], [221.84961, 51818.0], [222.85744, 116586.0], [223.84756, 31566.0], [224.85535, 58582.0], [225.04277, 9999.0], [247.84653, 53226.0], [248.85477, 21335.0], [249.84448, 114206.0], [250.85266, 42020.0], [251.84236, 70157.0], [252.8506, 23418.0], [253.8578, 6994.0], [300.768, 16119.0], [302.76596, 16880.0], [327.77258, 219979.0], [328.77554, 19358.0], [329.77054, 674159.0], [330.77386, 48668.0], [331.76843, 631579.0], [332.77176, 44568.0], [333.76639, 208218.0], [334.76987, 12847.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H4Cl2N2O2", "inchikey": "BIXZHMJUSMUDOQ-UHFFFAOYSA-N", "inchi": "", "smiles": "NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98383": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "90.03374": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "96.98386": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "111.99465": "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN", "123.9947": "Theoretical m/z 123.994851, Mass diff 0 (1.22 ppm), SMILES *C=1C=C(*)C(N)=C(Cl)C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "132.96051": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "139.98952": "Theoretical m/z 139.989768, Mass diff 0 (1.77 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO-2H]+, Rule of HR False", "142.0052": "Theoretical m/z 142.005418, Mass diff 0 (1.53 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO]+, Rule of HR False", "147.97133": "Theoretical m/z 147.972079, Mass diff 0 (0 ppm), Formula C5H4Cl2N", "159.97116": "Theoretical m/z 159.971531, Mass diff 0 (2.32 ppm), SMILES *C=1C=C(Cl)C(N)=C(Cl)C1, Annotation [C6H5Cl2N-H]+, Rule of HR True", "175.9661": "Theoretical m/z 175.966447, Mass diff 0 (1.97 ppm), SMILES *C1=C(Cl)C=C(C=C1Cl)[N+](*)=O, Annotation [C6H4Cl2NO]+, Rule of HR False", "205.96413": "Theoretical m/z 205.964432, Mass diff 0 (1.47 ppm), SMILES O=[N+]([O-])C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C6H4Cl2N2O2]+, Rule of HR False"}, "num_peaks": "94", "compound_name": "2,6-Dichloro-4-nitroaniline", "retention_time": null, "retention_index": 1755.7, "precursor_mz": 205.96413, "collision_energy": "70eV", "peaks_json": [[70.07762, 1519.0], [72.08874, 7534.0], [72.98383, 10397.0], [78.91771, 2501.0], [80.06195, 1467.0], [81.0698, 14405.0], [82.07758, 1590.0], [82.53455, 1148.0], [86.10443, 6354.0], [87.04401, 3042.0], [89.03846, 5235.0], [90.03374, 9092.0], [93.94112, 2747.0], [94.04125, 5645.0], [96.09324, 9043.0], [96.98386, 33627.0], [98.98094, 5844.0], [99.08028, 1767.0], [99.11669, 5294.0], [100.12, 1097.0], [106.07764, 3461.0], [108.09319, 1158.0], [110.10886, 6545.0], [111.99465, 2650.0], [113.13227, 9708.0], [118.07741, 2303.0], [121.10098, 1387.0], [122.1088, 1776.0], [123.11662, 1916.0], [123.9947, 58628.0], [125.00256, 5343.0], [125.99171, 21401.0], [127.05412, 1267.0], [127.148, 6527.0], [132.96051, 14383.0], [134.95746, 10229.0], [138.14004, 1057.0], [139.05399, 1565.0], [139.14784, 2972.0], [139.98952, 1611.0], [142.0052, 3255.0], [147.11653, 3342.0], [147.97133, 20218.0], [149.13222, 2859.0], [149.96834, 14443.0], [150.14003, 1526.0], [151.96526, 1042.0], [153.02039, 2533.0], [153.16336, 993.0], [156.09297, 5180.0], [159.11659, 3017.0], [159.97116, 21720.0], [160.12431, 1207.0], [161.96817, 11623.0], [163.14796, 922.0], [169.10082, 17437.0], [170.10443, 1813.0], [174.12767, 1171.0], [175.9661, 91344.0], [176.96936, 2540.0], [177.96314, 50607.0], [179.17888, 1005.0], [179.96002, 5775.0], [184.08792, 4477.0], [185.13203, 3893.0], [189.16328, 1707.0], [189.96899, 5264.0], [191.08481, 2848.0], [192.00021, 1659.0], [195.11664, 1056.0], [197.04445, 1488.0], [198.13983, 4526.0], [205.96413, 50645.0], [206.96736, 940.0], [207.96118, 32753.0], [208.0316, 2379.0], [209.13228, 1133.0], [209.95816, 1972.0], [210.01059, 3054.0], [211.06015, 4292.0], [217.19478, 1854.0], [229.19513, 1241.0], [231.21069, 1170.0], [232.21797, 4434.0], [266.99866, 4275.0], [285.00928, 5158.0], [325.98483, 988.0], [329.01407, 1954.0], [330.95914, 1905.0], [416.10773, 1365.0], [418.99442, 2957.0], [429.0878, 2453.0], [475.07263, 1159.0], [535.10876, 952.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H12", "inchikey": "DOWJXOHBNXRUOD-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C2C=CC3=CC=CC=C3C2=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "151.05411": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "163.05417": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "176.06192": "Theoretical m/z 176.062048, Mass diff 0 (0.73 ppm), SMILES *C1=CC=CC2=C1C=CC=3C=CC=CC32, Annotation [C14H10-2H]+, Rule of HR False", "187.05421": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06987": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "191.0854": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "192.09314": "Theoretical m/z 192.093354, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC3=C2C=CC=C3C, Annotation [C15H12]+, Rule of HR False"}, "num_peaks": "27", "compound_name": "1-Methylphenanthrene", "retention_time": null, "retention_index": 1967.3, "precursor_mz": 192.09314, "collision_energy": "70eV", "peaks_json": [[81.52688, 156138.0], [82.53469, 149017.0], [87.02295, 80414.0], [93.52692, 194930.0], [94.53471, 563090.0], [95.03639, 154028.0], [96.03387, 133162.0], [108.03385, 81225.0], [115.05428, 76529.0], [139.0542, 113921.0], [150.04642, 119362.0], [151.05411, 64375.0], [152.062, 120785.0], [162.04634, 80253.0], [163.05417, 339482.0], [164.06197, 278118.0], [165.06982, 1216416.0], [166.07321, 178307.0], [176.06192, 211960.0], [187.05421, 331565.0], [188.06201, 276368.0], [189.06987, 2666388.0], [190.07762, 1522730.0], [191.0854, 5124996.0], [192.09314, 6308095.0], [193.09648, 951522.0], [194.09988, 73655.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3O2", "inchikey": "XEFQLINVKFYRCS-UHFFFAOYSA-N", "inchi": "", "smiles": "OC1=C(OC2=CC=C(Cl)C=C2Cl)C=CC(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01516": "Theoretical m/z 74.015103, Mass diff 0 (0.78 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "77.03861": "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "79.0543": "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True", "87.04412": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "99.04417": "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2", "108.98403": "Theoretical m/z 108.983957, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(Cl)C=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "114.99461": "Theoretical m/z 114.995067, Mass diff 0 (0 ppm), Formula C5H4ClO", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "131.99739": "Theoretical m/z 132, Mass diff 0.002 (0 ppm), Formula C11", "132.96074": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.98941": "Theoretical m/z 142.989429, Mass diff 0 (0.13 ppm), SMILES *OC1=CC=C(Cl)C=C1O, Annotation [C6H5ClO2-H]+, Rule of HR True", "155.04933": "Theoretical m/z 155.04969, Mass diff 0 (0 ppm), Formula C11H7O", "172.96693": "Theoretical m/z 172.969158, Mass diff 0.002 (0 ppm), Formula C5H8Cl3", "189.01002": "Theoretical m/z 189.010717, Mass diff 0 (0 ppm), Formula C11H6ClO", "192.98048": "Theoretical m/z 192.98231, Mass diff 0.001 (0 ppm), Formula C7H7Cl2O2", "200.97318": "Theoretical m/z 200.974332, Mass diff 0.001 (0 ppm), Formula C11H2ClO2", "217.00513": "Theoretical m/z 217.00509, Mass diff 0 (0.18 ppm), SMILES *C1=CC=C(OC2=CC=C(Cl)C=C2O)C(*)=C1, Annotation [C12H9ClO2-3H]+, Rule of HR True", "252.98207": "Theoretical m/z 252.981769, Mass diff 0 (1.19 ppm), SMILES *C1=CC(Cl)=CC=C1OC2=CC=C(Cl)C=C2O, Annotation [C12H8Cl2O2-H]+, Rule of HR True", "287.95074": "Theoretical m/z 287.950623, Mass diff 0 (0.41 ppm), SMILES ClC1=CC=C(OC2=CC=C(Cl)C=C2O)C(Cl)=C1, Annotation [C12H7Cl3O2]+, Rule of HR False"}, "num_peaks": "93", "compound_name": "Triclosan", "retention_time": null, "retention_index": 2122.8, "precursor_mz": 287.95074, "collision_energy": "70eV", "peaks_json": [[73.04685, 16633.0], [74.01516, 13175.0], [75.02615, 14958.0], [76.03084, 2431.0], [77.03861, 3137.0], [79.0543, 13330.0], [79.92556, 1179.0], [80.91583, 4514.0], [81.06997, 2815.0], [81.92362, 2482.0], [83.08562, 8252.0], [85.99185, 17787.0], [87.04412, 13473.0], [89.03864, 4033.0], [92.05759, 4560.0], [93.94132, 1246.0], [97.9918, 1979.0], [99.04417, 4352.0], [101.05977, 6972.0], [108.98403, 12560.0], [109.1012, 3077.0], [113.98679, 17617.0], [114.99461, 28853.0], [115.05424, 2524.0], [115.9839, 2684.0], [116.06207, 2004.0], [116.99161, 10363.0], [117.06992, 1298.0], [118.07759, 1860.0], [119.08554, 1861.0], [121.06488, 2984.0], [129.06981, 1717.0], [131.0856, 1295.0], [131.99739, 2103.0], [132.96074, 5163.0], [133.10126, 1305.0], [136.0883, 1223.0], [141.0697, 2440.0], [142.98941, 9641.0], [143.1067, 7522.0], [145.96848, 47289.0], [147.06569, 2189.0], [147.96553, 37978.0], [148.96875, 1227.0], [149.96256, 6569.0], [152.06203, 2854.0], [155.04933, 13762.0], [157.12207, 2282.0], [161.96344, 3200.0], [162.02301, 8798.0], [163.9605, 3363.0], [165.06985, 2684.0], [169.03465, 2190.0], [171.95177, 1154.0], [172.96693, 2603.0], [173.94983, 2545.0], [178.07754, 1113.0], [181.06474, 2727.0], [183.08048, 3810.0], [184.0882, 1266.0], [185.15334, 1211.0], [189.01002, 12766.0], [192.98048, 1117.0], [193.04993, 1148.0], [195.9839, 1406.0], [196.97514, 1406.0], [197.13252, 1603.0], [200.97318, 1653.0], [208.03184, 1515.0], [211.06055, 4096.0], [217.00513, 6298.0], [218.01298, 76295.0], [219.01636, 12735.0], [220.01001, 31464.0], [221.0136, 5755.0], [239.09511, 4953.0], [241.09172, 1803.0], [241.21603, 1715.0], [251.97409, 17726.0], [252.98207, 27700.0], [253.97113, 13178.0], [254.97897, 19161.0], [255.2321, 7201.0], [265.01981, 1155.0], [266.99933, 2349.0], [283.0307, 3000.0], [287.00674, 2282.0], [287.95074, 105160.0], [288.95429, 9821.0], [289.94778, 99377.0], [290.95123, 15124.0], [291.94488, 25350.0], [400.98502, 2332.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H11N3O", "inchikey": "MCPKSFINULVDNX-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03082": "Theoretical m/z 76.030753, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.03864": "Theoretical m/z 77.038578, Mass diff 0 (0.81 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04651": "Theoretical m/z 78.046403, Mass diff 0 (1.37 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "91.04177": "Theoretical m/z 91.041647, Mass diff 0 (1.35 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-2H]+, Rule of HR False", "92.04958": "Theoretical m/z 92.049472, Mass diff 0 (1.17 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-H]+, Rule of HR True", "93.05743": "Theoretical m/z 93.057297, Mass diff 0 (1.42 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N]+, Rule of HR False", "94.04144": "Theoretical m/z 94.041313, Mass diff 0 (1.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.04927": "Theoretical m/z 95.049141, Mass diff 0 (1.36 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.07001": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05433": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04771": "Theoretical m/z 119.047799, Mass diff 0 (0.75 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3]+, Rule of HR False", "120.05561": "Theoretical m/z 120.055624, Mass diff 0 (0.12 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True", "128.0621": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "130.06523": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "141.06995": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "154.06519": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06044": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "166.06523": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "168.08078": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "180.08086": "Theoretical m/z 180.08078, Mass diff 0 (0.44 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "182.0601": "Theoretical m/z 182.060589, Mass diff 0 (0 ppm), Formula C12H8NO", "196.07574": "Theoretical m/z 196.076239, Mass diff 0 (0 ppm), Formula C13H10NO", "224.08197": "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O", "225.0898": "Theoretical m/z 225.089661, Mass diff 0 (0.62 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C, Annotation [C13H11N3O]+, Rule of HR False"}, "num_peaks": "29", "compound_name": "Drometrizole", "retention_time": null, "retention_index": 2085.6, "precursor_mz": 225.0898, "collision_energy": "70eV", "peaks_json": [[76.03082, 15009.0], [77.03864, 33079.0], [78.04651, 48189.0], [91.04177, 73799.0], [92.04958, 85947.0], [93.05743, 117864.0], [94.04144, 13541.0], [95.04927, 12490.0], [105.07001, 20705.0], [115.05433, 23509.0], [119.04771, 15500.0], [120.05561, 29154.0], [128.0621, 18543.0], [130.06523, 11866.0], [141.06995, 20135.0], [154.06519, 142192.0], [155.06044, 34708.0], [166.06523, 15144.0], [167.07303, 129768.0], [168.08078, 249176.0], [169.08423, 47360.0], [180.08086, 15626.0], [182.0601, 28026.0], [196.07574, 145844.0], [197.07906, 23997.0], [224.08197, 120301.0], [225.0898, 1182014.0], [226.04201, 13272.0], [226.09306, 178902.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H22O", "inchikey": "HEOCBCNFKCOKBX-SDNWHVSQSA-N", "inchi": "", "smiles": "CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03079": "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04649": "Theoretical m/z 78.046403, Mass diff 0 (1.12 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "79.0543": "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "81.06997": "Theoretical m/z 81.069878, Mass diff 0 (1.14 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08556": "Theoretical m/z 83.085527, Mass diff 0 (0.4 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True", "89.03864": "Theoretical m/z 89.038575, Mass diff 0 (0.72 ppm), SMILES *C1=CC=C(C=C1)C(*)*, Annotation [C7H8-3H]+, Rule of HR True", "90.04641": "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05433": "Theoretical m/z 91.054226, Mass diff 0 (1.15 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "92.06214": "Theoretical m/z 92.062052, Mass diff 0 (0.96 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.07002": "Theoretical m/z 93.069877, Mass diff 0 (1.54 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04143": "Theoretical m/z 94.041313, Mass diff 0 (1.24 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08562": "Theoretical m/z 95.085527, Mass diff 0 (0.98 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True", "102.04648": "Theoretical m/z 102.046401, Mass diff 0 (0.78 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-2H]+, Rule of HR False", "103.05432": "Theoretical m/z 103.054226, Mass diff 0 (0.92 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-H]+, Rule of HR True", "104.06216": "Theoretical m/z 104.062048, Mass diff 0 (1.07 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-2H]+, Rule of HR False", "105.06999": "Theoretical m/z 105.069873, Mass diff 0 (1.11 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-H]+, Rule of HR True", "106.0778": "Theoretical m/z 106.077698, Mass diff 0 (0.96 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10]+, Rule of HR False", "107.08559": "Theoretical m/z 107.085524, Mass diff 0 (0.62 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10+H]+, Rule of HR True", "108.09341": "Theoretical m/z 108.09335, Mass diff 0 (0.56 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10125": "Theoretical m/z 109.101175, Mass diff 0 (0.69 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True", "113.0387": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05432": "Theoretical m/z 115.054223, Mass diff 0 (0.84 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-3H]+, Rule of HR True", "116.06212": "Theoretical m/z 116.062048, Mass diff 0 (0.62 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-2H]+, Rule of HR False", "117.06991": "Theoretical m/z 117.069873, Mass diff 0 (0.31 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-H]+, Rule of HR True", "119.08562": "Theoretical m/z 119.085524, Mass diff 0 (0.81 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10+H]+, Rule of HR True", "120.05718": "Theoretical m/z 120.056963, Mass diff 0 (1.81 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-6H]+, Rule of HR False", "121.10126": "Theoretical m/z 121.10118, Mass diff 0 (0.66 ppm), SMILES *C(*)(*)C1CCC(*)(C)C1(C)C, Annotation [C9H18-5H]+, Rule of HR True", "122.07273": "Theoretical m/z 122.072613, Mass diff 0 (0.96 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-4H]+, Rule of HR False", "127.05426": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "128.06213": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06993": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.0856": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.05708": "Theoretical m/z 132.056962, Mass diff 0 (0.9 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O]+, Rule of HR False", "133.06486": "Theoretical m/z 133.064787, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O+H]+, Rule of HR True", "134.10901": "Theoretical m/z 134.109005, Mass diff 0 (0.04 ppm), SMILES *C=C(*)C1CCC(*)(C)C1(C)C, Annotation [C10H18-4H]+, Rule of HR False", "139.05428": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06995": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.0856": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.06488": "Theoretical m/z 145.064792, Mass diff 0 (0.6 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O-H]+, Rule of HR True", "146.07269": "Theoretical m/z 146.072617, Mass diff 0 (0.5 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O]+, Rule of HR False", "147.08049": "Theoretical m/z 147.080442, Mass diff 0 (0.32 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O+H]+, Rule of HR True", "149.09615": "Theoretical m/z 149.096088, Mass diff 0 (0.42 ppm), SMILES *C=C1C(=O)C2(*)CCC1C2(C)C, Annotation [C10H14O-H]+, Rule of HR True", "153.0699": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08554": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.06482": "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O", "159.0805": "Theoretical m/z 159.08099, Mass diff 0 (0 ppm), Formula C11H11O", "165.06993": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "166.07779": "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10", "167.08554": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "169.0648": "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O", "169.10121": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "171.08046": "Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O", "178.0778": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08548": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.10112": "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13", "183.11685": "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15", "185.1326": "Theoretical m/z 185.133026, Mass diff 0 (0 ppm), Formula C14H17", "189.06982": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "191.08557": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "193.10118": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "195.11682": "Theoretical m/z 195.116826, Mass diff 0 (0.03 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-7H]+, Rule of HR True", "197.09608": "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O", "199.14818": "Theoretical m/z 199.148126, Mass diff 0 (0.27 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-3H]+, Rule of HR True", "209.13272": "Theoretical m/z 209.132476, Mass diff 0 (1.17 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C2CCC(*)(*)C2(C)C, Annotation [C16H22-5H]+, Rule of HR True", "211.11182": "Theoretical m/z 211.111749, Mass diff 0 (0.34 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-3H]+, Rule of HR True", "211.14821": "Theoretical m/z 211.148132, Mass diff 0 (0.37 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True", "213.12762": "Theoretical m/z 213.127399, Mass diff 0 (1.04 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-H]+, Rule of HR True", "221.13269": "Theoretical m/z 221.133026, Mass diff 0 (0 ppm), Formula C17H17", "223.14825": "Theoretical m/z 223.148676, Mass diff 0 (0 ppm), Formula C17H19", "225.12749": "Theoretical m/z 225.127399, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1)C=C2C(=O)C3(*)CCC2C3(C)C, Annotation [C16H18O-H]+, Rule of HR True", "239.14314": "Theoretical m/z 239.143039, Mass diff 0 (0.42 ppm), SMILES *C12C(=O)C(=CC3=CC=C(C=C3)C)C(CC1)C2(C)C, Annotation [C17H20O-H]+, Rule of HR True", "253.15889": "Theoretical m/z 253.158685, Mass diff 0 (0.81 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(=O)[C](C)CC[CH]C(*)(C)C, Annotation [C18H24O-3H]+, Rule of HR True", "254.16666": "Theoretical m/z 254.16652, Mass diff 0 (0.55 ppm), SMILES O=C1C(=CC2=CC=C(C=C2)C)C3CCC1(C)C3(C)C, Annotation [C18H22O]+, Rule of HR False"}, "num_peaks": "118", "compound_name": "Enzacamene", "retention_time": null, "retention_index": 2079.0, "precursor_mz": 254.16666, "collision_energy": "70eV", "peaks_json": [[75.02613, 11373.0], [76.03079, 16087.0], [77.03863, 54017.0], [78.04649, 22865.0], [79.0543, 64085.0], [81.06997, 15148.0], [83.08556, 10080.0], [89.03864, 49966.0], [90.04641, 5802.0], [91.05433, 135182.0], [92.06214, 34007.0], [93.07002, 73428.0], [94.04143, 43089.0], [95.08562, 72691.0], [96.03384, 16227.0], [96.08894, 7883.0], [102.04648, 27576.0], [103.05432, 26634.0], [104.06216, 11120.0], [105.06999, 206161.0], [106.0778, 88693.0], [107.08559, 39853.0], [108.09341, 58614.0], [109.10125, 15300.0], [113.0387, 5968.0], [115.05432, 287582.0], [116.06212, 69272.0], [117.06991, 52335.0], [118.07776, 9759.0], [119.08562, 69386.0], [120.05718, 23857.0], [121.10126, 40877.0], [122.07273, 5077.0], [126.04635, 19433.0], [127.05426, 30656.0], [128.06213, 502466.0], [129.06993, 198636.0], [130.07784, 47603.0], [131.0856, 40646.0], [132.05708, 37991.0], [133.06486, 50197.0], [134.10901, 8960.0], [139.05428, 29530.0], [141.06995, 243143.0], [142.07779, 102914.0], [143.0856, 240917.0], [144.08899, 53147.0], [145.06488, 74720.0], [146.07269, 18668.0], [147.08049, 30500.0], [148.0883, 71357.0], [149.04494, 16092.0], [149.09615, 120414.0], [150.09953, 11086.0], [151.02422, 10148.0], [152.06206, 75947.0], [153.0699, 115826.0], [154.07773, 82011.0], [155.08554, 474694.0], [156.08894, 98898.0], [157.06482, 212754.0], [158.06822, 26747.0], [159.0805, 8626.0], [162.10411, 13263.0], [164.062, 5303.0], [165.06993, 118712.0], [166.07779, 45833.0], [167.08554, 68308.0], [168.09334, 86395.0], [169.0648, 22206.0], [169.10121, 380428.0], [170.10907, 197125.0], [171.08046, 178555.0], [172.0883, 99010.0], [173.09174, 10575.0], [178.0778, 33904.0], [179.08548, 42346.0], [180.09348, 19040.0], [181.10112, 78620.0], [182.1091, 30888.0], [183.11685, 283506.0], [184.12019, 76726.0], [185.1326, 37217.0], [189.06982, 6271.0], [191.08557, 7847.0], [192.09325, 5846.0], [193.10118, 21978.0], [194.10936, 8930.0], [195.11682, 34130.0], [196.12472, 63633.0], [197.09608, 82573.0], [198.14032, 69150.0], [199.14818, 17324.0], [206.10913, 15647.0], [207.03249, 10277.0], [207.1022, 6200.0], [209.13272, 15858.0], [210.10408, 7057.0], [211.06059, 5893.0], [211.11182, 74789.0], [211.14821, 281095.0], [212.11972, 86130.0], [213.12762, 11781.0], [221.13269, 47438.0], [222.13603, 6735.0], [223.14825, 30175.0], [224.11958, 5039.0], [225.043, 13026.0], [225.12749, 32823.0], [226.17166, 102893.0], [227.02219, 7074.0], [227.17506, 15899.0], [236.15613, 10882.0], [239.14314, 254460.0], [240.14645, 47499.0], [253.15889, 13939.0], [254.16666, 369947.0], [255.16995, 72293.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H24ClN3O", "inchikey": "UWSMKYBKUPAEJQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)(C)C1=CC(N2N=C3C=CC(Cl)=CC3=N2)=C(O)C(=C1)C(C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.01825": "Theoretical m/z 76.018724, Mass diff 0 (0 ppm), Formula C5H2N", "77.03862": "Theoretical m/z 77.038575, Mass diff 0 (0.58 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-3H]+, Rule of HR True", "79.0543": "Theoretical m/z 79.054226, Mass diff 0 (0.94 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-H]+, Rule of HR True", "90.03394": "Theoretical m/z 90.033822, Mass diff 0 (1.31 ppm), SMILES *N=C1C=CC(*)=CC1(*)*, Annotation [C6H7N-3H]+, Rule of HR True", "91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "98.99956": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "103.0543": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06995": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06215": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.0699": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "126.01059": "Theoretical m/z 126.010502, Mass diff 0 (0.7 ppm), SMILES *N=C1C=CC(Cl)=CC1(*)*, Annotation [C6H6ClN-H]+, Rule of HR True", "128.06212": "Theoretical m/z 128.062044, Mass diff 0 (0.59 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False", "129.06993": "Theoretical m/z 129.069869, Mass diff 0 (0.47 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True", "130.06517": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.08569": "Theoretical m/z 131.085519, Mass diff 0 (1.3 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True", "133.0649": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "145.06482": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "147.08044": "Theoretical m/z 147.080438, Mass diff 0 (0.01 ppm), SMILES *C=1C=C(C=C(*)C1O)C(C)(C)C, Annotation [C10H14O-3H]+, Rule of HR True", "154.0166": "Theoretical m/z 154.016645, Mass diff 0 (0.29 ppm), SMILES *N1N=C2C=CC(Cl)=CC2=N1, Annotation [C6H4ClN3+H]+, Rule of HR True", "258.04285": "Theoretical m/z 258.043415, Mass diff 0 (0 ppm), Formula C13H9ClN3O", "286.07428": "Theoretical m/z 286.074176, Mass diff 0 (0.36 ppm), SMILES *C=1C=C(C=C(C1O)N2N=C3C=CC(Cl)=CC3=N2)C(*)(C)C, Annotation [C15H14ClN3O-H]+, Rule of HR True", "300.06085": "Theoretical m/z 300.058002, Mass diff -0.003 (0 ppm), Formula C20H11ClN", "314.1055": "Theoretical m/z 314.106015, Mass diff 0 (0 ppm), Formula C17H17ClN3O", "342.13669": "Theoretical m/z 342.136768, Mass diff 0 (0.23 ppm), SMILES *C(C=1C=C(C(O)=C(C1)C(C)(C)C)N2N=C3C=CC(Cl)=CC3=N2)(C)C, Annotation [C19H22ClN3O-H]+, Rule of HR True", "357.16022": "Theoretical m/z 357.160249, Mass diff 0 (0.08 ppm), SMILES ClC=1C=CC2=NN(N=C2C1)C3=CC(=CC(=C3O)C(C)(C)C)C(C)(C)C, Annotation [C20H24ClN3O]+, Rule of HR False"}, "num_peaks": "40", "compound_name": "2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol", "retention_time": null, "retention_index": 2652.8, "precursor_mz": 357.16022, "collision_energy": "70eV", "peaks_json": [[76.01825, 16597.0], [77.03862, 17372.0], [79.0543, 17890.0], [90.03394, 25865.0], [91.05431, 60624.0], [98.99956, 13350.0], [103.0543, 27770.0], [105.06995, 63689.0], [115.05428, 39840.0], [116.06215, 16063.0], [117.0699, 22306.0], [119.08559, 15347.0], [126.01059, 26033.0], [128.06212, 21367.0], [129.06993, 22296.0], [130.06517, 15165.0], [131.08569, 22988.0], [133.0649, 60858.0], [144.53047, 18455.0], [145.06482, 14388.0], [147.08044, 15003.0], [149.54082, 21034.0], [154.0166, 16004.0], [258.04285, 30544.0], [260.04019, 12594.0], [286.07428, 192635.0], [287.07794, 31549.0], [288.07138, 62836.0], [300.06085, 13024.0], [307.168, 13054.0], [314.1055, 38367.0], [316.10306, 13733.0], [342.13669, 1229530.0], [343.14023, 245419.0], [344.13367, 393264.0], [345.13727, 77896.0], [357.16022, 196321.0], [358.16394, 41554.0], [359.15714, 62894.0], [360.16037, 13107.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H25N3O", "inchikey": "IYAZLDLPUNDVAG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)(C)CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True", "91.05432": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "103.05431": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06998": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "120.05559": "Theoretical m/z 120.055624, Mass diff 0 (0.28 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True", "133.06488": "Theoretical m/z 133.064798, Mass diff 0 (0.62 ppm), SMILES *C1=CC(=CC=C1O)C(*)(C)C, Annotation [C9H12O-3H]+, Rule of HR True", "180.08072": "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "224.08188": "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O", "252.11322": "Theoretical m/z 252.113132, Mass diff 0 (0.35 ppm), SMILES *C(C1=CC=C(O)C(=C1)N2N=C3C=CC=CC3=N2)(C)C, Annotation [C15H15N3O-H]+, Rule of HR True", "323.19928": "Theoretical m/z 323.199219, Mass diff 0 (0.19 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C(C)(C)CC(C)(C)C, Annotation [C20H25N3O]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Octrizole", "retention_time": null, "retention_index": 2571.9, "precursor_mz": 323.19928, "collision_energy": "70eV", "peaks_json": [[77.03863, 18782.0], [78.04645, 13174.0], [79.05428, 27769.0], [91.05432, 29870.0], [103.05431, 19258.0], [105.06998, 75131.0], [120.05559, 15106.0], [133.06488, 100462.0], [167.05553, 15075.0], [180.08072, 11571.0], [224.08188, 61851.0], [251.10548, 17409.0], [252.11322, 1118239.0], [253.11659, 186776.0], [254.11986, 13450.0], [323.19928, 15937.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl4O", "inchikey": "PDMFRPIFZAKMLH-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC2=C(C3=C(O2)C=CC(Cl)=C3Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.0072": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98404": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "109.00731": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "111.02292": "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3", "120.98405": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "135.02278": "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3", "168.98372": "Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl", "170.99954": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "204.96072": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "240.93722": "Theoretical m/z 240.937858, Mass diff 0 (0 ppm), Formula C11H4Cl3", "244.93149": "Theoretical m/z 244.932773, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O", "303.90103": "Theoretical m/z 303.901093, Mass diff 0 (0.21 ppm), SMILES ClC=1C=C(Cl)C2=C(OC3=CC=C(Cl)C(Cl)=C32)C1, Annotation [C12H4Cl4O]+, Rule of HR False"}, "num_peaks": "51", "compound_name": "1,2,7,9-Tetrachlorodibenzofuran", "retention_time": null, "retention_index": 2336.9, "precursor_mz": 303.90103, "collision_energy": "70eV", "peaks_json": [[71.98778, 6354.0], [73.04684, 6567.0], [85.0072, 3732.0], [85.06484, 4142.0], [86.0151, 8197.0], [94.04139, 4548.0], [96.98404, 3548.0], [98.01514, 5514.0], [109.00731, 5181.0], [110.01517, 10468.0], [111.02292, 4622.0], [120.46843, 15384.0], [120.98405, 7733.0], [121.46689, 14033.0], [122.46525, 3680.0], [134.01515, 8360.0], [135.02278, 9110.0], [136.03082, 3552.0], [149.04483, 4254.0], [151.02409, 4221.0], [151.9502, 9670.0], [152.94872, 11888.0], [153.06978, 4280.0], [153.94743, 6322.0], [168.98372, 5545.0], [170.99954, 66643.0], [172.00293, 7376.0], [172.9966, 21538.0], [204.96072, 15944.0], [205.96837, 22104.0], [206.95769, 12364.0], [207.96562, 14000.0], [225.04291, 4937.0], [229.00153, 5594.0], [233.96333, 7487.0], [240.93722, 99399.0], [241.94058, 9630.0], [242.93437, 94620.0], [243.93771, 11897.0], [244.93149, 28975.0], [268.97846, 5468.0], [269.94031, 6425.0], [270.92926, 4632.0], [271.93719, 6699.0], [303.90103, 260618.0], [304.90427, 34421.0], [305.8981, 334570.0], [306.90143, 42077.0], [307.89508, 156830.0], [308.89838, 20926.0], [309.89236, 33012.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "PYZHTHZEHQHHEN-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00726": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "109.00734": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "121.00729": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "132.98401": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "142.94492": "Theoretical m/z 142.944986, Mass diff 0 (0.46 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "180.98383": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "204.96042": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "216.96072": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "286.8985": "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4", "356.83582": "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=C(Cl)C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.80484": "Theoretical m/z 391.804902, Mass diff 0 (0.16 ppm), SMILES ClC1=CC(Cl)=C(C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "111", "compound_name": "2,2',3,4,5,5',6-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2425.2, "precursor_mz": 391.80484, "collision_energy": "70eV", "peaks_json": [[73.0468, 20803.0], [74.01508, 8349.0], [75.0261, 6456.0], [77.03856, 6348.0], [78.9178, 8668.0], [79.05423, 6471.0], [80.91576, 7084.0], [83.08552, 6651.0], [85.00726, 13657.0], [89.98778, 8828.0], [90.49174, 8445.0], [91.05425, 5979.0], [98.01511, 16245.0], [107.97599, 18060.0], [108.48001, 22263.0], [108.97455, 8441.0], [109.00734, 24394.0], [109.47858, 6054.0], [109.97312, 10266.0], [117.93704, 8905.0], [119.93414, 8180.0], [119.97614, 9775.0], [121.00729, 8239.0], [122.01498, 19565.0], [125.46046, 6226.0], [125.96446, 65419.0], [126.96298, 69545.0], [127.4647, 12707.0], [127.96149, 20839.0], [131.97606, 12389.0], [132.98401, 14981.0], [133.97318, 9984.0], [141.9371, 13479.0], [142.94492, 23957.0], [143.94344, 51923.0], [143.97601, 17709.0], [144.94188, 18971.0], [146.01502, 43687.0], [147.06561, 18438.0], [149.0448, 9154.0], [160.93324, 77641.0], [161.93175, 136228.0], [162.43349, 19574.0], [162.93025, 70496.0], [163.92877, 28645.0], [165.9371, 9878.0], [167.97618, 6187.0], [178.41757, 9843.0], [178.91219, 16019.0], [179.41629, 13981.0], [179.91077, 10258.0], [179.9761, 17189.0], [180.41475, 7403.0], [180.98383, 8678.0], [181.99159, 47999.0], [182.99489, 12459.0], [183.98874, 20397.0], [195.90208, 11277.0], [196.90062, 26997.0], [197.89903, 26065.0], [198.89761, 15484.0], [204.96042, 6498.0], [209.01154, 10182.0], [215.95276, 26088.0], [216.96072, 27709.0], [217.94971, 25120.0], [218.95767, 19208.0], [225.91385, 6540.0], [227.02205, 8703.0], [227.91083, 12860.0], [234.97096, 12098.0], [251.92938, 204565.0], [252.93257, 7752.0], [253.92644, 231729.0], [254.92966, 24022.0], [255.92352, 75780.0], [256.92679, 5940.0], [257.92053, 7713.0], [281.05112, 6353.0], [285.8905, 22202.0], [286.8985, 44814.0], [287.88754, 7511.0], [288.89548, 53191.0], [289.90372, 24319.0], [290.89264, 32911.0], [299.06155, 6560.0], [321.86697, 285142.0], [322.86963, 16682.0], [323.86395, 579819.0], [324.8671, 53344.0], [325.86102, 360307.0], [326.86414, 19326.0], [327.85797, 112298.0], [329.85501, 12438.0], [356.83582, 130115.0], [358.83295, 275554.0], [359.83771, 21116.0], [360.82993, 219693.0], [361.83466, 25148.0], [362.827, 59229.0], [363.83261, 11157.0], [364.8241, 21953.0], [391.80484, 177578.0], [393.80176, 427647.0], [395.7988, 442617.0], [396.80209, 29585.0], [397.79581, 231105.0], [398.79929, 11337.0], [399.79297, 69810.0], [400.79651, 9674.0], [401.78986, 12786.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3", "inchikey": "IHIDFKLAWYPTKB-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C(=C1)Cl)C2=CC=C(C=C2)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01512": "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02299": "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "96.98406": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98406": "Theoretical m/z 108.983957, Mass diff 0 (0.95 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02292": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "125.03861": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "146.9996": "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl", "149.03857": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "185.01515": "Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C=1C=CC(=CC1)C=2C(*)=CC=CC2Cl, Annotation [C12H9Cl-3H]+, Rule of HR True", "220.99202": "Theoretical m/z 220.991932, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True", "255.96082": "Theoretical m/z 255.960786, Mass diff 0 (0.13 ppm), SMILES ClC=1C=CC(=CC1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H7Cl3]+, Rule of HR False"}, "num_peaks": "54", "compound_name": "2,4,6-Trichlorobiphenyl", "retention_time": null, "retention_index": 1796.7, "precursor_mz": 255.96082, "collision_energy": "70eV", "peaks_json": [[74.01512, 240983.0], [75.02299, 532192.0], [85.00729, 105208.0], [86.0151, 142091.0], [87.02296, 83191.0], [92.00349, 158171.0], [93.01135, 379941.0], [93.06997, 180309.0], [94.0414, 118311.0], [94.07775, 93957.0], [95.08559, 93738.0], [96.98406, 104630.0], [98.01518, 342912.0], [99.02296, 214294.0], [106.51048, 93264.0], [108.98406, 102754.0], [109.99184, 497696.0], [110.99033, 374867.0], [122.01512, 175750.0], [123.02292, 213084.0], [124.03085, 89742.0], [125.03861, 90553.0], [146.9996, 103798.0], [147.06561, 109760.0], [149.03857, 291605.0], [150.04637, 1766477.0], [151.05412, 864407.0], [152.05749, 89527.0], [160.00737, 118048.0], [169.06474, 263277.0], [178.96474, 89327.0], [179.06033, 177086.0], [184.00746, 145972.0], [185.01515, 158052.0], [186.02303, 6019998.0], [187.02635, 805398.0], [188.02004, 1977181.0], [189.02336, 254876.0], [203.02576, 83349.0], [213.0213, 120860.0], [219.98413, 495442.0], [220.99202, 785101.0], [221.98114, 413820.0], [222.98906, 521690.0], [223.99228, 107598.0], [224.98604, 88073.0], [239.00105, 101582.0], [255.96082, 7689247.0], [256.9642, 1088212.0], [257.95782, 7290703.0], [258.96121, 963191.0], [259.9549, 2322418.0], [260.95825, 291612.0], [261.95203, 252452.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H2Cl8", "inchikey": "HHXNVASVVVNNDG-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.00732": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "94.96837": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "109.00726": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "119.9994": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "133.00742": "Theoretical m/z 133.007825, Mass diff 0 (0 ppm), Formula C11H", "142.94501": "Theoretical m/z 142.944986, Mass diff 0 (0.17 ppm), SMILES *C1=C(*)C(Cl)=CC=C1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "145.00723": "Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H", "180.98384": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "212.88263": "Theoretical m/z 212.882694, Mass diff 0 (0.3 ppm), SMILES *C=1C(*)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True", "214.94499": "Theoretical m/z 214.94553, Mass diff 0 (0 ppm), Formula C12HCl2", "250.92181": "Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3", "320.8591": "Theoretical m/z 320.859913, Mass diff 0 (0 ppm), Formula C12H2Cl5", "390.79776": "Theoretical m/z 390.797077, Mass diff 0.001 (1.75 ppm), SMILES *C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C=2C(Cl)=CC=C(Cl)C2Cl, Annotation [C12H3Cl7-H]+, Rule of HR True", "425.76611": "Theoretical m/z 425.765931, Mass diff 0 (0.42 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H2Cl8]+, Rule of HR False"}, "num_peaks": "189", "compound_name": "2,2',3,3',4,5',6,6'-Octachlorobiphenyl", "retention_time": null, "retention_index": 2473.0, "precursor_mz": 425.76611, "collision_energy": "70eV", "peaks_json": [[79.05426, 27586.0], [80.06208, 19331.0], [83.08553, 27022.0], [83.97617, 29864.0], [85.00732, 30225.0], [85.10123, 18890.0], [89.98786, 69114.0], [90.49177, 28120.0], [94.96837, 19182.0], [103.05421, 22009.0], [107.47224, 64716.0], [107.97614, 107505.0], [108.47074, 40743.0], [109.00726, 70894.0], [109.10123, 68684.0], [109.97316, 30321.0], [110.10456, 21068.0], [119.9994, 50497.0], [122.01518, 26284.0], [124.95669, 18175.0], [126.45906, 53027.0], [131.97617, 46700.0], [133.00742, 21176.0], [133.97333, 22666.0], [139.14807, 18794.0], [141.06984, 81948.0], [142.0777, 76202.0], [142.44109, 34112.0], [142.94501, 163849.0], [143.08551, 38967.0], [143.43953, 51866.0], [143.94353, 340929.0], [143.97614, 72716.0], [144.44514, 46383.0], [144.94211, 144260.0], [145.00723, 23088.0], [145.9406, 28796.0], [146.015, 76949.0], [152.06201, 48449.0], [153.06979, 136820.0], [154.07768, 69625.0], [155.08545, 297950.0], [155.97609, 71136.0], [156.09331, 114348.0], [157.97299, 19890.0], [159.92555, 45353.0], [160.92375, 75938.0], [161.13242, 69707.0], [161.92256, 41453.0], [163.14806, 73260.0], [165.06982, 202704.0], [166.07768, 42634.0], [167.08545, 180807.0], [168.09332, 101610.0], [169.10109, 694668.0], [170.10445, 142134.0], [171.11673, 137438.0], [172.12012, 37279.0], [175.14801, 19825.0], [176.1559, 41599.0], [177.16371, 40634.0], [177.91374, 268655.0], [178.4154, 33808.0], [178.91226, 133436.0], [179.08537, 136058.0], [179.41383, 55105.0], [179.9108, 389281.0], [179.97592, 55102.0], [180.09329, 54353.0], [180.41243, 54955.0], [180.9093, 118996.0], [180.98384, 56713.0], [181.10103, 173318.0], [181.90784, 46311.0], [181.97322, 32086.0], [182.10889, 26317.0], [183.11674, 509802.0], [184.12009, 112250.0], [185.13236, 114292.0], [186.13968, 44449.0], [190.07767, 38556.0], [190.1676, 838155.0], [191.08545, 36612.0], [191.93405, 26531.0], [192.09316, 50704.0], [193.10114, 94748.0], [194.10898, 45548.0], [195.11673, 140457.0], [196.12471, 36203.0], [197.13242, 189802.0], [198.14021, 94421.0], [199.14803, 309461.0], [200.15596, 67829.0], [201.9135, 18047.0], [202.07768, 40823.0], [204.0936, 23267.0], [204.18263, 31164.0], [205.10114, 38498.0], [206.10875, 19955.0], [207.03236, 17913.0], [207.11673, 43039.0], [208.12474, 18393.0], [209.13246, 129910.0], [210.14047, 54762.0], [211.14809, 58460.0], [212.15631, 77031.0], [212.88263, 59616.0], [213.16371, 56287.0], [213.88113, 124056.0], [214.87974, 172048.0], [214.94499, 34308.0], [215.87808, 71574.0], [215.9529, 59279.0], [216.87677, 68912.0], [216.9563, 36497.0], [217.94988, 58482.0], [219.11687, 23550.0], [223.14807, 57316.0], [225.16374, 380851.0], [225.91385, 40933.0], [226.16644, 257027.0], [227.91077, 28757.0], [237.16376, 64700.0], [238.87959, 33329.0], [239.17947, 65950.0], [242.19777, 29644.0], [246.23451, 71985.0], [247.23737, 18423.0], [249.91377, 86295.0], [250.92181, 121754.0], [251.91103, 49901.0], [253.19513, 55496.0], [254.19795, 42747.0], [254.91574, 34386.0], [268.93234, 20059.0], [269.22073, 162034.0], [273.84891, 33886.0], [279.21063, 17843.0], [281.22656, 199358.0], [285.89044, 327277.0], [286.89383, 91979.0], [287.88751, 446306.0], [288.89069, 98325.0], [289.88458, 218972.0], [290.88803, 46692.0], [291.88196, 88833.0], [297.84799, 24849.0], [307.24197, 18507.0], [309.2576, 426501.0], [310.26044, 145286.0], [319.85141, 36596.0], [320.8591, 114896.0], [321.8486, 71800.0], [322.85638, 22803.0], [323.86307, 65387.0], [324.85339, 105331.0], [326.85062, 40742.0], [335.27301, 18607.0], [337.289, 201784.0], [349.28839, 22541.0], [355.82809, 488848.0], [356.83151, 100301.0], [357.82507, 883249.0], [358.8284, 162227.0], [359.82217, 650631.0], [360.82538, 156822.0], [361.81924, 183510.0], [362.82257, 55454.0], [363.81616, 99003.0], [365.3201, 290424.0], [390.79776, 88649.0], [392.79419, 133375.0], [393.80002, 18889.0], [394.79114, 104713.0], [395.79706, 44485.0], [396.7883, 92216.0], [398.78491, 32389.0], [410.39124, 19141.0], [425.76611, 184224.0], [426.76935, 75381.0], [427.76276, 1402259.0], [428.76608, 195587.0], [429.75974, 1711690.0], [430.763, 57542.0], [431.75684, 1092960.0], [432.76032, 145693.0], [433.7536, 243125.0], [434.75699, 52471.0], [435.75064, 35264.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10Cl12", "inchikey": "GVYLCNUFSHDAAW-UHFFFAOYSA-N", "inchi": "", "smiles": "C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "num_peaks": "86", "compound_name": "Mirex", "retention_time": null, "retention_index": 2586.7, "precursor_mz": 512.64551, "collision_energy": "70eV", "peaks_json": [[94.96834, 231901.0], [95.96679, 126761.0], [105.93711, 88933.0], [112.45268, 97699.0], [113.45122, 98670.0], [116.90597, 399267.0], [117.93709, 138020.0], [118.90304, 580398.0], [118.9683, 136787.0], [119.93417, 90483.0], [119.99946, 233471.0], [120.90007, 142332.0], [129.93716, 356842.0], [130.93568, 199256.0], [131.93417, 280617.0], [140.90594, 594941.0], [141.93713, 197128.0], [142.903, 667466.0], [143.93416, 130109.0], [144.90006, 189489.0], [148.42004, 95552.0], [153.93707, 143383.0], [154.90294, 69390.0], [155.93411, 101282.0], [164.90588, 445254.0], [165.90451, 473129.0], [166.90294, 536820.0], [167.93407, 228847.0], [168.89995, 111627.0], [189.937, 273924.0], [190.90289, 100238.0], [191.93407, 207119.0], [200.88251, 362528.0], [201.87181, 178565.0], [202.87959, 338494.0], [204.87663, 103317.0], [224.90591, 108962.0], [226.90298, 92047.0], [234.84367, 2962400.0], [235.84578, 277015.0], [236.84068, 4542710.0], [237.84392, 421664.0], [238.83771, 3008444.0], [239.83984, 258351.0], [240.83473, 892376.0], [241.83685, 72354.0], [242.8318, 147848.0], [259.87488, 300924.0], [260.84091, 91831.0], [261.87189, 402656.0], [262.83816, 73682.0], [263.86905, 199623.0], [269.81265, 3570182.0], [270.81592, 217905.0], [271.80963, 6830630.0], [272.81296, 429664.0], [273.80661, 5130262.0], [274.80994, 336036.0], [275.80356, 2275102.0], [276.80682, 131951.0], [277.80063, 467431.0], [282.8436, 93393.0], [284.84073, 154617.0], [286.83789, 109277.0], [297.8486, 86899.0], [305.81241, 95847.0], [307.80951, 189381.0], [309.80652, 126769.0], [329.81238, 420944.0], [331.80939, 882280.0], [332.81229, 84265.0], [333.80643, 707434.0], [335.8035, 295819.0], [337.80054, 70572.0], [352.78116, 122592.0], [354.77832, 285214.0], [356.77527, 218370.0], [358.77249, 131841.0], [366.77832, 115510.0], [367.78613, 103137.0], [368.77554, 118290.0], [369.78293, 97713.0], [399.75009, 121119.0], [401.74728, 326085.0], [403.74429, 358929.0], [405.7413, 227519.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-CDRYSYESSA-N", "inchi": "", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98396": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03858": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04642": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "82.94498": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98396": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99962": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.9996": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96066": "Theoretical m/z 108.960634, Mass diff 0 (0.24 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99955": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96062": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96062": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92163": "Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "146.9762": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "156.93721": "Theoretical m/z 156.937311, Mass diff 0 (0.64 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True", "168.93727": "Theoretical m/z 168.937858, Mass diff 0 (0 ppm), Formula C5H4Cl3", "180.93718": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91392": "Theoretical m/z 216.913995, Mass diff 0 (0.35 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "69", "compound_name": "beta-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1775.6, "precursor_mz": 271.0274, "collision_energy": "70eV", "peaks_json": [[72.98396, 384169.0], [74.01509, 267435.0], [75.02296, 588821.0], [77.03858, 395642.0], [78.04642, 95462.0], [82.94498, 989318.0], [83.9761, 96051.0], [84.98396, 1295101.0], [85.97314, 88069.0], [86.98103, 359906.0], [86.99962, 832796.0], [88.99665, 169236.0], [95.9528, 306359.0], [97.94987, 198817.0], [98.9996, 303620.0], [100.99669, 93585.0], [108.96066, 2580232.0], [109.96398, 100678.0], [110.95768, 2025179.0], [110.99955, 261929.0], [112.00742, 248136.0], [112.9547, 428432.0], [112.99661, 137486.0], [120.96062, 684336.0], [121.96844, 259760.0], [122.95764, 421029.0], [123.96552, 163100.0], [126.99449, 126847.0], [128.00233, 110454.0], [129.0101, 226107.0], [132.96062, 381347.0], [133.96843, 107178.0], [134.95766, 307984.0], [136.97328, 85105.0], [139.00572, 349256.0], [141.00276, 117920.0], [142.92163, 294579.0], [144.91866, 404889.0], [145.96838, 1290939.0], [146.9157, 151827.0], [146.9762, 855403.0], [147.96541, 823903.0], [148.97325, 489367.0], [149.96242, 142266.0], [155.92937, 224069.0], [156.93721, 137466.0], [157.92648, 228874.0], [158.9343, 82047.0], [162.97112, 98488.0], [168.93727, 125504.0], [170.93431, 86533.0], [172.96669, 930803.0], [174.96376, 551988.0], [176.96089, 93954.0], [179.92955, 86736.0], [180.93718, 8005130.0], [181.94054, 631383.0], [182.93419, 7765628.0], [183.93758, 506364.0], [184.93121, 2517101.0], [185.93463, 164683.0], [186.92825, 261587.0], [216.91392, 3001600.0], [217.91725, 269600.0], [218.91092, 3878263.0], [219.91429, 286021.0], [220.90796, 1933846.0], [221.91126, 132336.0], [222.90498, 416786.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-SHFUYGGZSA-N", "inchi": "", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98394": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03855": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.0464": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "82.94496": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98394": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.9996": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99959": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96063": "Theoretical m/z 108.960634, Mass diff 0 (0.03 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99952": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96058": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96059": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.9216": "Theoretical m/z 142.921655, Mass diff 0 (0.38 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "146.97614": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "180.93713": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91385": "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "62", "compound_name": "alpha-1,2,3,4,5,6-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1732.4, "precursor_mz": 281.05096, "collision_energy": "70eV", "peaks_json": [[72.98394, 420973.0], [74.01508, 344355.0], [75.02293, 843391.0], [77.03855, 535540.0], [78.0464, 134448.0], [82.94496, 1033768.0], [84.98394, 1498352.0], [86.981, 417274.0], [86.9996, 897496.0], [88.99664, 136765.0], [91.05422, 141238.0], [93.0335, 138418.0], [95.95278, 331149.0], [97.94984, 194848.0], [98.99959, 284293.0], [108.96063, 2122936.0], [110.95766, 1887936.0], [110.99952, 418339.0], [112.0074, 320416.0], [112.95468, 384484.0], [120.96058, 866780.0], [121.96836, 235192.0], [122.95761, 529711.0], [126.99446, 199962.0], [128.00227, 215272.0], [129.0101, 309819.0], [132.96059, 347078.0], [133.96838, 129866.0], [134.95761, 296741.0], [139.00569, 506250.0], [141.00273, 159056.0], [142.9216, 246338.0], [144.91866, 470445.0], [145.96834, 1843600.0], [146.95738, 229861.0], [146.97614, 965175.0], [147.96538, 1286384.0], [148.97322, 400014.0], [149.96245, 225706.0], [155.92934, 537858.0], [157.92641, 531812.0], [159.92339, 157520.0], [162.97104, 179670.0], [172.96664, 1385287.0], [174.9637, 858189.0], [176.96086, 131355.0], [179.92934, 137941.0], [180.93713, 12834147.0], [181.94046, 970679.0], [182.93413, 12281422.0], [183.93747, 776387.0], [184.93117, 3885810.0], [185.93452, 272499.0], [186.92819, 359296.0], [215.90608, 134866.0], [216.91385, 3267066.0], [217.90314, 424734.0], [218.91086, 4126228.0], [219.91422, 304314.0], [220.9079, 2064129.0], [221.91126, 140613.0], [222.90491, 459059.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-GNIYUCBRSA-N", "inchi": "", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02291": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04638": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "82.94495": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98393": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.9996": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99956": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96062": "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "108.98389": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "110.99954": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96057": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96057": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92157": "Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "144.96039": "Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2", "146.97615": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "156.93715": "Theoretical m/z 156.937311, Mass diff 0 (1.02 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True", "180.93712": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91383": "Theoretical m/z 216.913995, Mass diff 0 (0.76 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "67", "compound_name": "Lindane", "retention_time": null, "retention_index": 1798.0, "precursor_mz": 281.05078, "collision_energy": "70eV", "peaks_json": [[72.98392, 346306.0], [74.01507, 283863.0], [75.02291, 827252.0], [77.03854, 521830.0], [78.04638, 120533.0], [82.94495, 880903.0], [84.98393, 1283124.0], [86.981, 343059.0], [86.9996, 769428.0], [88.99662, 143638.0], [93.03351, 162118.0], [95.04912, 101671.0], [95.95278, 318129.0], [97.94984, 188959.0], [98.99956, 272628.0], [108.96062, 2063400.0], [108.98389, 202040.0], [110.95764, 1817828.0], [110.99954, 428181.0], [112.00736, 345511.0], [112.95464, 433826.0], [112.99654, 200756.0], [120.96057, 767340.0], [121.96833, 230116.0], [122.9576, 476719.0], [123.96544, 138736.0], [126.99448, 167405.0], [128.00226, 153590.0], [129.01007, 358017.0], [132.96057, 325862.0], [133.96841, 103966.0], [134.95764, 253360.0], [139.00568, 578669.0], [141.0027, 190310.0], [142.92157, 253005.0], [144.91862, 383260.0], [144.96039, 150685.0], [145.96832, 1566089.0], [146.95738, 176457.0], [146.97615, 1077879.0], [147.96536, 1044378.0], [148.97318, 611728.0], [149.96242, 189060.0], [155.92929, 436670.0], [156.93715, 136258.0], [157.92636, 445280.0], [158.9342, 106663.0], [159.9234, 123390.0], [162.97105, 132617.0], [172.96664, 1083530.0], [174.9637, 670213.0], [179.92938, 105015.0], [180.93712, 10068607.0], [181.94046, 798400.0], [182.93411, 9692896.0], [183.93745, 680038.0], [184.93114, 3163616.0], [185.93451, 205882.0], [186.92819, 316104.0], [215.90605, 329321.0], [216.91383, 2616866.0], [217.90306, 588985.0], [218.91086, 3429776.0], [219.91414, 418581.0], [220.9079, 1628241.0], [221.91106, 141636.0], [222.90492, 363600.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-GPIVLXJGSA-N", "inchi": "", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98393": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01506": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "82.94495": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98393": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.9996": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99955": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96062": "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99952": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96056": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96057": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92157": "Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "146.9761": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "156.93709": "Theoretical m/z 156.937311, Mass diff 0 (1.41 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True", "180.93712": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91385": "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "64", "compound_name": "delta-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1842.6, "precursor_mz": 281.05093, "collision_energy": "70eV", "peaks_json": [[72.98393, 278143.0], [74.01506, 214194.0], [75.02293, 518013.0], [77.03854, 288799.0], [82.94495, 712050.0], [83.9761, 81808.0], [84.98393, 1053785.0], [86.98099, 275758.0], [86.9996, 633753.0], [88.9966, 125559.0], [95.95277, 237072.0], [97.94983, 124336.0], [98.99955, 187424.0], [108.96062, 1616225.0], [110.95763, 1228166.0], [110.99952, 191925.0], [112.00737, 242137.0], [112.95466, 285821.0], [112.99653, 120468.0], [120.96056, 649714.0], [121.96838, 177990.0], [122.95759, 395447.0], [123.96545, 109075.0], [126.9945, 130020.0], [128.00226, 120090.0], [129.01009, 229560.0], [131.08551, 86136.0], [132.09331, 286660.0], [132.96057, 241360.0], [134.9576, 175381.0], [139.00566, 284244.0], [141.0027, 97317.0], [142.92157, 225892.0], [144.91859, 316056.0], [145.96832, 1107286.0], [146.95737, 134826.0], [146.9761, 690179.0], [147.96533, 788565.0], [148.97316, 351841.0], [149.04472, 106503.0], [149.96242, 145401.0], [155.92929, 310095.0], [156.93709, 89162.0], [157.92638, 310487.0], [159.92337, 99730.0], [162.97104, 103588.0], [172.96663, 731409.0], [174.96368, 513795.0], [179.92935, 90047.0], [180.93712, 7675515.0], [181.94044, 604221.0], [182.93413, 7615834.0], [183.93747, 530051.0], [184.93115, 2379905.0], [185.93456, 150188.0], [186.92816, 261535.0], [215.90605, 242267.0], [216.91385, 2368914.0], [217.90308, 446416.0], [218.91084, 2981816.0], [219.91418, 321257.0], [220.9079, 1422470.0], [221.91119, 116297.0], [222.90492, 315058.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-DCLYFUHFSA-N", "inchi": "", "smiles": "Cl[C@H]1[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98395": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "82.94497": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98395": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99962": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99961": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96065": "Theoretical m/z 108.960634, Mass diff 0 (0.15 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99956": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96059": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.9606": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92163": "Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "144.96043": "Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2", "146.97615": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "180.93716": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.9139": "Theoretical m/z 216.913995, Mass diff 0 (0.44 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "66", "compound_name": "epsilon-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1865.9, "precursor_mz": 281.05087, "collision_energy": "70eV", "peaks_json": [[72.98395, 291741.0], [74.01508, 267745.0], [75.02293, 645762.0], [77.03857, 407601.0], [81.06989, 152702.0], [82.94497, 673940.0], [84.98395, 1035156.0], [86.98101, 283576.0], [86.99962, 618649.0], [88.99663, 125194.0], [91.05424, 106450.0], [93.06989, 158446.0], [95.08552, 100721.0], [95.9528, 233464.0], [97.94984, 143632.0], [98.99961, 194295.0], [105.06988, 296837.0], [108.96065, 1429628.0], [110.95767, 1247905.0], [110.99956, 295071.0], [112.00739, 221602.0], [112.95469, 275146.0], [112.99657, 128338.0], [120.96059, 716472.0], [121.96841, 174392.0], [122.95764, 459008.0], [123.96548, 95208.0], [126.99451, 163314.0], [128.00226, 160616.0], [129.0101, 267281.0], [132.9606, 235371.0], [134.95764, 169142.0], [139.00571, 368698.0], [141.00276, 121188.0], [142.92163, 271205.0], [144.91867, 401776.0], [144.96043, 140369.0], [145.96837, 1567280.0], [146.95738, 171615.0], [146.97615, 700540.0], [147.96539, 1041368.0], [148.97316, 376093.0], [149.96248, 177884.0], [155.92934, 407584.0], [157.92642, 407006.0], [159.92348, 130633.0], [162.97107, 132921.0], [172.96669, 1120919.0], [174.96374, 678249.0], [176.96088, 94831.0], [179.92947, 145486.0], [180.93716, 8989883.0], [181.94051, 719388.0], [182.93417, 8633910.0], [183.9375, 609149.0], [184.9312, 2783688.0], [185.93459, 191050.0], [186.92824, 299606.0], [215.9061, 371951.0], [216.9139, 1742588.0], [217.90309, 565640.0], [218.91093, 2216978.0], [219.90021, 362516.0], [220.90796, 1072220.0], [221.91115, 116501.0], [222.90498, 216193.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6HCl5", "inchikey": "CEOCDNVZRAIOQZ-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00726": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "94.96823": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "130.94487": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "142.94487": "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2", "166.92145": "Theoretical m/z 166.922208, Mass diff 0 (0 ppm), Formula C5H2Cl3", "176.90579": "Theoretical m/z 176.906015, Mass diff 0 (1.27 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True", "212.88248": "Theoretical m/z 212.882694, Mass diff 0 (1 ppm), SMILES *C=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True", "247.85138": "Theoretical m/z 247.851548, Mass diff 0 (0.68 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5]+, Rule of HR False"}, "num_peaks": "52", "compound_name": "Pentachlorobenzene", "retention_time": null, "retention_index": 1554.6, "precursor_mz": 247.85138, "collision_energy": "70eV", "peaks_json": [[73.00726, 304979.0], [73.04676, 364776.0], [83.9761, 512048.0], [88.9566, 338761.0], [89.95515, 291683.0], [94.96823, 264956.0], [95.97608, 393485.0], [105.9371, 341048.0], [106.93564, 482397.0], [107.97605, 3027434.0], [108.97946, 331676.0], [109.97312, 1002613.0], [117.93704, 980587.0], [119.9341, 638600.0], [123.92545, 374543.0], [124.92394, 502738.0], [125.92247, 345898.0], [130.94487, 272813.0], [141.93704, 1531404.0], [142.94487, 2193958.0], [143.93408, 1129393.0], [144.94188, 1369258.0], [158.93973, 314515.0], [166.92145, 483781.0], [168.91855, 400213.0], [176.90579, 1314124.0], [177.91357, 1846280.0], [178.9028, 1333999.0], [179.9106, 1770860.0], [180.89984, 516547.0], [181.90764, 582234.0], [195.92409, 324503.0], [197.92116, 242608.0], [212.88248, 2178814.0], [213.87181, 480949.0], [214.87953, 2892730.0], [215.88255, 382112.0], [216.87657, 1383853.0], [218.87372, 314371.0], [240.88866, 2019893.0], [242.88576, 2530689.0], [244.88281, 1256784.0], [246.8799, 262926.0], [247.85138, 14920448.0], [248.85472, 985790.0], [249.84834, 23894644.0], [250.8517, 1550090.0], [251.84531, 15203124.0], [252.84865, 896086.0], [253.84238, 4936534.0], [254.84575, 305542.0], [255.83942, 769271.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6Cl6", "inchikey": "CKAPSXZOOQJIBF-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"70.96829": "Theoretical m/z 70.968853, Mass diff 0 (0 ppm), Formula C3Cl", "94.96831": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "140.90594": "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3", "164.90585": "Theoretical m/z 164.906558, Mass diff 0 (0 ppm), Formula C5Cl3", "176.90585": "Theoretical m/z 176.906558, Mass diff 0 (0 ppm), Formula C6Cl3", "246.84361": "Theoretical m/z 246.843723, Mass diff 0 (0.46 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5-H]+, Rule of HR True", "281.81253": "Theoretical m/z 281.812562, Mass diff 0 (0.11 ppm), SMILES ClC=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6Cl6]+, Rule of HR False"}, "num_peaks": "50", "compound_name": "Hexachlorobenzene", "retention_time": null, "retention_index": 1744.5, "precursor_mz": 281.81253, "collision_energy": "70eV", "peaks_json": [[70.96829, 270855.0], [71.08552, 382184.0], [75.02605, 1021127.0], [87.04404, 610367.0], [88.45273, 156594.0], [89.03851, 155843.0], [94.96831, 460754.0], [96.98398, 331128.0], [105.93717, 655143.0], [106.93568, 804273.0], [107.93418, 431393.0], [117.9371, 752050.0], [119.93417, 461349.0], [129.9371, 239527.0], [131.93419, 184843.0], [140.90594, 464817.0], [141.9371, 3602775.0], [142.90298, 778037.0], [143.93411, 2203985.0], [144.93742, 252052.0], [145.93115, 332172.0], [164.90585, 200069.0], [166.90286, 191535.0], [176.90585, 1560908.0], [178.90289, 1562723.0], [180.89992, 497093.0], [197.13231, 210614.0], [211.87474, 2434128.0], [213.87176, 3006915.0], [214.87502, 194827.0], [215.86882, 1516281.0], [217.86581, 327010.0], [246.84361, 2669540.0], [248.84064, 4360202.0], [249.84308, 271439.0], [250.83769, 2734454.0], [252.8347, 890719.0], [274.84982, 224693.0], [276.84674, 342538.0], [278.84402, 236546.0], [281.81253, 7820156.0], [282.81589, 506675.0], [283.80948, 15203980.0], [284.81287, 989666.0], [285.80646, 12114351.0], [286.80984, 798560.0], [287.8035, 5219412.0], [288.80692, 310973.0], [289.80057, 1266524.0], [291.79761, 166467.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H8Cl4", "inchikey": "ZDYJWDIWLRZXDB-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02295": "Theoretical m/z 75.022928, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "122.99959": "Theoretical m/z 122.999605, Mass diff 0 (0.12 ppm), SMILES *C(*)(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True", "125.03858": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "137.03854": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "149.03854": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "163.05415": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "175.05405": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.0619": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03076": "Theoretical m/z 199.030908, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "211.0309": "Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl", "244.99204": "Theoretical m/z 244.991937, Mass diff 0 (0.42 ppm), SMILES *C(*)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H10Cl2-3H]+, Rule of HR True", "280.96878": "Theoretical m/z 280.968616, Mass diff 0 (0.58 ppm), SMILES *C(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H9Cl3-H]+, Rule of HR True", "315.93729": "Theoretical m/z 315.93747, Mass diff 0 (0.57 ppm), SMILES ClC(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H8Cl4]+, Rule of HR False"}, "num_peaks": "53", "compound_name": "2,4'-Dichlorodiphenyldichloroethylene", "retention_time": null, "retention_index": 2107.7, "precursor_mz": 315.93729, "collision_energy": "70eV", "peaks_json": [[74.01511, 394944.0], [75.02295, 444058.0], [86.01511, 178602.0], [87.02296, 949146.0], [88.03078, 337780.0], [98.01513, 347713.0], [99.02296, 498410.0], [105.01131, 1108692.0], [105.51301, 175727.0], [106.00983, 330483.0], [109.99178, 325102.0], [110.99029, 245844.0], [121.99178, 507204.0], [122.99959, 636034.0], [123.99815, 218896.0], [125.03858, 171452.0], [137.03854, 208042.0], [139.98009, 224579.0], [140.97861, 232773.0], [149.03854, 338464.0], [150.04634, 514923.0], [163.05415, 312895.0], [169.96837, 260238.0], [171.96541, 191752.0], [174.04633, 1201023.0], [175.05405, 981373.0], [176.0619, 4273755.0], [177.06526, 617277.0], [193.06473, 292976.0], [199.03076, 178828.0], [210.02303, 1979445.0], [211.0309, 597332.0], [212.02004, 633392.0], [213.02798, 194279.0], [244.99204, 292362.0], [245.99974, 16682564.0], [247.00301, 2590782.0], [247.99667, 10858925.0], [248.99998, 1604505.0], [249.99373, 1826956.0], [250.99702, 254898.0], [279.96072, 392015.0], [280.96878, 833549.0], [281.95779, 408405.0], [282.96579, 791907.0], [284.96292, 237202.0], [315.93729, 2722342.0], [316.94058, 387267.0], [317.9343, 3443356.0], [318.93765, 500840.0], [319.9313, 1639326.0], [320.93466, 240583.0], [321.92834, 344672.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10Cl4", "inchikey": "JWBOIMRXGHLCPP-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01508": "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "87.02294": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "102.0464": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "137.01518": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "139.05411": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "151.05408": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "163.05412": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "165.06973": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "176.0619": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06973": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07753": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "199.03073": "Theoretical m/z 199.030908, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "201.02777": "Theoretical m/z 201.023781, Mass diff -0.005 (0 ppm), Formula C10H11Cl2", "235.00748": "Theoretical m/z 235.007587, Mass diff 0 (0.46 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True"}, "num_peaks": "45", "compound_name": "2,4'-Dichlorodiphenyldichloroethane", "retention_time": null, "retention_index": 2185.6, "precursor_mz": 301.05832, "collision_energy": "70eV", "peaks_json": [[73.04679, 131354.0], [74.01508, 294517.0], [75.02293, 644146.0], [81.52684, 168585.0], [87.02294, 253354.0], [88.03076, 502348.0], [96.03378, 185607.0], [98.01511, 114628.0], [99.02293, 163054.0], [102.0464, 235660.0], [136.00738, 306702.0], [137.01518, 190389.0], [138.00444, 170033.0], [139.05411, 210713.0], [149.04478, 232713.0], [151.05408, 141817.0], [152.06187, 171356.0], [163.05412, 752376.0], [164.06189, 715588.0], [165.06973, 6513828.0], [166.0731, 892465.0], [174.04626, 200568.0], [176.0619, 1447570.0], [177.06973, 574752.0], [178.07753, 817903.0], [179.08101, 167836.0], [199.03073, 3164483.0], [200.0386, 2224420.0], [201.02777, 1337845.0], [202.03563, 809119.0], [203.039, 130910.0], [212.03862, 1373955.0], [213.04192, 258939.0], [214.03564, 441187.0], [225.04282, 242563.0], [227.03664, 199273.0], [235.00748, 11147123.0], [236.01079, 1229978.0], [237.00444, 7034778.0], [238.00777, 782476.0], [239.00148, 1067891.0], [239.09473, 170807.0], [245.99968, 129434.0], [247.99655, 148575.0], [299.06155, 178785.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9Cl5", "inchikey": "CVUGPAFCQJIYDT-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC=C(C=C1)C(C1=CC=CC=C1Cl)C(Cl)(Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01512": "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02296": "Theoretical m/z 75.022928, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "122.99962": "Theoretical m/z 122.999605, Mass diff 0 (0.13 ppm), SMILES *C(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True", "137.03857": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "151.05409": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "163.05417": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "165.06979": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "170.97615": "Theoretical m/z 170.976831, Mass diff 0 (0 ppm), Formula C8H5Cl2", "175.05412": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06195": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03081": "Theoretical m/z 199.030908, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "211.03131": "Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl", "232.992": "Theoretical m/z 232.992481, Mass diff 0 (0 ppm), Formula C13H7Cl2", "235.00755": "Theoretical m/z 235.007587, Mass diff 0 (0.16 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True", "280.96875": "Theoretical m/z 280.968622, Mass diff 0 (0.46 ppm), SMILES *C(*)(Cl)C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H11Cl3-3H]+, Rule of HR True"}, "num_peaks": "66", "compound_name": "2,4'-Dichlorodiphenyltrichloroethane", "retention_time": null, "retention_index": 2336.2, "precursor_mz": 321.92813, "collision_energy": "70eV", "peaks_json": [[74.01512, 136353.0], [75.02296, 246773.0], [81.52686, 99307.0], [87.02296, 170598.0], [88.03078, 237326.0], [95.08556, 54098.0], [96.03386, 84142.0], [98.01511, 73628.0], [99.02293, 133347.0], [105.01132, 139916.0], [106.00983, 68583.0], [122.99962, 112294.0], [136.00743, 264563.0], [137.03857, 91407.0], [138.00446, 122629.0], [139.0542, 70798.0], [149.0448, 101467.0], [150.04646, 108714.0], [151.05409, 63349.0], [162.04633, 55993.0], [163.05417, 408080.0], [164.06194, 426916.0], [165.06979, 2990469.0], [166.07317, 423620.0], [169.96838, 74595.0], [170.97615, 83307.0], [171.96542, 60952.0], [172.97319, 85674.0], [174.04628, 144912.0], [175.05412, 119578.0], [176.06195, 806894.0], [177.06525, 219859.0], [178.07756, 124331.0], [193.0648, 55929.0], [199.03081, 961054.0], [200.03867, 842271.0], [201.02788, 433569.0], [202.03577, 280363.0], [203.0389, 58632.0], [210.02304, 143105.0], [211.03131, 74063.0], [211.06042, 88326.0], [212.0387, 982343.0], [213.04192, 164529.0], [214.03571, 299552.0], [232.992, 56981.0], [235.00755, 5386767.0], [236.01086, 745878.0], [237.00452, 3435183.0], [238.00786, 476798.0], [239.00159, 583055.0], [240.00508, 74517.0], [245.9997, 865812.0], [247.00273, 174524.0], [247.99672, 583312.0], [248.99971, 114885.0], [249.99384, 103538.0], [280.96875, 119520.0], [281.97662, 202429.0], [282.96576, 137895.0], [283.97366, 175790.0], [284.9628, 60788.0], [285.97092, 53943.0], [315.93722, 135226.0], [317.93433, 160217.0], [319.9313, 74795.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl4O2", "inchikey": "QIKHBBZEUNSCAF-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC2=C(OC3=C(Cl)C(Cl)=CC=C3O2)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03859": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "84.98395": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "96.98401": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.0227": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "112.97882": "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO", "220.95566": "Theoretical m/z 220.956095, Mass diff 0 (0 ppm), Formula C11H3Cl2O", "228.93707": "Theoretical m/z 228.937858, Mass diff 0 (0 ppm), Formula C10H4Cl3", "256.93222": "Theoretical m/z 256.932773, Mass diff 0 (0 ppm), Formula C11H4Cl3O", "260.9263": "Theoretical m/z 260.927687, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O2", "284.92712": "Theoretical m/z 284.927143, Mass diff 0 (0.08 ppm), SMILES *C=1C(Cl)=CC=C2OC=3C=C(Cl)C=C(Cl)C3OC12, Annotation [C12H5Cl3O2-H]+, Rule of HR True", "319.89587": "Theoretical m/z 319.895997, Mass diff 0 (0.4 ppm), SMILES ClC=1C=C(Cl)C=2OC3=C(Cl)C(Cl)=CC=C3OC2C1, Annotation [C12H4Cl4O2]+, Rule of HR False"}, "num_peaks": "66", "compound_name": "1,2,7,9-Tetrachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2339.3, "precursor_mz": 319.89587, "collision_energy": "70eV", "peaks_json": [[70.07767, 2036.0], [77.03859, 6958.0], [82.07768, 3058.0], [83.97614, 6197.0], [84.98395, 11067.0], [92.06209, 4710.0], [96.98401, 13512.0], [97.98249, 7298.0], [99.0227, 4665.0], [104.06208, 6710.0], [105.06992, 5648.0], [106.07769, 2621.0], [109.10122, 2898.0], [112.97882, 2565.0], [114.97585, 3986.0], [115.05426, 5949.0], [121.0647, 23604.0], [124.03071, 3694.0], [131.08556, 4713.0], [146.07253, 2568.0], [150.04442, 6189.0], [157.10101, 2073.0], [157.99173, 5469.0], [159.94757, 9133.0], [160.94627, 7867.0], [166.07744, 4011.0], [167.05536, 4300.0], [169.03456, 3674.0], [173.13238, 2633.0], [184.08829, 6706.0], [192.98012, 2529.0], [193.96837, 54233.0], [194.9959, 2409.0], [195.96542, 39275.0], [196.97511, 4054.0], [197.13187, 2283.0], [207.03224, 3611.0], [207.10199, 3165.0], [208.03175, 2517.0], [220.95566, 2357.0], [225.04289, 13755.0], [227.92934, 4071.0], [228.93707, 5130.0], [230.93425, 12714.0], [230.9808, 2425.0], [239.17924, 2598.0], [256.93222, 52443.0], [257.93555, 8501.0], [258.92932, 44747.0], [260.9263, 32075.0], [262.92346, 2084.0], [268.97861, 2141.0], [282.05096, 2501.0], [283.03036, 2806.0], [284.92712, 22368.0], [286.92426, 21218.0], [288.92075, 6964.0], [319.89587, 68609.0], [320.89963, 19553.0], [321.89291, 201528.0], [322.89581, 15220.0], [323.88989, 78287.0], [324.89316, 4390.0], [325.88702, 5397.0], [356.07016, 17772.0], [400.98398, 2025.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3", "inchikey": "BZTYNSQSZHARAZ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02294": "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01508": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "99.02292": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "123.02289": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "125.03858": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "149.03853": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "151.05411": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "185.01515": "Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C(*)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H9Cl-3H]+, Rule of HR True", "220.99208": "Theoretical m/z 220.991932, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(C(Cl)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True", "255.96072": "Theoretical m/z 255.960786, Mass diff 0 (0.26 ppm), SMILES ClC=1C=CC(=CC1)C2=CC=C(Cl)C=C2Cl, Annotation [C12H7Cl3]+, Rule of HR False"}, "num_peaks": "40", "compound_name": "2,4,4'-Trichlorobiphenyl", "retention_time": null, "retention_index": 1905.2, "precursor_mz": 255.96072, "collision_energy": "70eV", "peaks_json": [[74.01511, 362321.0], [75.02294, 807502.0], [85.00729, 127419.0], [86.01508, 162282.0], [87.02295, 136960.0], [92.00346, 162225.0], [93.01131, 624346.0], [94.00983, 177287.0], [98.01511, 348515.0], [99.02292, 371828.0], [109.99179, 509319.0], [110.99031, 437917.0], [122.01505, 173550.0], [123.02289, 264199.0], [124.03074, 121914.0], [125.03858, 164032.0], [149.03853, 339675.0], [150.04633, 2123600.0], [151.05411, 1159387.0], [152.05743, 136887.0], [160.00731, 174886.0], [169.0647, 381472.0], [179.06027, 251090.0], [184.00728, 147058.0], [185.01515, 189170.0], [186.02295, 7140482.0], [187.02626, 968763.0], [188.01996, 2351637.0], [189.0233, 237938.0], [219.98402, 467887.0], [220.99208, 328157.0], [221.98102, 380332.0], [222.98904, 230166.0], [255.96072, 10793160.0], [256.96405, 1401491.0], [257.9577, 10422625.0], [258.96109, 1264260.0], [259.95474, 3346546.0], [260.95807, 411088.0], [261.95181, 365239.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "LAHWLEDBADHJGA-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00732": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01511": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02298": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00733": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98405": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98404": "Theoretical m/z 108.983957, Mass diff 0 (0.76 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "119.99942": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "121.00726": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02295": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "137.03868": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "147.02287": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03859": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99957": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97646": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "288.91412": "Theoretical m/z 288.91399, Mass diff 0 (0.45 ppm), SMILES *C1=CC(Cl)=C(C=C1Cl)C2=CC(Cl)=CC=C2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True", "323.88284": "Theoretical m/z 323.882844, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "81", "compound_name": "2,2',4,5,5'-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2135.0, "precursor_mz": 323.88284, "collision_energy": "70eV", "peaks_json": [[73.00732, 49115.0], [73.04685, 53340.0], [73.51125, 59996.0], [74.01511, 165272.0], [75.02298, 48845.0], [85.00733, 94807.0], [86.01511, 78988.0], [91.49956, 51376.0], [92.0035, 259166.0], [92.5052, 52327.0], [93.00208, 85932.0], [96.98405, 71619.0], [98.01518, 260689.0], [99.02298, 131533.0], [107.9762, 83899.0], [108.98404, 404978.0], [109.98254, 309832.0], [110.98106, 104312.0], [119.99942, 47711.0], [121.00726, 59211.0], [122.01511, 204103.0], [123.02295, 133375.0], [126.97234, 511145.0], [127.97086, 576667.0], [128.4725, 63082.0], [128.96938, 164455.0], [131.9762, 63983.0], [137.03868, 49392.0], [143.95284, 77054.0], [144.45683, 45391.0], [144.95134, 157259.0], [145.45546, 54036.0], [146.01509, 188732.0], [147.02287, 185153.0], [148.03073, 179377.0], [149.03859, 224942.0], [157.99167, 61544.0], [161.94116, 68060.0], [162.93964, 75797.0], [163.9382, 67183.0], [181.99173, 80837.0], [182.99957, 204808.0], [184.00738, 1189237.0], [184.9966, 49662.0], [185.01071, 197139.0], [186.0044, 413810.0], [187.00778, 48114.0], [193.96841, 54801.0], [205.92654, 60721.0], [217.96851, 416228.0], [218.97646, 315808.0], [219.96552, 305748.0], [220.97353, 187740.0], [221.96256, 73169.0], [236.98686, 72373.0], [238.98399, 48982.0], [246.9825, 79209.0], [253.94518, 3888313.0], [254.94844, 421478.0], [255.94218, 3700773.0], [256.9455, 395366.0], [257.93924, 1194810.0], [258.9426, 90453.0], [259.93628, 133179.0], [287.90637, 54496.0], [288.91412, 1152832.0], [289.91681, 180443.0], [290.91113, 1581260.0], [291.91388, 164712.0], [292.9082, 700410.0], [293.91098, 62132.0], [294.90521, 164324.0], [323.88284, 2519352.0], [324.8862, 253157.0], [325.87982, 4484672.0], [326.88315, 453855.0], [327.8768, 2812167.0], [328.88016, 331733.0], [329.87387, 899687.0], [330.87717, 113344.0], [331.87085, 152004.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "SXZSFWHOSHAKMN-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01506": "Theoretical m/z 74.015103, Mass diff 0 (0.58 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "85.00724": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01505": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.02291": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98394": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "123.0228": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98389": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03848": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99936": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97614": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "323.88257": "Theoretical m/z 323.882844, Mass diff 0 (0.85 ppm), SMILES ClC=1C=CC(=CC1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "58", "compound_name": "2,3',4,4',5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2262.5, "precursor_mz": 323.88257, "collision_energy": "70eV", "peaks_json": [[74.01506, 121761.0], [85.00724, 50108.0], [86.01505, 74621.0], [92.00343, 189857.0], [93.00198, 69927.0], [98.01509, 182582.0], [99.02291, 88572.0], [107.97611, 56733.0], [108.98394, 260170.0], [109.98245, 208258.0], [122.015, 124258.0], [123.0228, 88868.0], [126.97224, 372193.0], [127.47389, 58260.0], [127.97074, 327513.0], [128.96925, 78844.0], [132.98389, 52453.0], [143.95276, 68973.0], [144.9512, 101142.0], [146.01497, 87971.0], [147.0228, 119807.0], [148.03061, 117157.0], [149.03848, 150431.0], [162.93951, 64638.0], [181.99155, 57645.0], [182.99936, 127651.0], [184.00722, 833968.0], [185.01054, 166521.0], [186.00423, 268578.0], [203.92932, 79849.0], [205.92633, 77316.0], [217.96829, 343836.0], [218.97614, 174083.0], [219.96532, 244678.0], [220.97337, 115430.0], [221.96231, 54197.0], [236.98679, 89669.0], [246.98233, 69443.0], [253.94498, 2202976.0], [254.94827, 311280.0], [255.94197, 1979242.0], [256.94528, 280347.0], [257.93903, 611890.0], [258.94235, 83724.0], [259.93622, 52433.0], [287.90594, 47028.0], [289.90302, 131453.0], [290.91144, 53359.0], [291.91907, 91471.0], [323.88257, 2916298.0], [324.88596, 383362.0], [325.87955, 4664260.0], [326.88287, 585781.0], [327.87649, 2744785.0], [328.87982, 371195.0], [329.87357, 928666.0], [330.8768, 124664.0], [331.87054, 133304.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "RPUMZMSNLZHIGZ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "108.98397": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "120.98383": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "121.00719": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02286": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98392": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03859": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "144.98379": "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl", "147.02281": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98378": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "170.99942": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "180.96053": "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "204.91838": "Theoretical m/z 204.914536, Mass diff -0.004 (0 ppm), Formula C5H5Cl4", "216.96054": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "322.87479": "Theoretical m/z 322.875019, Mass diff 0 (0.71 ppm), SMILES *C=1C=C(Cl)C(=CC1Cl)C=2C=CC(Cl)=C(Cl)C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84372": "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=C(Cl)C1Cl)C2=CC(Cl)=C(Cl)C=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "94", "compound_name": "2,2',3,4,4',5'-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2356.3, "precursor_mz": 357.84372, "collision_energy": "70eV", "peaks_json": [[73.04677, 37322.0], [74.01508, 72012.0], [83.97615, 65446.0], [85.00729, 78595.0], [86.01507, 66445.0], [90.49171, 37211.0], [91.05424, 37488.0], [91.49025, 34765.0], [98.01511, 172025.0], [107.97614, 49246.0], [108.48, 59586.0], [108.98397, 318358.0], [109.47859, 71962.0], [109.98247, 259236.0], [119.97612, 55278.0], [120.98383, 37309.0], [121.00719, 64004.0], [122.01503, 147119.0], [123.02286, 50120.0], [125.96446, 166625.0], [126.96297, 137117.0], [127.96152, 53454.0], [131.97612, 90947.0], [132.98392, 99028.0], [137.03859, 34213.0], [143.95274, 477648.0], [144.45442, 39984.0], [144.95125, 623040.0], [144.98379, 36440.0], [145.45291, 63006.0], [145.94977, 266997.0], [146.015, 149023.0], [146.45143, 35546.0], [146.94829, 47659.0], [147.02281, 93557.0], [148.03059, 101898.0], [149.04475, 43584.0], [156.98378, 37056.0], [157.99165, 61243.0], [161.43738, 36083.0], [161.93176, 63881.0], [162.43587, 58508.0], [170.99942, 34702.0], [179.92001, 102524.0], [180.91856, 121919.0], [180.96053, 40100.0], [181.91713, 37788.0], [181.99161, 246728.0], [182.9994, 191896.0], [183.98871, 96091.0], [184.99641, 39095.0], [203.92938, 41978.0], [204.91838, 34124.0], [215.95274, 40255.0], [216.96054, 91272.0], [217.96837, 1054255.0], [218.97166, 204929.0], [219.96539, 671639.0], [220.96874, 80982.0], [221.96242, 111605.0], [225.0428, 37277.0], [227.92924, 48760.0], [229.92635, 43381.0], [237.89034, 38952.0], [239.8875, 62659.0], [251.92935, 229459.0], [252.93759, 212847.0], [253.92645, 220901.0], [254.93457, 204139.0], [256.93176, 63527.0], [287.9061, 2293216.0], [288.90939, 308496.0], [289.90311, 2906178.0], [290.90637, 378323.0], [291.90015, 1211029.0], [292.90338, 182757.0], [293.89722, 304835.0], [294.90036, 38263.0], [322.87479, 486244.0], [323.87903, 84400.0], [324.87183, 781733.0], [325.87616, 58304.0], [326.86887, 491506.0], [327.87302, 57032.0], [328.86588, 149591.0], [357.84372, 1755078.0], [358.84705, 227966.0], [359.84067, 3308778.0], [360.84402, 427879.0], [361.83768, 2589457.0], [362.8411, 338154.0], [363.83466, 1091533.0], [364.83798, 147240.0], [365.8316, 254076.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "MVWHGTYKUMDIHL-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00729": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00727": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98402": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02289": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98398": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "120.98393": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "121.00719": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02285": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98392": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03854": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "144.98401": "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl", "147.02286": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98386": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "168.98369": "Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl", "170.99942": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "178.92154": "Theoretical m/z 178.921665, Mass diff 0 (0.7 ppm), SMILES *C=1C=C(Cl)C(Cl)=CC1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True", "180.96054": "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2", "182.99937": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96065": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "322.87488": "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84375": "Theoretical m/z 357.843873, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "118", "compound_name": "2,2',4,4',5,5'-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2293.5, "precursor_mz": 367.8283, "collision_energy": "70eV", "peaks_json": [[73.00729, 49024.0], [73.04681, 57476.0], [73.5112, 29476.0], [74.01509, 67967.0], [83.97617, 56218.0], [85.00727, 64327.0], [86.0151, 55344.0], [90.49173, 44002.0], [90.99567, 32472.0], [91.05427, 27277.0], [91.49959, 30919.0], [96.98402, 30930.0], [98.01512, 133004.0], [99.02289, 39595.0], [107.97611, 84343.0], [108.48003, 50116.0], [108.98398, 298489.0], [109.48566, 54479.0], [109.9825, 215494.0], [110.98105, 61171.0], [119.97614, 49388.0], [120.98393, 29741.0], [121.00719, 51469.0], [122.01508, 119989.0], [123.02285, 49211.0], [125.96448, 145901.0], [126.96298, 139985.0], [127.96149, 45906.0], [131.97614, 77638.0], [132.98392, 81237.0], [133.97311, 43869.0], [134.98088, 36438.0], [137.03854, 32557.0], [143.95279, 426571.0], [144.45441, 46231.0], [144.95128, 518072.0], [144.98401, 28770.0], [145.45294, 59909.0], [145.9498, 375499.0], [146.01502, 146001.0], [146.4514, 27963.0], [146.94827, 51493.0], [147.02286, 155576.0], [148.03067, 82838.0], [149.04477, 38976.0], [155.97597, 38072.0], [156.98386, 37017.0], [157.99165, 46142.0], [160.93318, 31362.0], [161.43715, 39863.0], [161.9317, 55568.0], [162.43587, 60388.0], [162.93028, 40911.0], [163.43442, 39603.0], [168.98369, 38898.0], [170.99942, 33348.0], [178.92154, 37180.0], [179.9201, 61517.0], [180.91866, 105500.0], [180.96054, 47535.0], [181.91719, 31389.0], [181.99167, 171559.0], [182.99937, 165339.0], [183.98871, 80929.0], [184.99661, 45156.0], [191.95267, 32998.0], [193.94952, 25740.0], [201.01007, 28268.0], [203.92946, 46036.0], [204.91864, 27706.0], [205.92651, 44218.0], [215.9528, 32365.0], [216.96065, 79414.0], [217.96841, 914005.0], [218.97163, 174850.0], [219.96542, 573949.0], [220.96875, 82699.0], [221.96249, 94643.0], [225.04279, 34534.0], [227.9294, 34191.0], [229.92654, 34162.0], [234.97116, 27562.0], [237.8904, 26616.0], [239.88756, 32340.0], [251.92949, 188559.0], [252.93764, 185949.0], [253.9265, 225013.0], [254.93463, 178664.0], [255.92358, 91846.0], [256.93185, 63653.0], [270.94806, 36967.0], [272.94516, 26749.0], [280.94339, 29758.0], [287.90616, 1931071.0], [288.90942, 262630.0], [289.90314, 2492554.0], [290.90637, 318058.0], [291.90021, 1180105.0], [292.90341, 148383.0], [293.89728, 267800.0], [294.90008, 29057.0], [322.87488, 566478.0], [323.87881, 99462.0], [324.87186, 932705.0], [325.87595, 121902.0], [326.8689, 579577.0], [327.87176, 72427.0], [328.86597, 185670.0], [330.86307, 28803.0], [357.84375, 1294426.0], [358.84711, 162895.0], [359.84073, 2498988.0], [360.84415, 310415.0], [361.83774, 1928409.0], [362.8411, 245951.0], [363.83472, 820674.0], [364.83807, 103641.0], [365.8316, 195654.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "WBHQEUPUMONIKF-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00728": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00726": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "97.00721": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "106.94494": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "108.98386": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "109.00729": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "119.99937": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "121.00717": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "130.94495": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "132.98379": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "142.94493": "Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "147.02278": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98387": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "166.94495": "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2", "180.98386": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "204.96051": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "214.92139": "Theoretical m/z 214.922208, Mass diff 0 (0 ppm), Formula C9H2Cl3", "216.96066": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "286.89841": "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4", "356.83578": "Theoretical m/z 356.836048, Mass diff 0 (0.75 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.80481": "Theoretical m/z 391.804902, Mass diff 0 (0.23 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "122", "compound_name": "2,2',3,4,4',5,5'-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2504.8, "precursor_mz": 391.80481, "collision_energy": "70eV", "peaks_json": [[73.00728, 35826.0], [73.0468, 39971.0], [74.01507, 30362.0], [83.97613, 42210.0], [85.00726, 39218.0], [86.01507, 36870.0], [89.98776, 40502.0], [90.49173, 45364.0], [90.99559, 27944.0], [91.05424, 30969.0], [95.9761, 22043.0], [97.00721, 20897.0], [98.01511, 61238.0], [106.94494, 23188.0], [107.47217, 27740.0], [107.97608, 102915.0], [108.47995, 57727.0], [108.98386, 33828.0], [109.00729, 67820.0], [110.0151, 58007.0], [117.9371, 21693.0], [119.9761, 44531.0], [119.99937, 54729.0], [121.00717, 34394.0], [122.01507, 72476.0], [125.46052, 34042.0], [125.96443, 203426.0], [126.45897, 55841.0], [126.96295, 200972.0], [127.46461, 34183.0], [127.96147, 56168.0], [130.94495, 26910.0], [131.9761, 86933.0], [132.98379, 60059.0], [133.97319, 34141.0], [141.9371, 26207.0], [142.94493, 112323.0], [143.94345, 129582.0], [143.976, 29648.0], [144.94194, 57527.0], [146.01498, 170141.0], [147.02278, 73125.0], [155.97597, 41708.0], [156.98387, 30091.0], [157.97296, 26358.0], [160.93321, 275102.0], [161.43491, 39307.0], [161.93175, 455646.0], [162.43341, 49854.0], [162.93027, 222075.0], [163.43188, 35040.0], [163.92874, 87935.0], [166.94495, 27256.0], [167.9761, 40242.0], [168.94196, 23075.0], [178.41779, 25465.0], [178.91216, 42363.0], [179.41618, 34941.0], [179.91072, 44525.0], [179.97597, 100996.0], [180.41473, 45014.0], [180.98386, 75325.0], [181.99155, 179822.0], [182.99496, 33027.0], [191.95273, 42602.0], [193.94974, 25912.0], [195.9019, 31066.0], [196.90054, 74280.0], [197.89903, 56754.0], [198.89754, 38073.0], [203.92952, 26883.0], [204.96051, 26554.0], [206.9763, 20614.0], [214.92139, 24094.0], [215.95273, 137657.0], [216.96066, 114687.0], [217.94974, 119056.0], [218.95775, 78085.0], [219.94693, 30079.0], [237.8904, 20626.0], [251.92937, 726661.0], [252.93256, 139554.0], [253.92639, 717337.0], [254.92966, 96889.0], [255.92346, 195870.0], [256.92676, 31453.0], [261.89026, 21240.0], [263.88751, 32346.0], [285.89047, 103154.0], [286.89841, 153754.0], [287.88745, 151855.0], [288.89545, 191413.0], [289.88464, 85894.0], [290.89255, 94385.0], [291.90131, 37011.0], [321.86694, 1209727.0], [322.87012, 160656.0], [323.86392, 1933824.0], [324.8671, 247500.0], [325.86096, 1138098.0], [326.8641, 153575.0], [327.85797, 360189.0], [328.86121, 50951.0], [329.85492, 25574.0], [356.83578, 309802.0], [357.84088, 47489.0], [358.83282, 517099.0], [359.83777, 90974.0], [360.82986, 440087.0], [361.83398, 69329.0], [362.82694, 180250.0], [363.83026, 22548.0], [364.82376, 28817.0], [391.80481, 803866.0], [392.80817, 104528.0], [393.80167, 1690056.0], [394.80502, 232676.0], [395.79871, 1517478.0], [396.80212, 216255.0], [397.79572, 817244.0], [398.79916, 119227.0], [399.79269, 220494.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "HCWZEPKLWVAEOV-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00728": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.0229": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "96.98392": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02289": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98396": "Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02286": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "135.02289": "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3", "144.96051": "Theoretical m/z 144.960636, Mass diff 0 (0.87 ppm), SMILES *C1=CC(Cl)=CC=C1Cl, Annotation [C6H4Cl2-H]+, Rule of HR True", "146.99942": "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl", "147.02281": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03848": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "158.99947": "Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl", "185.01506": "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl", "254.95282": "Theoretical m/z 254.952961, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92169": "Theoretical m/z 289.921815, Mass diff 0 (0.43 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "70", "compound_name": "2,2',5,5'-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1967.4, "precursor_mz": 289.92169, "collision_energy": "70eV", "peaks_json": [[72.98392, 71693.0], [73.0468, 80242.0], [74.01507, 336544.0], [75.02293, 367713.0], [85.00728, 138714.0], [86.01507, 161851.0], [87.0229, 93097.0], [92.00343, 567988.0], [92.50509, 85530.0], [93.00199, 198648.0], [96.98392, 115879.0], [98.01507, 404479.0], [99.02289, 308638.0], [106.51041, 78043.0], [108.98396, 201972.0], [109.99176, 853173.0], [110.49343, 97244.0], [110.99026, 579734.0], [111.98881, 85321.0], [122.01504, 252879.0], [123.02286, 360572.0], [124.0307, 133618.0], [126.97225, 267640.0], [127.47623, 73300.0], [127.97077, 254758.0], [128.4747, 72290.0], [128.96934, 80746.0], [135.02289, 83372.0], [144.96051, 112378.0], [145.95906, 116038.0], [146.01498, 100325.0], [146.99942, 129562.0], [147.02281, 222398.0], [148.03059, 135381.0], [149.03848, 557144.0], [150.04626, 1694279.0], [151.04958, 235049.0], [158.99947, 82437.0], [160.00728, 74173.0], [169.96825, 89886.0], [184.00725, 795416.0], [185.01506, 544444.0], [186.00429, 337156.0], [187.01213, 154308.0], [193.96826, 82187.0], [203.02562, 305147.0], [205.02272, 95630.0], [213.02127, 202593.0], [219.98395, 7135788.0], [220.98724, 927331.0], [221.98093, 4612360.0], [222.98428, 591045.0], [223.97798, 763507.0], [224.98137, 92759.0], [253.94502, 129445.0], [254.95282, 3046484.0], [255.95593, 477836.0], [256.94983, 2943332.0], [257.95288, 384284.0], [258.94696, 913976.0], [259.94989, 106619.0], [260.94409, 100056.0], [289.92169, 4850866.0], [290.92505, 625450.0], [291.91867, 6226534.0], [292.92203, 807667.0], [293.91571, 2993889.0], [294.91898, 378662.0], [295.91266, 648459.0], [296.91586, 79360.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "CKUBKYSLNCKBOI-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=CC(=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01507": "Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02292": "Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00725": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01504": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02292": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "96.98399": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02291": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98396": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "111.02286": "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3", "123.02286": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "182.99928": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "185.01514": "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl", "218.97629": "Theoretical m/z 218.976281, Mass diff 0 (0.04 ppm), SMILES *C=1C=CC=C(C1)C2=C(*)C=C(Cl)C=C2Cl, Annotation [C12H8Cl2-3H]+, Rule of HR True", "254.95299": "Theoretical m/z 254.952961, Mass diff 0 (0.12 ppm), SMILES *C=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92172": "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "61", "compound_name": "2,3',4,6-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1958.0, "precursor_mz": 289.92172, "collision_energy": "70eV", "peaks_json": [[74.01507, 168854.0], [75.02292, 192552.0], [85.00725, 77142.0], [86.01504, 81705.0], [87.02292, 61389.0], [92.00343, 345697.0], [93.00201, 111447.0], [96.98399, 67706.0], [98.01508, 239063.0], [99.02291, 155481.0], [108.98396, 127841.0], [109.99177, 414078.0], [110.99027, 278224.0], [111.02286, 62866.0], [121.02834, 84986.0], [122.01504, 148529.0], [123.02286, 210108.0], [124.03072, 54174.0], [126.97225, 181145.0], [127.47397, 57521.0], [127.97076, 165187.0], [128.9693, 58802.0], [146.015, 98418.0], [147.0228, 89928.0], [147.06548, 86753.0], [148.03066, 69753.0], [149.02322, 1010868.0], [150.04628, 971692.0], [151.04956, 137323.0], [160.0072, 56012.0], [177.09088, 57300.0], [182.99928, 55799.0], [184.00726, 527912.0], [185.01514, 327636.0], [186.00426, 222024.0], [187.01215, 91797.0], [193.9682, 60086.0], [203.02564, 159382.0], [205.02277, 57946.0], [205.08565, 57595.0], [213.02129, 110882.0], [218.97629, 61407.0], [219.98398, 3719134.0], [220.98724, 579427.0], [221.98097, 2286110.0], [222.98425, 322337.0], [223.97798, 390997.0], [253.94499, 148375.0], [254.95299, 329668.0], [255.94209, 187557.0], [256.94998, 349915.0], [257.9393, 94393.0], [258.94702, 103314.0], [289.92172, 4329966.0], [290.92511, 612410.0], [291.9187, 5407150.0], [292.92203, 783945.0], [293.91571, 2553950.0], [294.91888, 377218.0], [295.91263, 535235.0], [296.91598, 73875.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "HDULUCZRGGWTMZ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00727": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.02289": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98393": "Theoretical m/z 108.983957, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02285": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "144.9839": "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl", "146.99951": "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03845": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "185.01498": "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl", "254.9529": "Theoretical m/z 254.952961, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=C(Cl)C=C(Cl)C2, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92172": "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "51", "compound_name": "2,3',5',6-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1964.7, "precursor_mz": 289.92172, "collision_energy": "70eV", "peaks_json": [[74.01507, 4419034.0], [75.02293, 6029389.0], [85.00727, 2330167.0], [86.01507, 2539083.0], [92.00343, 10022139.0], [93.00198, 3206603.0], [98.01509, 7002333.0], [99.02289, 5541008.0], [108.98393, 1858136.0], [109.99176, 9472445.0], [110.99026, 7249389.0], [122.01502, 2568782.0], [123.02285, 6152980.0], [126.97224, 4695100.0], [127.47616, 1590950.0], [127.97076, 4936486.0], [128.47467, 1699812.0], [144.9839, 1557854.0], [146.01492, 1600908.0], [146.99951, 1744582.0], [147.0228, 3618044.0], [148.03066, 2657064.0], [149.03845, 9980351.0], [150.04626, 28800946.0], [151.04962, 2782250.0], [169.96837, 1575990.0], [184.00726, 15267581.0], [185.01498, 10438484.0], [186.0043, 6247950.0], [187.01201, 3361732.0], [203.02566, 2998792.0], [219.98396, 114490120.0], [220.98727, 15845796.0], [221.98094, 75084184.0], [222.98424, 10050279.0], [223.97798, 12443963.0], [224.98134, 1557077.0], [253.94496, 3163522.0], [254.9529, 17607464.0], [255.94205, 5443356.0], [256.94998, 17173664.0], [257.95276, 3018352.0], [258.94696, 5393340.0], [289.92172, 122066280.0], [290.92508, 15353658.0], [291.9187, 154295952.0], [292.92203, 20451212.0], [293.91568, 61936836.0], [294.91894, 9001801.0], [295.91263, 11631765.0], [296.91598, 1904012.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "SUOAMBOBSWRMNQ-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00729": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98399": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98399": "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "120.98395": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "123.02289": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98396": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03859": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "147.02284": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.0385": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "158.9995": "Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl", "182.99951": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.9764": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "288.914": "Theoretical m/z 288.91399, Mass diff 0 (0.04 ppm), SMILES *C1=C(Cl)C=C(Cl)C=C1C=2C=CC(Cl)=CC2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True", "323.88272": "Theoretical m/z 323.882844, Mass diff 0 (0.38 ppm), SMILES ClC=1C=CC(=C(Cl)C1)C2=CC(Cl)=CC(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "89", "compound_name": "2,2',3,4',5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2134.2, "precursor_mz": 323.88272, "collision_energy": "70eV", "peaks_json": [[73.00729, 1413012.0], [73.5112, 828937.0], [74.0151, 2308691.0], [75.02293, 862082.0], [83.97614, 948542.0], [85.00729, 1343116.0], [86.01511, 1285818.0], [91.49956, 828504.0], [92.00346, 4153861.0], [92.50514, 619015.0], [93.00204, 1172871.0], [96.98399, 1005127.0], [98.01511, 3613357.0], [99.02293, 1828363.0], [107.97612, 1159370.0], [108.98399, 5734263.0], [109.48568, 742034.0], [109.98249, 4221164.0], [110.981, 1390199.0], [119.97619, 789206.0], [120.98395, 882507.0], [122.01507, 3084588.0], [123.02289, 2629704.0], [124.03074, 616613.0], [126.97229, 8263970.0], [127.47397, 1095289.0], [127.9708, 8049811.0], [128.47246, 890525.0], [128.96932, 2529931.0], [131.97607, 880075.0], [132.98396, 1166189.0], [134.01502, 785739.0], [134.981, 694237.0], [137.03859, 789862.0], [143.95277, 1944843.0], [144.45679, 667913.0], [144.95129, 2619597.0], [145.45532, 834756.0], [145.94984, 1074221.0], [146.01508, 3121011.0], [147.02284, 2908670.0], [148.03067, 2710110.0], [149.0385, 3709466.0], [157.99167, 883768.0], [158.9995, 623553.0], [162.93959, 939836.0], [163.93811, 645968.0], [181.99165, 1207834.0], [182.99951, 3261786.0], [184.00729, 18871096.0], [185.01062, 3407926.0], [186.00435, 6227024.0], [187.00768, 727016.0], [193.96832, 875071.0], [205.92641, 584848.0], [217.96838, 6022010.0], [218.9764, 5208298.0], [219.96542, 4627166.0], [220.97346, 3082795.0], [221.96242, 1099147.0], [222.97046, 618837.0], [236.98692, 1136109.0], [238.98372, 682602.0], [246.98245, 1204291.0], [248.97952, 815047.0], [253.94508, 57280164.0], [254.94836, 7761293.0], [255.94206, 55440044.0], [256.9454, 7009622.0], [257.93912, 17478932.0], [258.94244, 2150148.0], [259.93622, 2007112.0], [287.90591, 785468.0], [288.914, 23386100.0], [289.9169, 3832980.0], [290.91101, 29685224.0], [291.91394, 4005193.0], [292.90805, 14183492.0], [293.9111, 1775306.0], [294.90497, 2984590.0], [323.88272, 35021692.0], [324.88605, 4293714.0], [325.87967, 55625832.0], [326.883, 7154100.0], [327.87665, 34696428.0], [328.87997, 4499654.0], [329.87372, 11441034.0], [330.87711, 1418243.0], [331.87076, 1811195.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "BQENMISTWGTJIJ-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01507": "Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02294": "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00728": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01508": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98396": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "123.02287": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.9839": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.0385": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99945": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97638": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "323.88266": "Theoretical m/z 323.882844, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=C(C1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "58", "compound_name": "2,3,3',4,5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2258.7, "precursor_mz": 323.88266, "collision_energy": "70eV", "peaks_json": [[74.01507, 1480924.0], [75.02294, 969196.0], [85.00728, 921775.0], [86.01508, 788128.0], [92.00344, 3230023.0], [93.00199, 968051.0], [98.01511, 2377935.0], [99.0229, 1229602.0], [107.97609, 1234356.0], [108.98396, 4200307.0], [109.98248, 3404975.0], [122.01504, 2039627.0], [123.02287, 1803384.0], [126.97226, 5951016.0], [127.97076, 5522212.0], [128.47243, 704096.0], [128.96927, 1830038.0], [131.97609, 1113315.0], [132.9839, 900849.0], [143.95276, 2042551.0], [144.95128, 2883706.0], [145.94977, 1107744.0], [146.01503, 2175366.0], [147.0228, 1674502.0], [148.03064, 1605556.0], [149.0385, 3296970.0], [182.99945, 2475054.0], [184.00726, 15100134.0], [184.99654, 711499.0], [185.0106, 2250271.0], [186.00429, 4730404.0], [193.9682, 768854.0], [217.96837, 5214658.0], [218.97638, 3481540.0], [219.96535, 4231638.0], [220.9735, 2006493.0], [236.98671, 956661.0], [246.98244, 932084.0], [253.94501, 38403068.0], [254.9483, 5545256.0], [255.94203, 36823152.0], [256.94534, 3474397.0], [257.93909, 11322146.0], [258.94244, 1595360.0], [259.93619, 1010009.0], [287.9061, 1353893.0], [288.91422, 1334546.0], [289.90314, 1845523.0], [290.91119, 1870134.0], [323.88266, 43504888.0], [324.88602, 3190552.0], [325.87961, 69130656.0], [326.88296, 5999174.0], [327.87656, 43809764.0], [328.87994, 5217890.0], [329.87363, 13903349.0], [330.87698, 1536312.0], [331.87064, 2172725.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "MXVAYAXIPRGORY-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00732": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01511": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.02295": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98399": "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C=1C=C(*)C=C(Cl)C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02293": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98396": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02287": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03856": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99953": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97649": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "323.88278": "Theoretical m/z 323.882844, Mass diff 0 (0.2 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "59", "compound_name": "3,3',4,5,5'-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2316.2, "precursor_mz": 323.88278, "collision_energy": "70eV", "peaks_json": [[73.00732, 876875.0], [74.01511, 2011304.0], [83.97617, 860068.0], [85.00729, 1040532.0], [86.0151, 1022134.0], [92.00346, 3116206.0], [93.00201, 1008347.0], [98.01513, 2732094.0], [99.02295, 1703694.0], [107.97613, 934995.0], [108.98399, 4744768.0], [109.9825, 3377600.0], [110.98101, 1075884.0], [122.0151, 1821010.0], [123.02293, 1686068.0], [126.9723, 6111749.0], [127.47396, 862206.0], [127.97081, 5795984.0], [128.96933, 1829834.0], [132.98396, 949485.0], [143.95281, 1700985.0], [144.95132, 2217990.0], [145.94981, 882647.0], [146.01504, 1415864.0], [147.02287, 1890160.0], [148.03068, 1831282.0], [149.03856, 2685573.0], [162.93965, 883833.0], [181.99164, 899784.0], [182.99953, 2628383.0], [184.00734, 13264301.0], [185.01067, 2448793.0], [186.00436, 4226800.0], [217.96843, 5755302.0], [218.97649, 3884486.0], [219.96545, 4241614.0], [220.97359, 2342590.0], [221.96252, 1004010.0], [236.98683, 1022114.0], [246.98244, 1003759.0], [253.9451, 34761116.0], [254.94846, 4932495.0], [255.94211, 33294622.0], [256.94546, 4374900.0], [257.93915, 10524256.0], [258.9426, 1364412.0], [259.93628, 1144513.0], [287.90622, 1272897.0], [289.9032, 1959947.0], [291.90027, 1307598.0], [323.88278, 47302104.0], [324.88611, 6032019.0], [325.87973, 75422216.0], [326.88306, 9608936.0], [327.87665, 47349400.0], [328.88004, 6017132.0], [329.87369, 15151001.0], [330.87704, 1884597.0], [331.87082, 2327663.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "PITHIPNORFGJPI-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.0073": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.0073": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98392": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98399": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "119.99947": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "121.0073": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02284": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98396": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02284": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "168.96046": "Theoretical m/z 168.96118, Mass diff 0 (0 ppm), Formula C8H3Cl2", "180.98376": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96071": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "252.93759": "Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3", "322.87485": "Theoretical m/z 322.875019, Mass diff 0 (0.52 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84381": "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC(Cl)=C(C(Cl)=C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "92", "compound_name": "2,3',4,4',5',6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2305.4, "precursor_mz": 357.84381, "collision_energy": "70eV", "peaks_json": [[73.0073, 1335048.0], [73.51123, 663367.0], [74.01509, 1204484.0], [83.97615, 998969.0], [85.0073, 968546.0], [86.01511, 936857.0], [90.49174, 938040.0], [90.99562, 645830.0], [96.98392, 624273.0], [98.01512, 2406776.0], [99.0229, 635152.0], [107.97614, 1442993.0], [108.48004, 1052114.0], [108.98399, 4852882.0], [109.48563, 1050958.0], [109.9825, 3702698.0], [110.98102, 955794.0], [119.99947, 774392.0], [121.0073, 840742.0], [122.01508, 2094049.0], [123.02284, 876160.0], [125.96446, 2576642.0], [126.96302, 2626334.0], [127.96146, 787590.0], [131.97607, 1444228.0], [132.98396, 1355399.0], [133.97305, 811757.0], [134.98096, 660191.0], [143.95281, 6949772.0], [144.45444, 783555.0], [144.95129, 8602262.0], [145.45294, 1003153.0], [145.94981, 6544343.0], [146.015, 2706630.0], [146.94833, 1072226.0], [147.02284, 3247631.0], [148.03064, 1428140.0], [157.99167, 880584.0], [161.43727, 1004084.0], [161.93185, 812571.0], [162.43571, 1630895.0], [162.93036, 647704.0], [163.43433, 1031423.0], [168.96046, 708801.0], [179.9201, 936038.0], [180.91864, 1703436.0], [180.98376, 924600.0], [181.99162, 3164480.0], [182.9994, 3298858.0], [183.98872, 1449937.0], [184.99651, 991955.0], [203.92941, 801798.0], [205.92648, 847739.0], [215.9528, 576653.0], [216.96071, 1801653.0], [217.96841, 15290175.0], [218.95776, 1132590.0], [218.97171, 3016501.0], [219.96544, 9521972.0], [220.96875, 1373041.0], [221.96251, 1576848.0], [227.92937, 662560.0], [229.92647, 597331.0], [251.92946, 3722046.0], [252.93759, 3722838.0], [253.92647, 4167814.0], [254.9346, 3586176.0], [255.92349, 1614014.0], [256.9317, 1169147.0], [287.90616, 31820882.0], [288.90948, 4399560.0], [289.90314, 40485136.0], [290.90652, 5437886.0], [291.90018, 19605134.0], [292.9035, 2509861.0], [293.89728, 4191456.0], [322.87485, 2923034.0], [323.86426, 1060358.0], [324.87192, 4496002.0], [325.88031, 1103428.0], [326.86893, 2946534.0], [328.86588, 924025.0], [357.84381, 29869508.0], [358.84717, 3866049.0], [359.84076, 57028544.0], [360.84412, 7236262.0], [361.83771, 44783812.0], [362.84116, 5676280.0], [363.83475, 18634246.0], [364.83789, 2427742.0], [365.8316, 4302496.0], [366.83496, 572278.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "JHJMZCXLJXRCHK-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00728": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01508": "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00725": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "97.00732": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98394": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "121.00717": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "130.94495": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "132.98392": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03851": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "140.90581": "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3", "142.94496": "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2", "147.02278": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98384": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "166.94475": "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2", "178.92156": "Theoretical m/z 178.922208, Mass diff 0 (0 ppm), Formula C6H2Cl3", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96062": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "238.87964": "Theoretical m/z 238.875564, Mass diff -0.005 (0 ppm), Formula C5H4Cl5", "250.87978": "Theoretical m/z 250.875564, Mass diff -0.005 (0 ppm), Formula C6H4Cl5", "286.89822": "Theoretical m/z 286.89834, Mass diff 0 (0.42 ppm), SMILES *C=1C(*)=C(C(Cl)=C(Cl)C1Cl)C2=CC=CC(Cl)=C2, Annotation [C12H6Cl4-3H]+, Rule of HR True", "322.87491": "Theoretical m/z 322.875019, Mass diff 0 (0.34 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1C2=CC=CC(Cl)=C2, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84369": "Theoretical m/z 357.843873, Mass diff 0 (0.51 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "104", "compound_name": "2,3,3',4,5,6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2357.8, "precursor_mz": 357.84369, "collision_energy": "70eV", "peaks_json": [[73.00728, 251454.0], [74.01508, 366070.0], [75.02293, 367961.0], [83.97616, 294491.0], [85.00725, 418892.0], [91.49953, 283128.0], [97.00732, 392521.0], [98.01509, 281507.0], [99.0229, 311640.0], [107.97608, 369111.0], [108.98394, 2181578.0], [109.48558, 387763.0], [109.98245, 1440639.0], [117.93705, 337337.0], [119.9761, 662423.0], [121.00717, 360073.0], [122.01502, 771255.0], [125.96442, 1266073.0], [126.4661, 469269.0], [126.96294, 1219177.0], [127.46696, 284794.0], [127.96144, 370956.0], [130.94495, 291081.0], [131.97609, 1442170.0], [132.98392, 280461.0], [133.97316, 427863.0], [137.03851, 291538.0], [140.90581, 244690.0], [141.93709, 752446.0], [142.94496, 411002.0], [143.95274, 3565736.0], [144.45436, 410113.0], [144.95126, 3051477.0], [145.4529, 489107.0], [145.94975, 2040617.0], [146.01498, 660408.0], [146.94827, 302051.0], [147.02278, 1216762.0], [148.03061, 1193733.0], [155.976, 686115.0], [156.98384, 241009.0], [160.9332, 479063.0], [161.43729, 318829.0], [161.93172, 885015.0], [162.43593, 434564.0], [162.93028, 514086.0], [163.43434, 281251.0], [165.937, 240996.0], [166.94475, 296857.0], [178.92156, 572332.0], [179.92006, 424405.0], [180.91855, 279969.0], [181.99159, 636678.0], [182.9994, 1461336.0], [183.98869, 498377.0], [184.99644, 448225.0], [193.96831, 312512.0], [201.91365, 313873.0], [216.96062, 658632.0], [217.96834, 8389829.0], [218.95766, 336845.0], [218.97162, 1529098.0], [219.96535, 5302854.0], [220.96874, 812624.0], [221.96239, 939484.0], [225.91354, 407466.0], [227.91072, 344461.0], [238.87964, 396996.0], [250.87978, 263145.0], [251.92937, 1710636.0], [252.93752, 1529643.0], [253.92641, 1861917.0], [254.93452, 1343625.0], [255.92345, 771049.0], [256.93155, 451566.0], [263.8877, 253133.0], [273.84851, 239282.0], [286.89822, 293085.0], [287.90607, 15321887.0], [288.90939, 2391700.0], [289.90305, 19137548.0], [290.9064, 2805571.0], [291.90012, 8967636.0], [292.90341, 1243676.0], [293.89719, 1968694.0], [294.90045, 260167.0], [321.86688, 456940.0], [322.87491, 830664.0], [323.86408, 1063280.0], [324.87186, 1337288.0], [325.87997, 909981.0], [326.8689, 909766.0], [327.87738, 399537.0], [328.86572, 300288.0], [357.84369, 12992713.0], [358.84708, 1856743.0], [359.84064, 23564186.0], [360.84399, 3399987.0], [361.83758, 18467184.0], [362.841, 2580178.0], [363.8346, 7369355.0], [364.83792, 1125528.0], [365.83151, 1612944.0], [366.83478, 258171.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "HAZQOLYHFUUJJN-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC=C(Cl)C(=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00728": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00728": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "97.00726": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.984": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "121.00717": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.0229": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98395": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02284": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98384": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "178.92152": "Theoretical m/z 178.921665, Mass diff 0 (0.81 ppm), SMILES *C=1C(Cl)=CC=C(Cl)C1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True", "180.96042": "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "204.96062": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "216.96068": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "252.93761": "Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3", "322.87488": "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84381": "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "97", "compound_name": "2,3,3',4',5',6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2356.1, "precursor_mz": 357.84381, "collision_energy": "70eV", "peaks_json": [[73.00728, 2001439.0], [73.5112, 888113.0], [74.0151, 1842665.0], [83.97616, 1526535.0], [85.00728, 1628015.0], [86.01511, 1366227.0], [90.49174, 1248544.0], [90.99564, 830658.0], [91.49023, 894521.0], [97.00726, 917867.0], [98.01511, 3617165.0], [99.02293, 870585.0], [107.9761, 2254180.0], [108.48005, 1358138.0], [108.984, 7655590.0], [109.4786, 1433628.0], [109.98252, 5312850.0], [110.981, 1364056.0], [119.97611, 1175901.0], [121.00717, 1206170.0], [122.01506, 3341147.0], [123.0229, 1207866.0], [125.96448, 4264626.0], [126.963, 3894158.0], [127.96148, 1312804.0], [131.97615, 2122677.0], [132.98395, 2094210.0], [133.97311, 1194141.0], [134.981, 1058660.0], [143.95281, 9675491.0], [144.45444, 1069360.0], [144.95131, 12390048.0], [145.45296, 1478164.0], [145.9498, 9017158.0], [146.01502, 3783948.0], [146.94832, 1226440.0], [147.02284, 4203972.0], [148.03068, 2326924.0], [155.97601, 847179.0], [156.98384, 888677.0], [157.99176, 1209532.0], [160.9332, 1034838.0], [161.43747, 884724.0], [161.93181, 1728172.0], [162.4357, 1288316.0], [162.93034, 1094655.0], [163.43446, 823267.0], [168.9418, 1008663.0], [178.92152, 917980.0], [179.92004, 2443621.0], [180.91858, 3005291.0], [180.96042, 1552710.0], [181.9171, 899890.0], [181.99164, 4571687.0], [182.9994, 5260609.0], [183.98871, 1973912.0], [184.99644, 1452372.0], [204.96062, 874804.0], [205.92647, 841973.0], [215.95279, 1051354.0], [216.96068, 2733484.0], [217.9684, 22377460.0], [218.95779, 1576934.0], [218.97174, 4294898.0], [219.96542, 14193202.0], [220.96875, 2031920.0], [221.96251, 2304943.0], [227.92946, 916763.0], [229.9265, 891234.0], [251.92946, 5269947.0], [252.93761, 5308805.0], [253.92647, 5806923.0], [254.93456, 5061928.0], [255.92364, 2290014.0], [256.93173, 1722982.0], [287.90616, 45088884.0], [288.90945, 6196442.0], [289.90314, 59052752.0], [290.90646, 7574166.0], [291.90018, 28169676.0], [292.90353, 3448884.0], [293.89725, 5903061.0], [322.87488, 3360516.0], [323.86414, 1393039.0], [324.87201, 5498215.0], [325.88, 1072410.0], [326.86902, 3467760.0], [328.86612, 1026676.0], [357.84381, 42607844.0], [358.84717, 5473458.0], [359.84076, 82236640.0], [360.84412, 9960571.0], [361.83771, 65406020.0], [362.8411, 8307757.0], [363.83472, 27444266.0], [364.83804, 3473612.0], [365.83157, 6450292.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "ZAGRQXMWMRUYRB-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00726": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00727": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "108.98396": "Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "132.98395": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02278": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98393": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "180.98372": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96062": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "357.84372": "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=CC1Cl)C2=C(Cl)C(Cl)=CC(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "64", "compound_name": "2,3,3',4',5,6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2360.8, "precursor_mz": 357.84372, "collision_energy": "70eV", "peaks_json": [[73.00726, 154588.0], [73.51115, 91322.0], [74.01509, 134361.0], [83.97617, 98881.0], [85.00727, 170146.0], [86.01511, 102755.0], [90.49174, 89333.0], [98.01509, 225434.0], [107.9761, 167810.0], [108.98396, 759054.0], [109.47864, 122336.0], [109.98246, 518143.0], [110.98093, 103489.0], [122.01506, 144111.0], [125.96446, 384918.0], [126.96297, 218407.0], [127.9615, 97388.0], [132.98395, 173538.0], [133.97313, 114920.0], [134.98091, 80850.0], [143.95276, 815390.0], [144.95126, 946592.0], [145.45296, 135219.0], [145.94977, 711756.0], [146.01497, 302571.0], [146.94824, 145203.0], [147.02278, 427874.0], [148.03062, 155194.0], [155.976, 94804.0], [156.98393, 95909.0], [161.93175, 198254.0], [179.92004, 163013.0], [180.91862, 247130.0], [180.98372, 123165.0], [181.99158, 243818.0], [182.9994, 485271.0], [215.95264, 95630.0], [216.96062, 199742.0], [217.96837, 1874667.0], [219.96538, 1460507.0], [221.96242, 234049.0], [227.92929, 97301.0], [251.9294, 481983.0], [252.93759, 283269.0], [253.92644, 248543.0], [254.93457, 392285.0], [255.9236, 147868.0], [256.93167, 91341.0], [287.9061, 4360092.0], [289.90308, 5085083.0], [291.90015, 2231100.0], [292.90344, 100469.0], [293.89719, 614535.0], [324.87192, 131577.0], [326.86899, 86336.0], [357.84372, 3741015.0], [358.84705, 137305.0], [359.8407, 7998616.0], [360.84406, 219766.0], [361.83765, 6181728.0], [362.84106, 418871.0], [363.83469, 2647986.0], [364.83792, 132998.0], [365.8316, 613472.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "SSTJUBQGYXNFFP-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00729": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "85.00726": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01504": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "97.00728": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "108.98396": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "109.00729": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "121.0073": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "130.94495": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "132.98389": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "142.94493": "Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1, Annotation [C6H4Cl2-3H]+, Rule of HR True", "145.00717": "Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H", "147.02275": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98392": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "166.9449": "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2", "180.98372": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "216.96065": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "250.92168": "Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3", "286.89853": "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4", "356.83582": "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.8049": "Theoretical m/z 391.804902, Mass diff 0 (0 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "111", "compound_name": "2,3,3',4',5,5',6-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2504.6, "precursor_mz": 391.8049, "collision_energy": "70eV", "peaks_json": [[73.00729, 686542.0], [83.97612, 850771.0], [85.00726, 799356.0], [86.01504, 566243.0], [89.98778, 744837.0], [90.49172, 869000.0], [90.99555, 556373.0], [95.9761, 396846.0], [97.00728, 396039.0], [98.01509, 1184580.0], [107.4722, 377646.0], [107.97611, 1843994.0], [108.48001, 947860.0], [108.98396, 967585.0], [109.00729, 1650626.0], [109.47855, 465996.0], [109.97317, 377732.0], [119.97607, 965078.0], [121.0073, 645557.0], [122.01503, 1032812.0], [125.4605, 481384.0], [125.96442, 2729466.0], [126.45908, 832848.0], [126.96295, 3234580.0], [127.46458, 577505.0], [127.96147, 1035292.0], [130.94495, 446993.0], [131.97609, 1901284.0], [132.98389, 810102.0], [133.9731, 832827.0], [142.94493, 2009310.0], [143.94344, 3052032.0], [143.97606, 912445.0], [144.94199, 1849272.0], [145.00717, 602062.0], [146.01498, 2816083.0], [147.02275, 992037.0], [155.97592, 643607.0], [156.98392, 515365.0], [160.93323, 4261446.0], [161.43488, 527440.0], [161.93172, 5616810.0], [162.93024, 4427104.0], [163.43192, 385800.0], [163.92874, 1136300.0], [166.9449, 477973.0], [167.97598, 532801.0], [168.94173, 491041.0], [177.9138, 520576.0], [178.91214, 776584.0], [179.41621, 717685.0], [179.91071, 748976.0], [179.97597, 1560750.0], [180.41482, 687004.0], [180.90932, 467136.0], [180.98372, 739782.0], [181.99158, 2960392.0], [182.99484, 582080.0], [183.98863, 664792.0], [191.95254, 463413.0], [195.90207, 515974.0], [196.90053, 1237884.0], [197.89908, 1155779.0], [198.89745, 626518.0], [215.9527, 2484207.0], [216.96065, 2488143.0], [217.94972, 1323736.0], [218.95773, 1026709.0], [219.94688, 524760.0], [227.9294, 381561.0], [250.92168, 860071.0], [251.92937, 11578834.0], [252.93257, 1989226.0], [253.92639, 11297232.0], [254.92964, 1216110.0], [255.92346, 3549350.0], [256.92673, 384236.0], [257.9205, 422028.0], [263.88754, 408944.0], [285.89041, 1803433.0], [286.89853, 2707007.0], [287.88751, 2580656.0], [288.89554, 3512341.0], [289.88452, 658130.0], [290.89258, 1751022.0], [291.88159, 554055.0], [292.8895, 424499.0], [321.86694, 17859912.0], [322.87021, 1279525.0], [323.86392, 30706872.0], [324.86725, 930191.0], [325.86093, 19753512.0], [326.8642, 1665235.0], [327.858, 6149699.0], [329.8551, 1037769.0], [356.83582, 1109290.0], [357.84363, 755315.0], [358.83286, 2486036.0], [360.83002, 2171418.0], [361.83694, 707133.0], [362.82703, 994409.0], [391.8049, 14021705.0], [392.80823, 2225136.0], [393.8017, 37165104.0], [395.79868, 35567436.0], [396.80209, 2538994.0], [397.79565, 18712486.0], [398.79907, 1073375.0], [399.79269, 5893396.0], [400.79611, 756458.0], [401.78964, 1083357.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H24O3", "inchikey": "SMKRKQBMYOFFMU-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03073": "Theoretical m/z 76.03075, Mass diff 0 (0.27 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-4H]+, Rule of HR False", "77.03854": "Theoretical m/z 77.038575, Mass diff 0 (0.46 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True", "78.0464": "Theoretical m/z 78.046401, Mass diff 0 (0.01 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False", "79.05421": "Theoretical m/z 79.054226, Mass diff 0 (0.2 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True", "81.06987": "Theoretical m/z 81.069878, Mass diff 0 (-0.09 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05422": "Theoretical m/z 91.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True", "92.06198": "Theoretical m/z 92.062048, Mass diff 0 (0.74 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False", "93.06988": "Theoretical m/z 93.069873, Mass diff 0 (0.07 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True", "94.04131": "Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085524, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True", "102.04638": "Theoretical m/z 102.046404, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-6H]+, Rule of HR False", "103.05421": "Theoretical m/z 103.054229, Mass diff 0 (0.18 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062054, Mass diff 0 (0.06 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False", "105.06987": "Theoretical m/z 105.069879, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True", "106.07764": "Theoretical m/z 106.077704, Mass diff 0 (0.6 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-2H]+, Rule of HR False", "107.08547": "Theoretical m/z 107.085529, Mass diff 0 (0.55 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True", "108.09332": "Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.1012": "Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05417": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08539": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10109": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11674": "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.0961": "Theoretical m/z 125.09609, Mass diff 0 (0.08 ppm), SMILES *OC(C(=C(*)CC#C)C)C*, Annotation [C8H12O+H]+, Rule of HR True", "128.06197": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "131.08553": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.05704": "Theoretical m/z 132.056967, Mass diff 0 (0.55 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False", "133.06474": "Theoretical m/z 133.064792, Mass diff 0 (0.39 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True", "134.07254": "Theoretical m/z 134.072617, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False", "135.08041": "Theoretical m/z 135.080442, Mass diff 0 (0.24 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O+H]+, Rule of HR True", "141.06972": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.09091": "Theoretical m/z 153.091001, Mass diff 0 (0.6 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True", "183.08006": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"}, "num_peaks": "55", "compound_name": "cis-Prallethrin", "retention_time": null, "retention_index": 2097.0, "precursor_mz": 286.00912, "collision_energy": "70eV", "peaks_json": [[73.0468, 3485.0], [76.03073, 1644.0], [77.03854, 32650.0], [78.0464, 7447.0], [78.91778, 2961.0], [79.05421, 56670.0], [80.05754, 4737.0], [80.91573, 2058.0], [81.06987, 117038.0], [82.07319, 7959.0], [91.05422, 23102.0], [92.06198, 2986.0], [93.06988, 14246.0], [94.04131, 2323.0], [95.08552, 28791.0], [102.04638, 1524.0], [103.05421, 25609.0], [104.06206, 3414.0], [105.06987, 34198.0], [106.07764, 5773.0], [107.08547, 6811.0], [108.09332, 1405.0], [109.1012, 2065.0], [115.05417, 4875.0], [119.08539, 3852.0], [121.10109, 9429.0], [123.11674, 131100.0], [124.12013, 13878.0], [125.0961, 2212.0], [128.06197, 3102.0], [131.08553, 2737.0], [132.05704, 3447.0], [133.06474, 6882.0], [134.07254, 7743.0], [135.08041, 1973.0], [141.06972, 2602.0], [147.06545, 2056.0], [151.024, 3887.0], [152.06171, 2474.0], [153.0033, 2716.0], [153.09091, 9960.0], [155.08537, 1426.0], [168.11444, 4821.0], [183.08006, 1611.0], [192.98, 1683.0], [193.04964, 3039.0], [208.03142, 1634.0], [209.01143, 4096.0], [221.08415, 2379.0], [265.01968, 1850.0], [281.05096, 1431.0], [361.02612, 1588.0], [401.05399, 2560.0], [415.10605, 1637.0], [549.16034, 1658.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H24O3", "inchikey": "SMKRKQBMYOFFMU-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.038575, Mass diff 0 (0.07 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046401, Mass diff 0 (0.25 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False", "79.05423": "Theoretical m/z 79.054226, Mass diff 0 (0.06 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True", "81.06989": "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08548": "Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "89.03858": "Theoretical m/z 89.038573, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-5H]+, Rule of HR True", "91.05425": "Theoretical m/z 91.054223, Mass diff 0 (0.29 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True", "92.06204": "Theoretical m/z 92.062048, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False", "93.06992": "Theoretical m/z 93.069873, Mass diff 0 (0.5 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.085524, Mass diff 0 (0.17 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True", "96.0933": "Theoretical m/z 96.093352, Mass diff 0 (0.54 ppm), SMILES *C(C=C(C)C)C(*)(*)C, Annotation [C7H14-2H]+, Rule of HR False", "103.05423": "Theoretical m/z 103.054229, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True", "104.06204": "Theoretical m/z 104.062054, Mass diff 0 (0.13 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False", "105.0699": "Theoretical m/z 105.069879, Mass diff 0 (0.2 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True", "107.0855": "Theoretical m/z 107.085529, Mass diff 0 (0.27 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True", "108.09332": "Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10122": "Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10115": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11678": "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.05972": "Theoretical m/z 125.059703, Mass diff 0 (0.13 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True", "125.13243": "Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True", "128.06198": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06984": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.05708": "Theoretical m/z 132.056967, Mass diff 0 (0.85 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False", "133.06479": "Theoretical m/z 133.064792, Mass diff 0 (0.02 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True", "134.07256": "Theoretical m/z 134.072617, Mass diff 0 (0.43 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False", "135.1167": "Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "145.06476": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.09096": "Theoretical m/z 153.091001, Mass diff 0 (0.27 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True"}, "num_peaks": "64", "compound_name": "trans-Prallethrin", "retention_time": null, "retention_index": 2102.2, "precursor_mz": 299.06155, "collision_energy": "70eV", "peaks_json": [[77.03857, 29518.0], [78.04642, 7631.0], [78.91779, 1802.0], [79.05423, 56765.0], [81.06989, 100583.0], [82.07321, 7537.0], [83.08548, 2844.0], [89.03858, 1418.0], [91.05425, 21011.0], [92.06204, 1650.0], [93.06992, 10489.0], [93.94123, 1736.0], [95.08554, 30522.0], [96.0933, 1893.0], [103.05423, 21984.0], [104.06204, 3310.0], [105.0699, 26431.0], [106.07321, 5806.0], [107.0855, 5804.0], [108.09332, 1848.0], [109.10122, 5441.0], [115.05421, 1417.0], [118.07763, 1419.0], [119.08559, 2463.0], [121.10115, 10034.0], [123.11678, 115400.0], [124.12021, 14638.0], [125.05972, 2925.0], [125.13243, 1409.0], [128.06198, 1960.0], [129.06984, 1221.0], [131.08556, 1872.0], [132.05708, 3865.0], [133.01358, 1281.0], [133.06479, 7864.0], [134.07256, 7547.0], [135.1167, 1294.0], [138.98785, 1304.0], [145.06476, 1588.0], [149.04478, 2719.0], [150.04439, 1243.0], [151.02402, 1378.0], [151.04156, 1492.0], [153.09096, 6850.0], [154.09404, 1629.0], [155.08533, 1206.0], [167.05531, 1414.0], [168.11443, 4174.0], [173.94962, 1526.0], [194.99611, 1534.0], [211.06036, 3222.0], [221.08429, 2537.0], [227.02205, 2978.0], [229.00137, 1221.0], [239.09489, 2157.0], [281.05093, 2444.0], [283.0304, 7340.0], [295.10284, 1200.0], [299.06155, 2721.0], [327.03543, 2045.0], [341.0874, 3375.0], [360.02823, 1600.0], [387.00201, 1986.0], [490.1243, 1179.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H26O3", "inchikey": "VEMKTZHHVJILDY-WOJBJXKFSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"70.07769": "Theoretical m/z 70.077698, Mass diff 0 (0.12 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False", "71.08552": "Theoretical m/z 71.085524, Mass diff 0 (0.05 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True", "77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05422": "Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06203": "Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06989": "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.0855": "Theoretical m/z 83.085529, Mass diff 0 (0.35 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.09337": "Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12]+, Rule of HR False", "85.10119": "Theoretical m/z 85.101179, Mass diff 0 (0.13 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True", "89.03863": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "92.06204": "Theoretical m/z 92.062051, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False", "93.06994": "Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True", "95.08553": "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "96.0934": "Theoretical m/z 96.093352, Mass diff 0 (0.5 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-2H]+, Rule of HR False", "97.10121": "Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "99.11684": "Theoretical m/z 99.116827, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14+H]+, Rule of HR True", "102.0464": "Theoretical m/z 102.046398, Mass diff 0 (0.02 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False", "103.05421": "Theoretical m/z 103.054223, Mass diff 0 (0.13 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True", "105.06991": "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True", "107.0855": "Theoretical m/z 107.085527, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10118": "Theoretical m/z 109.101175, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.11683": "Theoretical m/z 111.116825, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True", "113.13242": "Theoretical m/z 113.132475, Mass diff 0 (0.48 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16+H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054223, Mass diff 0 (0.03 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True", "117.06983": "Theoretical m/z 117.069873, Mass diff 0 (0.37 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True", "121.06471": "Theoretical m/z 121.064792, Mass diff 0 (0.68 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True", "123.11678": "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.13243": "Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True", "127.05419": "Theoretical m/z 127.054229, Mass diff 0 (0.31 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True", "127.14809": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "128.06203": "Theoretical m/z 128.062054, Mass diff 0 (0.19 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False", "129.06982": "Theoretical m/z 129.069879, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-3H]+, Rule of HR True", "139.05428": "Theoretical m/z 139.054229, Mass diff 0 (0.37 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True", "141.06978": "Theoretical m/z 141.069879, Mass diff 0 (0.7 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True", "143.08548": "Theoretical m/z 143.085529, Mass diff 0 (0.34 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True", "145.0648": "Theoretical m/z 145.064798, Mass diff 0 (0.02 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True", "146.07256": "Theoretical m/z 146.072623, Mass diff 0 (0.43 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False", "153.06976": "Theoretical m/z 153.069869, Mass diff 0 (0.71 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True", "157.06473": "Theoretical m/z 157.064792, Mass diff 0 (0.4 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True", "165.06975": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "171.08034": "Theoretical m/z 171.080448, Mass diff 0 (0.63 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True", "279.17487": "Theoretical m/z 279.17489, Mass diff -0.001 (0 ppm), Formula C20H23O"}, "num_peaks": "74", "compound_name": "cis-Resmethrin", "retention_time": null, "retention_index": 2394.5, "precursor_mz": 338.18805, "collision_energy": "70eV", "peaks_json": [[70.07769, 3510.0], [71.08552, 21197.0], [73.04678, 4767.0], [77.03856, 8628.0], [78.04642, 5465.0], [79.05422, 23285.0], [80.06203, 1944.0], [80.91578, 1887.0], [81.06989, 96153.0], [82.0732, 7502.0], [83.0855, 23717.0], [84.09337, 2735.0], [85.10119, 24189.0], [86.10468, 2479.0], [89.03863, 2639.0], [91.05424, 36454.0], [92.06204, 4145.0], [93.06994, 8173.0], [95.08553, 26969.0], [96.0934, 2220.0], [97.10121, 4761.0], [99.11684, 4921.0], [102.0464, 3306.0], [103.05421, 3584.0], [105.06991, 6015.0], [107.0855, 7005.0], [109.10118, 7318.0], [110.10897, 6989.0], [111.11683, 5002.0], [113.13242, 3659.0], [115.05422, 47963.0], [116.05765, 8746.0], [117.06983, 8991.0], [118.07777, 2249.0], [121.06471, 8312.0], [123.11678, 83964.0], [124.12018, 9484.0], [125.13243, 2098.0], [127.05419, 4706.0], [127.14809, 2727.0], [128.06203, 177502.0], [129.06982, 31044.0], [130.07781, 2865.0], [139.05428, 4981.0], [141.06978, 38413.0], [142.07774, 12383.0], [143.08548, 134305.0], [144.08881, 15731.0], [145.0648, 6924.0], [146.07256, 2016.0], [151.02396, 2692.0], [152.06186, 2647.0], [153.06976, 4249.0], [155.06021, 13523.0], [157.06473, 5177.0], [165.06975, 1897.0], [166.07332, 3661.0], [170.07254, 5459.0], [171.08034, 39488.0], [172.08814, 23004.0], [184.0881, 2283.0], [191.00064, 5279.0], [207.03218, 3478.0], [210.01092, 2131.0], [223.06355, 3839.0], [239.09477, 5068.0], [268.97839, 1807.0], [279.17487, 3177.0], [281.05112, 4049.0], [285.0094, 2923.0], [285.07959, 2107.0], [299.06152, 4915.0], [355.06982, 4485.0], [359.02862, 3360.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H26O3", "inchikey": "VEMKTZHHVJILDY-VQTJNVASSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03077": "Theoretical m/z 76.030753, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04644": "Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.04916": "Theoretical m/z 83.049139, Mass diff 0 (0.25 ppm), SMILES *C1=COC(=C1)C*, Annotation [C5H6O+H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "92.06211": "Theoretical m/z 92.062051, Mass diff 0 (0.65 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False", "93.06996": "Theoretical m/z 93.069876, Mass diff 0 (0.91 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True", "94.04138": "Theoretical m/z 94.041313, Mass diff 0 (0.71 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08557": "Theoretical m/z 95.085527, Mass diff 0 (0.45 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "102.04643": "Theoretical m/z 102.046398, Mass diff 0 (0.31 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False", "103.05426": "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True", "104.06209": "Theoretical m/z 104.062048, Mass diff 0 (0.4 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True", "107.08557": "Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10123": "Theoretical m/z 109.101175, Mass diff 0 (0.51 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05426": "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True", "117.06988": "Theoretical m/z 117.069873, Mass diff 0 (0.06 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True", "119.08554": "Theoretical m/z 119.085524, Mass diff 0 (0.14 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10+H]+, Rule of HR True", "121.06481": "Theoretical m/z 121.064792, Mass diff 0 (0.15 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True", "121.10121": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11682": "Theoretical m/z 123.116825, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05415": "Theoretical m/z 127.054229, Mass diff 0 (0.62 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True", "128.06206": "Theoretical m/z 128.062054, Mass diff 0 (0.05 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False", "139.05429": "Theoretical m/z 139.054229, Mass diff 0 (0.44 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True", "141.06987": "Theoretical m/z 141.069879, Mass diff 0 (0.06 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True", "143.08553": "Theoretical m/z 143.085529, Mass diff 0 (0.01 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True", "145.06479": "Theoretical m/z 145.064798, Mass diff 0 (0.05 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True", "146.07268": "Theoretical m/z 146.072623, Mass diff 0 (0.39 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False", "147.08026": "Theoretical m/z 147.080448, Mass diff 0 (1.28 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-H]+, Rule of HR True", "151.11166": "Theoretical m/z 151.111744, Mass diff 0 (0.55 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O-H]+, Rule of HR True", "153.06979": "Theoretical m/z 153.069869, Mass diff 0 (0.52 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True", "157.06483": "Theoretical m/z 157.064792, Mass diff 0 (0.24 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True", "161.05974": "Theoretical m/z 161.059712, Mass diff 0 (0.17 ppm), SMILES *C=C(*)COC(=O)C(*)C(*)C=C(C)C, Annotation [C10H16O2-7H]+, Rule of HR True", "166.09874": "Theoretical m/z 166.098837, Mass diff 0 (0.59 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-2H]+, Rule of HR False", "171.08035": "Theoretical m/z 171.080448, Mass diff 0 (0.57 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True", "203.14313": "Theoretical m/z 203.14359, Mass diff 0 (0 ppm), Formula C14H19O", "279.17438": "Theoretical m/z 279.17489, Mass diff 0 (0 ppm), Formula C20H23O", "323.16406": "Theoretical m/z 323.164173, Mass diff 0 (0.35 ppm), SMILES *C(=CC1C(C(=O)OCC2=COC(=C2)CC=3C=CC=CC3)C1(C)C)C, Annotation [C21H24O3-H]+, Rule of HR True"}, "num_peaks": "59", "compound_name": "trans-Resmethrin", "retention_time": null, "retention_index": 2407.6, "precursor_mz": 326.96612, "collision_energy": "70eV", "peaks_json": [[76.03077, 6235.0], [77.0386, 12240.0], [78.04644, 15050.0], [79.05426, 82590.0], [80.05761, 11321.0], [81.06992, 335579.0], [82.07323, 21731.0], [83.04916, 29385.0], [89.03862, 15634.0], [91.05428, 124019.0], [92.06211, 14026.0], [93.06996, 23327.0], [94.04138, 10329.0], [95.08557, 69865.0], [102.04643, 12473.0], [103.05426, 8861.0], [104.06209, 7170.0], [105.06993, 16792.0], [107.08557, 19992.0], [109.10123, 7041.0], [110.10907, 13938.0], [115.05426, 157655.0], [116.05762, 25247.0], [117.06988, 27691.0], [119.08554, 11783.0], [121.06481, 8628.0], [121.10121, 29752.0], [123.11682, 327467.0], [124.12019, 31329.0], [126.0463, 7522.0], [127.05415, 17997.0], [128.06206, 570465.0], [129.06545, 101824.0], [139.05429, 12926.0], [141.06987, 120877.0], [142.07777, 39941.0], [143.08553, 382121.0], [144.08888, 54648.0], [145.06479, 32280.0], [146.07268, 5936.0], [147.06563, 14518.0], [147.08026, 8246.0], [149.04482, 6220.0], [151.11166, 5992.0], [152.062, 14102.0], [153.06979, 5850.0], [155.06035, 34942.0], [157.06483, 17003.0], [161.05974, 5743.0], [166.09874, 14167.0], [170.07251, 10417.0], [171.08035, 112530.0], [172.08826, 62862.0], [203.14313, 10474.0], [207.03226, 8127.0], [239.09486, 13133.0], [279.17438, 14067.0], [285.00973, 6077.0], [323.16406, 7549.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25NO4", "inchikey": "CXBMCYHAMVGWJQ-HUUCEWRRSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"70.07772": "Theoretical m/z 70.077698, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False", "77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05423": "Theoretical m/z 79.054223, Mass diff 0 (0.08 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True", "80.06206": "Theoretical m/z 80.062048, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False", "82.07771": "Theoretical m/z 82.077698, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10]+, Rule of HR False", "83.08552": "Theoretical m/z 83.085524, Mass diff 0 (0.04 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10+H]+, Rule of HR True", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08553": "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06993": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.04131": "Theoretical m/z 106.041317, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-4H]+, Rule of HR False", "107.04915": "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.05692": "Theoretical m/z 108.056967, Mass diff 0 (0.44 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False", "109.10126": "Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "121.06472": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "128.06204": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "135.04404": "Theoretical m/z 135.044061, Mass diff 0 (0.16 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True", "153.06984": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08527": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "164.07051": "Theoretical m/z 164.070606, Mass diff 0 (0.58 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True", "183.08028": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "225.11238": "Theoretical m/z 225.112684, Mass diff 0 (0 ppm), Formula C12H17O4", "282.05084": "Theoretical m/z 282.055503, Mass diff 0.004 (0 ppm), Formula C19H8NO2"}, "num_peaks": "41", "compound_name": "cis-Tetramethrin", "retention_time": null, "retention_index": 2448.8, "precursor_mz": 327.03519, "collision_energy": "70eV", "peaks_json": [[70.07772, 3204.0], [77.03857, 16516.0], [78.91779, 3265.0], [79.05423, 3114.0], [80.06206, 11895.0], [80.91577, 6056.0], [82.07771, 7123.0], [83.08552, 6697.0], [91.05425, 15744.0], [93.06992, 14017.0], [93.94128, 3024.0], [95.08553, 9494.0], [105.06993, 12040.0], [106.04131, 2863.0], [107.04915, 18566.0], [108.05692, 11930.0], [109.10126, 5001.0], [121.06472, 7453.0], [123.1168, 10641.0], [128.06204, 3733.0], [135.04404, 32272.0], [153.06984, 2976.0], [155.08527, 4164.0], [164.07051, 278034.0], [165.07387, 29044.0], [167.05531, 3470.0], [183.08028, 15423.0], [211.00819, 4021.0], [211.06033, 5791.0], [225.04283, 13760.0], [225.11238, 4767.0], [226.04178, 4429.0], [227.0221, 5511.0], [229.00142, 4649.0], [239.09482, 2864.0], [265.01965, 3277.0], [266.99908, 6288.0], [281.05106, 3075.0], [282.05084, 3896.0], [359.02835, 3395.0], [360.02795, 3051.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25NO4", "inchikey": "CXBMCYHAMVGWJQ-CABCVRRESA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0386": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05426": "Theoretical m/z 79.054223, Mass diff 0 (0.46 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True", "80.06209": "Theoretical m/z 80.062048, Mass diff 0 (0.52 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06994": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.05698": "Theoretical m/z 108.056967, Mass diff 0 (0.12 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False", "120.0808": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "121.10122": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11681": "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "135.04407": "Theoretical m/z 135.044061, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True", "136.0394": "Theoretical m/z 136.0393, Mass diff 0 (0.73 ppm), SMILES *C=1C(=O)N(*)C(=O)C1CCC*, Annotation [C7H9NO2-3H]+, Rule of HR True", "164.07054": "Theoretical m/z 164.070606, Mass diff 0 (0.4 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True", "167.0855": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"}, "num_peaks": "22", "compound_name": "trans-Tetramethrin", "retention_time": null, "retention_index": 2468.0, "precursor_mz": 327.03525, "collision_energy": "70eV", "peaks_json": [[77.0386, 85960.0], [79.05426, 185780.0], [80.06209, 39322.0], [81.06992, 238572.0], [82.07327, 18511.0], [91.05428, 70720.0], [93.06995, 81922.0], [94.04137, 19517.0], [95.08556, 74522.0], [105.06994, 26822.0], [107.04917, 218032.0], [108.05698, 47704.0], [120.0808, 17837.0], [121.10122, 38092.0], [123.11681, 214163.0], [124.12022, 18323.0], [135.04407, 149140.0], [136.0394, 27262.0], [164.07054, 1199881.0], [165.07394, 163046.0], [167.0855, 14565.0], [182.10455, 14693.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22ClF3O2", "inchikey": "OMFRMAHOUUJSGP-IRHGGOMRSA-N", "inchi": "", "smiles": "CC1=C(C=CC=C1COC(=O)[C@@H]1[C@H](\\C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=CC(*)=C1C, Annotation [C7H8-H]+, Rule of HR True", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "127.03537": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "139.05417": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.05103": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "153.06981": "Theoretical m/z 153.069873, Mass diff 0 (0.41 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1*, Annotation [C12H10-H]+, Rule of HR True", "165.06984": "Theoretical m/z 165.069879, Mass diff 0 (0.24 ppm), SMILES *C1=C(C=CC=C1C*)C=2C=CC=CC2, Annotation [C13H12-3H]+, Rule of HR True", "166.07752": "Theoretical m/z 166.077704, Mass diff 0 (1.11 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C13H12-2H]+, Rule of HR False", "176.06198": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "178.07765": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08542": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.10103": "Theoretical m/z 181.101169, Mass diff 0 (0.77 ppm), SMILES *CC1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C14H14-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Bifenthrin", "retention_time": null, "retention_index": 2464.2, "precursor_mz": 355.06982, "collision_energy": "70eV", "peaks_json": [[77.03857, 56682.0], [91.05428, 100368.0], [115.05423, 122107.0], [127.03537, 55190.0], [139.05417, 57087.0], [141.05103, 322726.0], [152.062, 292204.0], [153.06981, 394468.0], [154.07318, 73353.0], [164.062, 117682.0], [165.06984, 3238298.0], [166.07752, 3989494.0], [167.08099, 657728.0], [168.08434, 59478.0], [176.06198, 72465.0], [178.07765, 460872.0], [179.08542, 552822.0], [180.0932, 388519.0], [181.10103, 5209914.0], [182.10442, 725352.0], [183.10777, 59089.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H23NO3", "inchikey": "XQUXKZZNEFRCAW-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03074": "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.04913": "Theoretical m/z 83.049142, Mass diff 0 (0.15 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True", "84.09336": "Theoretical m/z 84.093352, Mass diff 0 (0.1 ppm), SMILES *C(C)(C)C(*)(C)C, Annotation [C6H14-2H]+, Rule of HR False", "88.03075": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04134": "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08555": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.1012": "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C1C(C)(C)C1(C)C, Annotation [C7H14-H]+, Rule of HR True", "103.04164": "Theoretical m/z 103.042199, Mass diff 0 (0 ppm), Formula C7H5N", "109.06481": "Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=O)C1C(*)(C)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "114.03384": "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04945": "Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "123.0804": "Theoretical m/z 123.08099, Mass diff 0 (0 ppm), Formula C8H11O", "125.09609": "Theoretical m/z 125.096088, Mass diff 0 (0.02 ppm), SMILES *C(=O)C1C(C)(C)C1(C)C, Annotation [C8H14O-H]+, Rule of HR True", "127.05423": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06982": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06973": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06464": "Theoretical m/z 169.064792, Mass diff 0 (0.9 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "177.0573": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.06494": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "180.08066": "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06464": "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08025": "Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "190.06497": "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3", "197.05971": "Theoretical m/z 197.059701, Mass diff 0 (0.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06734": "Theoretical m/z 198.067526, Mass diff 0 (0.94 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.05997": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "208.07568": "Theoretical m/z 208.075687, Mass diff 0 (0.03 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "210.06744": "Theoretical m/z 210.067532, Mass diff 0 (0.44 ppm), SMILES *OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C14H14O2-4H]+, Rule of HR False", "290.15393": "Theoretical m/z 290.154489, Mass diff 0 (0 ppm), Formula C20H20NO", "304.16953": "Theoretical m/z 304.170139, Mass diff 0 (0 ppm), Formula C21H22NO", "334.14356": "Theoretical m/z 334.143757, Mass diff 0 (0.59 ppm), SMILES *C1(C)C(C(=O)OC(C#N)C=2C=CC=C(OC=3C=CC=CC3)C2)C1(C)C, Annotation [C21H21NO3-H]+, Rule of HR True", "349.16678": "Theoretical m/z 349.167237, Mass diff 0 (1.31 ppm), SMILES N#CC(OC(=O)C1C(C)(C)C1(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C22H23NO3]+, Rule of HR False"}, "num_peaks": "69", "compound_name": "Fenpropathrin", "retention_time": null, "retention_index": 2481.2, "precursor_mz": 349.16678, "collision_energy": "70eV", "peaks_json": [[75.02606, 21733.0], [76.03074, 29588.0], [77.03857, 105064.0], [78.04642, 27807.0], [79.05424, 69907.0], [81.06988, 63172.0], [83.04913, 171589.0], [84.09336, 60414.0], [88.03075, 28879.0], [89.03857, 32140.0], [91.05426, 46676.0], [93.06992, 20062.0], [94.04134, 21484.0], [95.08555, 196618.0], [97.1012, 651080.0], [98.10455, 46424.0], [103.04164, 30056.0], [109.06481, 20103.0], [114.03384, 84286.0], [115.05422, 147127.0], [116.04945, 105405.0], [123.0804, 87746.0], [125.09609, 349595.0], [126.0994, 27717.0], [127.05423, 26839.0], [139.0542, 55523.0], [140.04935, 33649.0], [141.06982, 234500.0], [142.07312, 31073.0], [151.02402, 50197.0], [152.06195, 372541.0], [153.06973, 218476.0], [154.07329, 44228.0], [155.0603, 40137.0], [165.06982, 21401.0], [167.05533, 74360.0], [168.05702, 57491.0], [169.06464, 131102.0], [170.06793, 20079.0], [177.0573, 21624.0], [178.06494, 48570.0], [179.06027, 46954.0], [180.08066, 340758.0], [181.06464, 1984242.0], [182.06801, 282913.0], [183.08025, 39950.0], [190.06497, 31057.0], [197.05971, 37224.0], [198.06734, 23097.0], [206.05997, 122488.0], [207.03224, 40348.0], [207.06775, 61437.0], [208.07568, 119643.0], [209.08347, 322968.0], [210.06744, 257220.0], [211.06042, 41834.0], [219.0679, 42983.0], [225.04282, 93236.0], [227.02205, 36968.0], [239.09485, 76553.0], [247.09908, 23685.0], [265.0733, 507390.0], [266.07654, 85455.0], [290.15393, 29532.0], [299.06155, 100278.0], [304.16953, 40606.0], [334.14356, 86672.0], [349.16678, 32043.0], [359.02826, 32863.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H26O3", "inchikey": "SBNFWQZLDJGRLK-SFTDATJTSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08557": "Theoretical m/z 71.085524, Mass diff 0 (0.65 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True", "74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06201": "Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08548": "Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "85.10121": "Theoretical m/z 85.101179, Mass diff 0 (0.36 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True", "89.03856": "Theoretical m/z 89.038575, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04649": "Theoretical m/z 90.046401, Mass diff 0 (0.99 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05427": "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "93.06995": "Theoretical m/z 93.069876, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True", "94.04136": "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.10124": "Theoretical m/z 97.101177, Mass diff 0 (0.65 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "105.06994": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08556": "Theoretical m/z 107.085527, Mass diff 0 (0.31 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10121": "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.062": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06989": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06476": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05409": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "128.06204": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06984": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "139.05412": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.06485": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08546": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06473": "Theoretical m/z 169.064792, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "181.06467": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07252": "Theoretical m/z 182.072623, Mass diff 0 (0.56 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.08037": "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05969": "Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2", "235.11165": "Theoretical m/z 235.11229, Mass diff 0 (0 ppm), Formula C17H15O"}, "num_peaks": "62", "compound_name": "cis-Phenothrin", "retention_time": null, "retention_index": 2517.1, "precursor_mz": 344.97644, "collision_energy": "70eV", "peaks_json": [[71.08557, 2068.0], [73.04684, 3255.0], [74.01511, 2771.0], [77.03858, 17028.0], [78.04645, 6383.0], [79.05424, 34612.0], [80.06201, 2646.0], [81.06992, 139601.0], [82.07329, 10900.0], [83.08548, 4451.0], [85.10121, 3210.0], [89.03856, 20323.0], [90.04649, 3300.0], [91.05427, 21053.0], [93.06995, 12634.0], [94.04136, 2226.0], [95.08556, 28649.0], [97.10124, 3940.0], [105.06994, 10218.0], [107.08556, 8615.0], [109.10121, 5332.0], [115.05421, 24369.0], [116.062, 4087.0], [117.06989, 2007.0], [121.06476, 16522.0], [123.1168, 159763.0], [124.12017, 20311.0], [127.05409, 2537.0], [128.06204, 13877.0], [129.06984, 9809.0], [131.08556, 2872.0], [139.05412, 6769.0], [141.06985, 13690.0], [142.07776, 3222.0], [145.06485, 3199.0], [147.06561, 2715.0], [152.06195, 14319.0], [153.06979, 47488.0], [154.07768, 19145.0], [155.08546, 29344.0], [156.08885, 7023.0], [164.06192, 2460.0], [165.06982, 39600.0], [166.07314, 7208.0], [168.05693, 45313.0], [169.06473, 11368.0], [181.06467, 22646.0], [182.07252, 15465.0], [183.08037, 191193.0], [184.08824, 50440.0], [185.09148, 5285.0], [191.00078, 2084.0], [193.04996, 3269.0], [197.05969, 2005.0], [207.03229, 4256.0], [226.04187, 8326.0], [235.11165, 2640.0], [252.07819, 2175.0], [266.99912, 2135.0], [281.05112, 2430.0], [299.06162, 2428.0], [355.0697, 6142.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H26O3", "inchikey": "SBNFWQZLDJGRLK-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03859": "Theoretical m/z 89.038575, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04642": "Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05425": "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "92.06212": "Theoretical m/z 92.062051, Mass diff 0 (0.75 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8]+, Rule of HR False", "93.06994": "Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.085527, Mass diff 0 (0.14 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.10126": "Theoretical m/z 97.101177, Mass diff 0 (0.86 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08554": "Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.1012": "Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.10118": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05424": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06982": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "139.05417": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.06483": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.06978": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08539": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.10109": "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06468": "Theoretical m/z 169.064792, Mass diff 0 (0.66 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "181.06467": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.0726": "Theoretical m/z 182.072623, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.08034": "Theoretical m/z 183.080448, Mass diff 0 (0.59 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05942": "Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2", "198.06747": "Theoretical m/z 198.067526, Mass diff 0 (0.28 ppm), SMILES *OCC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"}, "num_peaks": "55", "compound_name": "trans-Phenothrin", "retention_time": null, "retention_index": 2532.4, "precursor_mz": 344.97592, "collision_energy": "70eV", "peaks_json": [[73.04681, 13420.0], [77.03858, 52518.0], [78.04643, 28011.0], [79.05424, 189951.0], [80.05762, 13406.0], [81.0699, 671296.0], [82.07324, 50495.0], [89.03859, 85456.0], [90.04642, 15755.0], [91.05425, 99517.0], [92.06212, 10222.0], [93.06994, 30829.0], [95.08554, 142619.0], [97.10126, 8682.0], [103.05421, 10791.0], [105.06992, 48131.0], [107.08554, 43491.0], [109.1012, 17047.0], [115.05424, 89082.0], [116.05759, 19074.0], [121.10118, 71248.0], [122.10449, 9420.0], [123.1168, 858460.0], [124.12022, 93773.0], [127.05424, 11767.0], [128.06203, 76050.0], [129.06982, 53668.0], [139.05417, 29552.0], [141.06985, 61809.0], [142.07764, 15454.0], [145.06483, 15527.0], [149.04478, 19722.0], [152.06195, 54945.0], [153.06978, 212194.0], [154.07761, 86475.0], [155.08539, 129738.0], [156.09328, 29425.0], [157.10109, 10623.0], [164.06201, 17449.0], [165.06981, 177375.0], [166.07312, 30136.0], [168.0569, 209911.0], [169.06468, 60402.0], [181.06467, 122415.0], [182.0726, 53973.0], [183.08034, 808940.0], [184.08366, 223484.0], [185.09157, 14542.0], [193.07591, 14464.0], [197.05942, 16694.0], [198.06747, 8806.0], [209.01154, 9507.0], [225.04285, 10057.0], [227.02208, 10678.0], [252.07805, 12081.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H25NO3", "inchikey": "FJDPATXIBIBRIM-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.0308": "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.04915": "Theoretical m/z 83.049142, Mass diff 0 (0.09 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True", "88.03082": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06207": "Theoretical m/z 92.062052, Mass diff 0 (0.2 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04136": "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.06485": "Theoretical m/z 97.064789, Mass diff 0 (0.63 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True", "97.10121": "Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06989": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08554": "Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10122": "Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.04412": "Theoretical m/z 111.044053, Mass diff 0 (0.6 ppm), SMILES *OC(=O)C1C(*)C1(C)C, Annotation [C6H10O2-3H]+, Rule of HR True", "114.03388": "Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04941": "Theoretical m/z 116.049472, Mass diff 0 (0.54 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10117": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11679": "Theoretical m/z 123.116825, Mass diff 0 (0.28 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "139.05421": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "139.11174": "Theoretical m/z 139.111738, Mass diff 0 (0.01 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True", "140.04938": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06981": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "149.09592": "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O", "153.06972": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0854": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06978": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.10655": "Theoretical m/z 167.106662, Mass diff 0 (0.67 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True", "169.0647": "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "177.05734": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.07764": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "180.08072": "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "190.06493": "Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3", "197.05975": "Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06735": "Theoretical m/z 198.067526, Mass diff 0 (0.89 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.06003": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "252.07782": "Theoretical m/z 252.078106, Mass diff 0 (1.14 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False"}, "num_peaks": "69", "compound_name": "cis-Cyphenothrin", "retention_time": null, "retention_index": 2652.8, "precursor_mz": 375.18237, "collision_energy": "70eV", "peaks_json": [[76.0308, 4979.0], [77.03858, 42402.0], [78.04642, 8623.0], [79.05424, 98211.0], [80.0576, 11842.0], [81.0699, 373502.0], [82.07323, 20638.0], [83.04915, 9802.0], [88.03082, 3963.0], [89.03857, 5668.0], [91.05426, 45265.0], [92.06207, 4737.0], [93.06992, 40490.0], [94.04136, 6308.0], [95.08556, 86727.0], [96.08891, 8937.0], [97.06485, 11502.0], [97.10121, 13769.0], [103.05417, 4774.0], [105.06989, 23485.0], [107.08554, 19232.0], [109.10122, 12700.0], [111.04412, 4320.0], [114.03388, 14935.0], [115.05422, 30482.0], [116.04941, 10578.0], [119.08559, 5121.0], [121.10117, 99111.0], [122.10449, 10491.0], [123.11679, 378371.0], [124.12021, 39539.0], [126.04621, 3840.0], [139.05421, 13615.0], [139.11174, 22582.0], [140.04938, 5227.0], [141.06981, 30149.0], [142.07314, 6038.0], [149.09592, 5489.0], [151.02406, 13523.0], [152.06197, 84833.0], [153.06972, 47916.0], [154.07307, 9579.0], [155.06023, 7438.0], [155.0854, 7302.0], [165.06978, 4995.0], [167.05531, 23188.0], [167.10655, 23884.0], [168.05695, 20042.0], [169.0647, 25870.0], [170.06805, 3908.0], [177.05734, 4641.0], [178.07764, 9313.0], [179.0603, 5629.0], [180.08072, 42508.0], [181.06468, 253709.0], [182.06807, 37325.0], [190.06493, 6970.0], [197.05975, 11441.0], [198.06735, 4936.0], [206.06003, 26244.0], [207.03218, 16884.0], [207.06807, 15919.0], [208.03154, 8365.0], [209.08353, 41255.0], [210.08673, 6747.0], [211.0605, 5062.0], [226.04187, 4267.0], [252.07782, 10732.0], [299.06155, 4258.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H25NO3", "inchikey": "FJDPATXIBIBRIM-QFMSAKRMSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08556": "Theoretical m/z 83.085529, Mass diff 0 (0.37 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "87.04401": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "88.03074": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.1012": "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "103.0542": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08553": "Theoretical m/z 107.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10126": "Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "114.0338": "Theoretical m/z 114.033822, Mass diff 0 (0.2 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04938": "Theoretical m/z 116.049472, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.0855": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06481": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "121.10118": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11681": "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05429": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "139.05426": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "139.11171": "Theoretical m/z 139.111738, Mass diff 0 (0.2 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True", "140.04938": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06984": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "149.09604": "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "167.10664": "Theoretical m/z 167.106662, Mass diff 0 (0.13 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True", "169.06467": "Theoretical m/z 169.064792, Mass diff 0 (0.72 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "178.0649": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "179.08545": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08026": "Theoretical m/z 183.080448, Mass diff 0 (1.03 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "190.06496": "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3", "197.05975": "Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06731": "Theoretical m/z 198.067526, Mass diff 0 (1.09 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.05997": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10205": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "252.07788": "Theoretical m/z 252.078106, Mass diff 0 (0.9 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False"}, "num_peaks": "64", "compound_name": "trans-Cyphenothrin", "retention_time": null, "retention_index": 2656.7, "precursor_mz": 365.31995, "collision_energy": "70eV", "peaks_json": [[75.02611, 4378.0], [77.03859, 35509.0], [78.04643, 4554.0], [79.05425, 78019.0], [80.05759, 7270.0], [81.06992, 305071.0], [82.07324, 21961.0], [83.08556, 8374.0], [87.04401, 3452.0], [88.03074, 5432.0], [91.05428, 38140.0], [93.06995, 32349.0], [94.04137, 4757.0], [95.08556, 70935.0], [96.08889, 3834.0], [97.1012, 10088.0], [103.0542, 5766.0], [105.06992, 18854.0], [107.08553, 14383.0], [109.10126, 8980.0], [114.0338, 14910.0], [115.05424, 25587.0], [116.04938, 10372.0], [119.0855, 5175.0], [121.06481, 4597.0], [121.10118, 81102.0], [122.10458, 8481.0], [123.11681, 320912.0], [124.12022, 32617.0], [127.05429, 3815.0], [139.05426, 10204.0], [139.11171, 20968.0], [140.04938, 5273.0], [141.06984, 25699.0], [149.04482, 6578.0], [149.09604, 4960.0], [151.02403, 9407.0], [152.06198, 71352.0], [153.06979, 33407.0], [154.07314, 6561.0], [155.08548, 6155.0], [167.05533, 20198.0], [167.10664, 16279.0], [168.05704, 14904.0], [169.06467, 21256.0], [178.0649, 6974.0], [179.08545, 8206.0], [180.08069, 34821.0], [181.06468, 207550.0], [182.06816, 29384.0], [183.08026, 5955.0], [190.06496, 5926.0], [197.05975, 7559.0], [198.06731, 3217.0], [206.05997, 20629.0], [207.0323, 12998.0], [207.10205, 11773.0], [208.03143, 7608.0], [209.08356, 33809.0], [210.08681, 4434.0], [223.06329, 3229.0], [228.02113, 3623.0], [252.07788, 8357.0], [355.06982, 6181.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C26H23F2NO4", "inchikey": "GBIHOLCMZGAKNG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03861": "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04647": "Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04646": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "94.0414": "Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.04922": "Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "103.05429": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06999": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.04141": "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O", "107.0492": "Theoretical m/z 107.049141, Mass diff 0 (0.55 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "114.03388": "Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05429": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04954": "Theoretical m/z 116.049472, Mass diff 0 (0.58 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "117.06991": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08565": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06486": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.04408": "Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06988": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08559": "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "132.04445": "Theoretical m/z 132.044391, Mass diff 0 (0.44 ppm), SMILES *OC(C#N)C=1C=CC=C(*)C1, Annotation [C8H7NO-H]+, Rule of HR True", "133.06486": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "134.07266": "Theoretical m/z 134.073165, Mass diff 0 (0 ppm), Formula C9H10O", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06993": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.06477": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "157.04596": "Theoretical m/z 157.045948, Mass diff 0 (0.08 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True", "169.06476": "Theoretical m/z 169.064792, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "171.06155": "Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O", "173.04094": "Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2", "178.06508": "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06477": "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08055": "Theoretical m/z 183.080448, Mass diff 0 (0.56 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05983": "Theoretical m/z 197.059701, Mass diff 0 (0.65 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06772": "Theoretical m/z 198.067526, Mass diff 0 (0.98 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "199.0929": "Theoretical m/z 199.092899, Mass diff 0 (0.01 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True", "201.03586": "Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True", "206.06018": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.06795": "Theoretical m/z 207.067862, Mass diff 0 (0.42 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-2H]+, Rule of HR False", "208.07593": "Theoretical m/z 208.075687, Mass diff 0 (1.17 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "209.08366": "Theoretical m/z 209.083512, Mass diff 0 (0.71 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "451.1593": "Theoretical m/z 451.158967, Mass diff 0 (0.74 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(OC(F)F)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C26H23F2NO4]+, Rule of HR False"}, "num_peaks": "73", "compound_name": "Flucythrinate_isomer1", "retention_time": null, "retention_index": 2833.7, "precursor_mz": 451.1593, "collision_energy": "70eV", "peaks_json": [[77.03861, 47578.0], [78.04647, 12606.0], [79.05428, 17752.0], [89.03862, 21908.0], [90.04646, 22093.0], [91.05431, 44702.0], [94.0414, 14884.0], [95.04922, 24032.0], [103.05429, 10637.0], [105.06999, 17936.0], [106.04141, 8249.0], [107.0492, 208568.0], [108.0525, 24633.0], [114.03388, 15984.0], [115.05429, 52515.0], [116.04954, 20987.0], [117.06991, 17562.0], [119.08565, 9800.0], [121.06486, 18386.0], [123.04408, 11835.0], [127.03095, 33413.0], [128.06209, 7807.0], [129.06988, 13217.0], [131.08559, 13625.0], [132.04445, 9814.0], [133.06486, 25170.0], [134.07266, 8643.0], [139.0542, 13285.0], [141.06993, 43487.0], [142.07774, 9875.0], [145.06477, 7872.0], [149.04489, 16185.0], [151.02416, 15217.0], [152.06204, 84996.0], [153.06985, 50974.0], [154.07765, 14273.0], [155.06035, 11997.0], [156.03812, 24124.0], [157.04596, 741528.0], [158.04932, 68372.0], [163.00771, 22953.0], [165.00484, 11601.0], [167.05547, 9069.0], [168.05705, 23979.0], [169.06476, 25196.0], [171.06155, 59081.0], [173.04094, 41608.0], [178.06508, 14396.0], [180.08073, 59033.0], [181.06477, 339918.0], [182.06821, 48509.0], [183.08055, 14893.0], [184.03307, 141135.0], [185.03645, 13253.0], [190.06508, 8658.0], [197.05983, 29711.0], [198.06772, 12695.0], [199.0929, 314386.0], [200.09628, 40481.0], [201.03586, 19271.0], [202.0388, 8323.0], [206.06018, 26498.0], [207.03235, 15731.0], [207.06795, 15243.0], [208.07593, 20273.0], [209.01166, 71986.0], [209.08366, 64899.0], [210.08688, 10189.0], [210.99083, 7675.0], [225.04298, 244372.0], [225.07846, 244219.0], [226.04186, 47316.0], [451.1593, 18375.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C26H23F2NO4", "inchikey": "GBIHOLCMZGAKNG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.02608": "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "90.04644": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "92.06208": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "95.04919": "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "95.08556": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "103.05427": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04916": "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "114.03386": "Theoretical m/z 114.033822, Mass diff 0 (0.33 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06983": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06478": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "128.06198": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "133.06477": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "134.03618": "Theoretical m/z 134.036779, Mass diff 0 (0 ppm), Formula C8H6O2", "141.06984": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.10106": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08554": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.04588": "Theoretical m/z 157.045948, Mass diff 0 (0.43 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True", "169.03459": "Theoretical m/z 169.03124, Mass diff -0.004 (0 ppm), Formula C5H7F2O4", "169.06462": "Theoretical m/z 169.064792, Mass diff 0 (1.02 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "171.06145": "Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O", "173.04086": "Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2", "180.08067": "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08017": "Theoretical m/z 183.080448, Mass diff 0 (1.52 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05974": "Theoretical m/z 197.059701, Mass diff 0 (0.2 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "199.0928": "Theoretical m/z 199.092899, Mass diff 0 (0.5 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True", "201.03571": "Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True", "206.06012": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10191": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "209.08356": "Theoretical m/z 209.083512, Mass diff 0 (0.23 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "283.03043": "Theoretical m/z 283.035932, Mass diff 0.005 (0 ppm), Formula C20H5F2", "285.00973": "Theoretical m/z 285.014053, Mass diff 0.004 (0 ppm), Formula C22H2F", "299.06162": "Theoretical m/z 299.067232, Mass diff 0.005 (0 ppm), Formula C21H9F2"}, "num_peaks": "61", "compound_name": "Flucythrinate_isomer2", "retention_time": null, "retention_index": 2862.3, "precursor_mz": 451.15881, "collision_energy": "70eV", "peaks_json": [[75.02608, 9835.0], [78.04642, 11877.0], [90.04644, 11871.0], [92.06208, 7175.0], [95.04919, 16920.0], [95.08556, 19345.0], [103.05427, 8719.0], [105.06992, 6626.0], [107.04916, 145936.0], [108.05249, 18718.0], [114.03386, 12011.0], [115.05424, 36857.0], [117.06983, 10023.0], [119.08559, 7378.0], [121.06478, 13114.0], [128.06198, 6557.0], [133.06477, 21167.0], [134.03618, 6817.0], [141.06984, 26395.0], [145.10106, 8976.0], [151.02406, 7548.0], [152.06195, 11820.0], [153.06979, 34890.0], [154.07327, 8230.0], [155.08554, 9240.0], [156.0379, 21817.0], [157.04588, 548015.0], [158.04922, 48818.0], [168.05705, 12295.0], [169.03459, 8562.0], [169.06462, 22589.0], [171.06145, 38776.0], [173.04086, 17505.0], [178.07767, 7732.0], [180.08067, 27264.0], [181.06467, 183257.0], [182.06808, 17540.0], [183.08017, 12481.0], [184.03294, 90567.0], [184.08815, 8372.0], [185.03638, 6447.0], [197.05974, 8016.0], [199.0928, 214037.0], [200.09621, 18311.0], [201.03571, 30565.0], [206.06012, 15284.0], [207.03229, 15547.0], [207.10191, 11469.0], [209.08356, 37763.0], [210.08676, 6151.0], [210.99084, 6629.0], [211.06044, 7976.0], [225.04286, 126499.0], [225.07837, 142583.0], [226.04186, 36572.0], [227.02212, 21444.0], [266.99918, 6939.0], [281.05106, 7481.0], [283.03043, 6404.0], [285.00973, 9335.0], [299.06162, 5597.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H22ClNO3", "inchikey": "NYPJDWWKZLNGGM-RPWUZVMVSA-N", "inchi": "", "smiles": "CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "88.03068": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03858": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04639": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "95.08555": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.0699": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "113.01526": "Theoretical m/z 113.015257, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C=C1, Annotation [C6H5Cl+H]+, Rule of HR True", "114.03378": "Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06203": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06986": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "125.01525": "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06982": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08546": "Theoretical m/z 131.085519, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "139.03087": "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl", "140.04958": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.01009": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06975": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.06978": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.06209": "Theoretical m/z 167.062198, Mass diff 0 (0.65 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True", "168.0569": "Theoretical m/z 168.056967, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.06471": "Theoretical m/z 169.064792, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "170.07259": "Theoretical m/z 170.072617, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O]+, Rule of HR False", "171.00203": "Theoretical m/z 171.000153, Mass diff -0.002 (0 ppm), Formula C11H4Cl", "178.0649": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "180.08061": "Theoretical m/z 180.08078, Mass diff 0 (-0.94 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06465": "Theoretical m/z 181.064798, Mass diff 0 (0.82 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "190.06514": "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3", "197.05952": "Theoretical m/z 197.059701, Mass diff 0 (0.92 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06729": "Theoretical m/z 198.067526, Mass diff 0 (1.19 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.06001": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "225.04283": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl", "226.04164": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "285.00961": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "419.1279": "Theoretical m/z 419.128266, Mass diff 0 (0.87 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False"}, "num_peaks": "65", "compound_name": "cis-Fenvalerate", "retention_time": null, "retention_index": 2945.0, "precursor_mz": 419.1279, "collision_energy": "70eV", "peaks_json": [[75.02608, 14592.0], [77.03857, 59264.0], [78.04643, 17589.0], [79.05424, 12359.0], [88.03068, 11536.0], [89.03858, 111874.0], [90.04639, 17455.0], [91.05426, 37782.0], [95.08555, 16786.0], [103.05421, 34196.0], [105.0699, 13386.0], [113.01526, 26712.0], [114.03378, 33206.0], [115.05422, 155035.0], [116.06203, 64961.0], [117.06986, 40815.0], [124.00746, 61833.0], [125.01525, 1120647.0], [126.01859, 112807.0], [127.01228, 363147.0], [128.06203, 41546.0], [129.06982, 15483.0], [131.08546, 12477.0], [139.03087, 90597.0], [140.04958, 12352.0], [141.01009, 65617.0], [141.06985, 132381.0], [143.00719, 13904.0], [147.03142, 35364.0], [151.02403, 31766.0], [152.00226, 300698.0], [152.06195, 132072.0], [153.06975, 77394.0], [153.99933, 56006.0], [154.07773, 15741.0], [155.0602, 16457.0], [165.06978, 15733.0], [167.06209, 205940.0], [168.0569, 58484.0], [169.03464, 41486.0], [169.06471, 162993.0], [170.0126, 11503.0], [170.07259, 35482.0], [171.00203, 11332.0], [178.0649, 17341.0], [179.06042, 13127.0], [180.08061, 85110.0], [181.06465, 479338.0], [182.06808, 69678.0], [190.06514, 11516.0], [197.05952, 60943.0], [198.06729, 29730.0], [206.06001, 44585.0], [207.03223, 29534.0], [207.06813, 23357.0], [208.03139, 26373.0], [209.01155, 16664.0], [209.08351, 115820.0], [210.08673, 22656.0], [223.06335, 12484.0], [225.04283, 602857.0], [225.07832, 590504.0], [226.04164, 90837.0], [285.00961, 12327.0], [419.1279, 30668.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H22ClNO3", "inchikey": "NYPJDWWKZLNGGM-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08554": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06208": "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08556": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "87.04416": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03856": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04134": "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.0934": "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12", "102.04642": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05428": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06204": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06993": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "109.10121": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "114.03381": "Theoretical m/z 114.033822, Mass diff 0 (0.11 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06208": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06985": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06476": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "125.01526": "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06198": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06985": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08563": "Theoretical m/z 131.085519, Mass diff 0 (0.85 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "139.03091": "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl", "141.01016": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06982": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.06207": "Theoretical m/z 167.062198, Mass diff 0 (0.77 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True", "168.05696": "Theoretical m/z 168.056967, Mass diff 0 (0.04 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "179.08546": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.0804": "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05966": "Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06732": "Theoretical m/z 198.067526, Mass diff 0 (1.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.06024": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10207": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "211.99058": "Theoretical m/z 211.990316, Mass diff -0.001 (0 ppm), Formula C12H3ClNO", "225.04283": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl", "226.04158": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.0221": "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO", "229.00133": "Theoretical m/z 229.005632, Mass diff 0.004 (0 ppm), Formula C13H6ClO2", "267.99817": "Theoretical m/z 267.995402, Mass diff -0.003 (0 ppm), Formula C18H3ClN", "283.03036": "Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl", "324.98624": "Theoretical m/z 324.984503, Mass diff -0.002 (0 ppm), Formula C24H2Cl", "341.01706": "Theoretical m/z 341.015803, Mass diff -0.002 (0 ppm), Formula C25H6Cl", "419.12869": "Theoretical m/z 419.128266, Mass diff 0 (1.01 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False"}, "num_peaks": "82", "compound_name": "trans-Fenvalerate", "retention_time": null, "retention_index": 2965.3, "precursor_mz": 419.12869, "collision_energy": "70eV", "peaks_json": [[71.08554, 7711.0], [73.04681, 10862.0], [77.03858, 16299.0], [79.05424, 8628.0], [80.06208, 3330.0], [80.91576, 3133.0], [81.06988, 3747.0], [83.08556, 3097.0], [87.04416, 3656.0], [88.03076, 3573.0], [89.03856, 28448.0], [91.05426, 16170.0], [93.06995, 3924.0], [94.04134, 13047.0], [95.08552, 3618.0], [96.0934, 3031.0], [102.04642, 3711.0], [103.05428, 5490.0], [104.06204, 3832.0], [105.06993, 7059.0], [109.10121, 3341.0], [114.03381, 7158.0], [115.05422, 19832.0], [116.06208, 20080.0], [117.06985, 12445.0], [121.06476, 6311.0], [124.00743, 14435.0], [125.01526, 302741.0], [126.01864, 26226.0], [127.01229, 74137.0], [128.06198, 12554.0], [129.06985, 6061.0], [131.08563, 7320.0], [139.03091, 26390.0], [141.01016, 18461.0], [141.06985, 36405.0], [147.06546, 8247.0], [149.04478, 6476.0], [151.024, 9991.0], [152.00227, 4231.0], [152.06195, 30126.0], [153.00325, 3032.0], [153.06982, 19135.0], [153.99933, 13681.0], [154.0777, 7049.0], [155.08548, 5171.0], [165.06982, 5298.0], [166.0733, 3468.0], [167.06207, 54223.0], [168.05696, 14804.0], [169.03462, 36311.0], [169.05924, 21108.0], [179.08546, 4064.0], [180.08073, 15938.0], [181.06467, 111029.0], [182.06819, 8898.0], [183.0804, 6012.0], [191.00081, 5435.0], [192.97998, 3358.0], [196.97513, 10079.0], [197.05966, 7276.0], [198.06732, 7332.0], [206.06024, 6273.0], [207.10207, 3838.0], [208.0313, 7578.0], [209.08366, 10678.0], [210.08675, 5559.0], [211.99058, 3792.0], [223.06364, 3465.0], [225.04283, 148599.0], [225.07834, 87530.0], [226.04158, 29587.0], [227.0221, 15595.0], [228.02106, 6429.0], [229.00133, 8917.0], [251.00397, 3618.0], [265.01971, 5738.0], [267.99817, 3123.0], [283.03036, 11754.0], [324.98624, 3642.0], [341.01706, 3741.0], [419.12869, 8535.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Br2NO3", "inchikey": "OWZREIFADZCYQD-NSHGMRRFSA-N", "inchi": "", "smiles": "CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03079": "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06211": "Theoretical m/z 80.062054, Mass diff 0 (0.7 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "85.1012": "Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True", "87.0441": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04645": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.0621": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06994": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "97.1012": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "102.04642": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "104.06209": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06993": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.0414": "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O", "107.04924": "Theoretical m/z 107.049141, Mass diff 0 (0.93 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "109.1012": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "113.13238": "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17", "114.03397": "Theoretical m/z 114.033822, Mass diff 0 (1.29 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "116.062": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "120.05693": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06984": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.10121": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.10908": "Theoretical m/z 134.10955, Mass diff 0 (0 ppm), Formula C10H14", "135.11681": "Theoretical m/z 135.116821, Mass diff 0 (-0.08 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "139.05431": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "147.06555": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "149.13249": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "151.14793": "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19", "153.06976": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0855": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "179.08551": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "179.96428": "Theoretical m/z 179.966016, Mass diff 0.001 (0 ppm), Formula C4H7BrNO2", "180.08067": "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.0647": "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "192.00044": "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16", "197.05959": "Theoretical m/z 197.059701, Mass diff 0 (0.56 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "197.13219": "Theoretical m/z 197.133026, Mass diff 0 (0 ppm), Formula C15H17", "197.97476": "Theoretical m/z 197.97658, Mass diff 0.001 (0 ppm), Formula C4H9BrNO3", "206.06027": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "208.03137": "Theoretical m/z 208.033701, Mass diff 0.002 (0 ppm), Formula C7H15BrNO", "213.05748": "Theoretical m/z 213.055169, Mass diff -0.003 (0 ppm), Formula C13H9O3", "215.08551": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "215.98541": "Theoretical m/z 215.984744, Mass diff -0.001 (0 ppm), Formula C14O3", "226.04184": "Theoretical m/z 226.044266, Mass diff 0.002 (0 ppm), Formula C7H17BrNO2", "230.98068": "Theoretical m/z 230.980937, Mass diff 0 (0 ppm), Formula C12H8Br", "234.9727": "Theoretical m/z 234.975852, Mass diff 0.003 (0 ppm), Formula C11H8BrO", "248.98883": "Theoretical m/z 248.991502, Mass diff 0.002 (0 ppm), Formula C12H10BrO", "250.90617": "Theoretical m/z 250.906543, Mass diff 0 (1.49 ppm), SMILES *C1C(C=C(Br)Br)C1(C)C, Annotation [C7H10Br2-H]+, Rule of HR True", "252.98344": "Theoretical m/z 252.986417, Mass diff 0.002 (0 ppm), Formula C11H10BrO2", "254.90257": "Theoretical m/z 254.902014, Mass diff -0.001 (0 ppm), Formula C6H9Br2O", "254.96288": "Theoretical m/z 254.965681, Mass diff 0.002 (0 ppm), Formula C10H8BrO3", "265.01978": "Theoretical m/z 265.022802, Mass diff 0.002 (0 ppm), Formula C13H14BrO", "266.99918": "Theoretical m/z 267.002067, Mass diff 0.002 (0 ppm), Formula C12H12BrO2", "268.97842": "Theoretical m/z 268.981331, Mass diff 0.002 (0 ppm), Formula C11H10BrO3", "270.97528": "Theoretical m/z 270.975852, Mass diff 0 (0 ppm), Formula C14H8BrO", "279.07202": "Theoretical m/z 279.074838, Mass diff 0.002 (0 ppm), Formula C15H20Br", "285.00973": "Theoretical m/z 285.012631, Mass diff 0.002 (0 ppm), Formula C12H14BrO3", "286.00916": "Theoretical m/z 286.00788, Mass diff -0.002 (0 ppm), Formula C11H13BrNO3", "287.00653": "Theoretical m/z 287.007152, Mass diff 0 (0 ppm), Formula C15H12BrO", "300.06073": "Theoretical m/z 300.059916, Mass diff -0.001 (0 ppm), Formula C13H19BrNO2", "323.00699": "Theoretical m/z 323.007152, Mass diff 0 (0 ppm), Formula C18H12BrO", "324.98645": "Theoretical m/z 324.986417, Mass diff -0.001 (0 ppm), Formula C17H10BrO2", "327.99686": "Theoretical m/z 327.997316, Mass diff 0 (0 ppm), Formula C16H11BrNO2", "339.03857": "Theoretical m/z 339.038452, Mass diff -0.001 (0 ppm), Formula C19H16BrO", "341.01767": "Theoretical m/z 341.017717, Mass diff -0.001 (0 ppm), Formula C18H14BrO2", "343.99786": "Theoretical m/z 343.99223, Mass diff -0.006 (0 ppm), Formula C16H11BrNO3", "344.97632": "Theoretical m/z 344.970094, Mass diff -0.007 (0 ppm), Formula C10H19Br2O3", "345.97668": "Theoretical m/z 345.980599, Mass diff 0.003 (0 ppm), Formula C13H18Br2N", "355.06986": "Theoretical m/z 355.069752, Mass diff -0.001 (0 ppm), Formula C20H20BrO", "387.00247": "Theoretical m/z 387.002067, Mass diff -0.001 (0 ppm), Formula C22H12BrO2", "400.98492": "Theoretical m/z 400.981331, Mass diff -0.004 (0 ppm), Formula C22H10BrO3"}, "num_peaks": "144", "compound_name": "Deltamethrin", "retention_time": null, "retention_index": 3045.5, "precursor_mz": 489.12466, "collision_energy": "70eV", "peaks_json": [[73.04682, 6109.0], [74.04641, 4386.0], [74.97178, 1157.0], [76.03079, 4920.0], [77.03859, 15839.0], [79.05425, 3383.0], [79.92563, 1996.0], [80.06211, 2591.0], [80.91576, 2614.0], [81.92363, 3400.0], [85.1012, 4531.0], [87.0441, 1854.0], [88.95096, 1647.0], [89.0386, 5018.0], [89.95053, 1151.0], [90.04645, 893.0], [91.05428, 30144.0], [92.0621, 10288.0], [93.06994, 18118.0], [94.04137, 2501.0], [97.1012, 1073.0], [102.04642, 3174.0], [104.06209, 4116.0], [105.06993, 3640.0], [106.0414, 3391.0], [107.04924, 3037.0], [109.1012, 2807.0], [113.13238, 1370.0], [114.03397, 3197.0], [116.062, 3106.0], [117.01863, 3231.0], [120.05693, 1520.0], [128.06209, 3048.0], [129.06984, 2893.0], [133.01356, 2148.0], [133.10121, 2847.0], [134.10908, 971.0], [135.11681, 1928.0], [138.00792, 1124.0], [139.05431, 3624.0], [142.07771, 2077.0], [147.06555, 9190.0], [149.13249, 1731.0], [151.14793, 1058.0], [152.06206, 4040.0], [153.00334, 3192.0], [153.06976, 1741.0], [154.98259, 1623.0], [155.0855, 2016.0], [162.96991, 2227.0], [163.06074, 1642.0], [164.94897, 4087.0], [166.07318, 1655.0], [166.92834, 2539.0], [167.0554, 3177.0], [169.03461, 7625.0], [171.01392, 4434.0], [171.98817, 51678.0], [174.99394, 1043.0], [179.03442, 2660.0], [179.08551, 1281.0], [179.96428, 1900.0], [180.08067, 16942.0], [180.98013, 1804.0], [181.0647, 88628.0], [182.06799, 8941.0], [182.95955, 2271.0], [183.27495, 887.0], [184.0881, 943.0], [191.00095, 9064.0], [192.00044, 3494.0], [193.04985, 3576.0], [197.05959, 3886.0], [197.13219, 1585.0], [197.97476, 1910.0], [203.00092, 982.0], [206.06027, 4348.0], [207.03229, 40656.0], [208.03137, 5965.0], [209.0116, 5472.0], [209.08368, 2994.0], [212.06384, 4079.0], [213.00639, 2981.0], [213.05748, 1351.0], [215.08551, 1759.0], [215.98541, 2730.0], [221.08437, 4719.0], [222.08392, 2104.0], [223.02722, 1109.0], [224.02643, 1093.0], [226.04184, 8433.0], [229.00143, 10038.0], [230.98068, 1621.0], [234.9727, 1028.0], [240.0943, 1187.0], [248.98883, 1568.0], [250.90617, 6525.0], [252.90463, 24991.0], [252.98344, 2526.0], [254.90257, 8882.0], [254.96288, 1930.0], [265.01978, 5779.0], [266.01993, 3206.0], [266.99918, 13519.0], [267.0686, 2400.0], [267.99817, 4604.0], [268.97842, 5193.0], [270.97528, 2364.0], [271.02756, 1676.0], [279.07202, 2095.0], [285.00973, 1242.0], [285.07947, 5094.0], [286.00916, 2061.0], [287.00653, 2243.0], [295.10263, 1817.0], [300.06073, 4617.0], [302.05896, 985.0], [323.00699, 2381.0], [324.98645, 4040.0], [327.99686, 1275.0], [339.03857, 3477.0], [341.01767, 5920.0], [342.01788, 2554.0], [343.99786, 1644.0], [344.97632, 1961.0], [345.97668, 2638.0], [355.06986, 3949.0], [357.0657, 4465.0], [387.00247, 2777.0], [387.07144, 1639.0], [399.00595, 1401.0], [400.98492, 1093.0], [401.98511, 1228.0], [413.05759, 928.0], [415.10706, 2801.0], [416.10822, 2490.0], [429.08856, 3227.0], [430.08932, 2048.0], [431.08691, 2595.0], [432.08722, 1382.0], [447.34723, 2964.0], [475.07217, 3739.0], [475.14255, 2122.0], [504.10764, 1890.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11Cl3NO4P", "inchikey": "OTMOUPHCTWPNSL-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOP(=O)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05421": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "80.97361": "Theoretical m/z 80.973606, Mass diff 0 (0.05 ppm), SMILES *OP(*)(=O)O*, Annotation [H3O3P-H]+, Rule of HR True", "87.99484": "Theoretical m/z 87.995402, Mass diff 0 (0 ppm), Formula C3H3ClN", "90.99433": "Theoretical m/z 90.99434, Mass diff 0 (0.11 ppm), SMILES *P(*)(=O)OCC, Annotation [C2H7O2P-3H]+, Rule of HR True", "91.05423": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "97.97922": "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN", "98.98415": "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P", "105.06988": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.94496": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "109.0049": "Theoretical m/z 109.004909, Mass diff 0 (0.08 ppm), SMILES *OP(*)(=O)OCC, Annotation [C2H7O3P-H]+, Rule of HR True", "113.97414": "Theoretical m/z 113.974666, Mass diff 0 (0 ppm), Formula C4HClNO", "119.08546": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "132.94806": "Theoretical m/z 132.945924, Mass diff -0.003 (0 ppm), Formula CH3Cl2O3", "133.95584": "Theoretical m/z 133.956429, Mass diff 0 (0 ppm), Formula C4H2Cl2N", "149.95064": "Theoretical m/z 149.951168, Mass diff 0 (0 ppm), Formula C3H2ClNO2P", "151.94777": "Theoretical m/z 151.945688, Mass diff -0.003 (0 ppm), Formula C6ClNP", "160.9429": "Theoretical m/z 160.942969, Mass diff 0 (0.43 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-2H]+, Rule of HR False", "161.95078": "Theoretical m/z 161.950794, Mass diff 0 (0.09 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-H]+, Rule of HR True", "163.9478": "Theoretical m/z 163.945688, Mass diff -0.003 (0 ppm), Formula C7ClNP", "167.91679": "Theoretical m/z 167.917281, Mass diff 0 (0 ppm), Formula C3HCl2NOP", "168.92459": "Theoretical m/z 168.922426, Mass diff -0.003 (0 ppm), Formula H4Cl2O4P", "171.95169": "Theoretical m/z 171.948757, Mass diff -0.003 (0 ppm), Formula C4H5Cl3N", "177.9455": "Theoretical m/z 177.946082, Mass diff 0 (0 ppm), Formula C4H2ClNO3P", "179.91682": "Theoretical m/z 179.916904, Mass diff 0 (0.47 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N-H]+, Rule of HR True", "180.92459": "Theoretical m/z 180.924729, Mass diff 0 (0.77 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N]+, Rule of HR False", "182.92175": "Theoretical m/z 182.925189, Mass diff 0.003 (0 ppm), Formula C4HCl2O4", "189.98181": "Theoretical m/z 189.982468, Mass diff 0 (0 ppm), Formula C6H6ClNO2P", "191.97899": "Theoretical m/z 191.976988, Mass diff -0.003 (0 ppm), Formula C9H4ClNP", "196.91951": "Theoretical m/z 196.919648, Mass diff 0 (0.7 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H2Cl3NO]+, Rule of HR False", "199.92435": "Theoretical m/z 199.922366, Mass diff -0.003 (0 ppm), Formula C7HCl2NP", "201.92142": "Theoretical m/z 201.92276, Mass diff 0.001 (0 ppm), Formula C3H3Cl2NO3P", "205.93243": "Theoretical m/z 205.932931, Mass diff 0 (0 ppm), Formula C6H3Cl2NOP", "206.94031": "Theoretical m/z 206.940269, Mass diff -0.001 (0 ppm), Formula C9HClO2P", "207.92946": "Theoretical m/z 207.933325, Mass diff 0.003 (0 ppm), Formula C2H5Cl2NO4P", "208.93724": "Theoretical m/z 208.940839, Mass diff 0.003 (0 ppm), Formula C6H3Cl2O4", "209.92729": "Theoretical m/z 209.927295, Mass diff 0 (0.03 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(*)=O, Annotation [C5H4Cl2NO2P-H]+, Rule of HR True", "210.99078": "Theoretical m/z 210.992698, Mass diff 0.001 (0 ppm), Formula C6H9ClO4P", "211.92448": "Theoretical m/z 211.922366, Mass diff -0.003 (0 ppm), Formula C8HCl2NP", "223.94295": "Theoretical m/z 223.943495, Mass diff 0 (0 ppm), Formula C6H5Cl2NO2P", "225.94009": "Theoretical m/z 225.938016, Mass diff -0.003 (0 ppm), Formula C9H3Cl2NP", "241.91696": "Theoretical m/z 241.917675, Mass diff 0 (0 ppm), Formula C5H3Cl2NO4P", "243.91408": "Theoretical m/z 243.912372, Mass diff -0.002 (0 ppm), Formula C9HCl3NO", "251.93748": "Theoretical m/z 251.93786, Mass diff 0 (1.51 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(=O)OCC, Annotation [C7H8Cl2NO3P-3H]+, Rule of HR True", "259.88275": "Theoretical m/z 259.883228, Mass diff 0 (1.84 ppm), SMILES *OP(*)(=O)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO3P-H]+, Rule of HR True", "261.88052": "Theoretical m/z 261.878308, Mass diff -0.003 (0 ppm), Formula C8Cl3NOP", "269.94836": "Theoretical m/z 269.948413, Mass diff 0 (0.2 ppm), SMILES *OP(=O)(OC1=NC(Cl)=C(Cl)C=C1*)OCC, Annotation [C7H8Cl2NO4P-H]+, Rule of HR True", "271.94546": "Theoretical m/z 271.941302, Mass diff -0.005 (0 ppm), Formula C4H10Cl3NO4P", "277.89368": "Theoretical m/z 277.893812, Mass diff 0 (0.48 ppm), SMILES *OP(=O)(O*)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO4P+H]+, Rule of HR True", "279.89072": "Theoretical m/z 279.888873, Mass diff -0.002 (0 ppm), Formula C8H2Cl3NO2P", "287.91391": "Theoretical m/z 287.914539, Mass diff 0.001 (2.18 ppm), SMILES *P(=O)(OC1=NC(Cl)=C(Cl)C=C1Cl)OCC, Annotation [C7H7Cl3NO3P-H]+, Rule of HR True", "297.97955": "Theoretical m/z 297.979725, Mass diff 0 (0.59 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(=O)(OCC)OCC, Annotation [C9H12Cl2NO4P-H]+, Rule of HR True"}, "num_peaks": "93", "compound_name": "Chlorpyrifos oxon", "retention_time": null, "retention_index": 1968.1, "precursor_mz": 307.92197, "collision_energy": "70eV", "peaks_json": [[75.02606, 5795.0], [77.03854, 8689.0], [79.05421, 10229.0], [80.91576, 6251.0], [80.97361, 34554.0], [87.99484, 7710.0], [90.99433, 15903.0], [91.05423, 7956.0], [97.10118, 13163.0], [97.97922, 75207.0], [98.98415, 134531.0], [99.97622, 21345.0], [105.06988, 7870.0], [106.94496, 82884.0], [108.94201, 59882.0], [109.0049, 233500.0], [110.93906, 9710.0], [113.97414, 12154.0], [119.08546, 6909.0], [120.94204, 5589.0], [131.0855, 6320.0], [132.94806, 14900.0], [133.95584, 27539.0], [134.94505, 5844.0], [135.11684, 7455.0], [135.9529, 17775.0], [145.10114, 7791.0], [149.95064, 17171.0], [151.94777, 10507.0], [159.11674, 7871.0], [160.9429, 12961.0], [161.95078, 7424.0], [163.9478, 10746.0], [167.91679, 37317.0], [168.92459, 131890.0], [169.91383, 44483.0], [170.9216, 134959.0], [171.95169, 16125.0], [172.91875, 37535.0], [177.9455, 15520.0], [179.91682, 20829.0], [180.92459, 13340.0], [181.91373, 8671.0], [182.92175, 6792.0], [187.14789, 7921.0], [189.16356, 6040.0], [189.98181, 32077.0], [191.97899, 10723.0], [196.91951, 281194.0], [197.92316, 30739.0], [198.91653, 253516.0], [199.92435, 24542.0], [200.91356, 81410.0], [201.92142, 8257.0], [202.91087, 7596.0], [205.93243, 9174.0], [206.94031, 29286.0], [207.92946, 13213.0], [208.93724, 30536.0], [209.92729, 15647.0], [210.99078, 7417.0], [211.92448, 8101.0], [223.94295, 19304.0], [225.04277, 8244.0], [225.94009, 15950.0], [229.19476, 6663.0], [240.90929, 6439.0], [241.91696, 541866.0], [242.92032, 32488.0], [243.91408, 347865.0], [244.21399, 13134.0], [244.91745, 20500.0], [245.9111, 54352.0], [251.93748, 6728.0], [257.22623, 11696.0], [259.88275, 13548.0], [261.88052, 17356.0], [268.97821, 12675.0], [269.94836, 381008.0], [270.9516, 33395.0], [271.94546, 246556.0], [272.94907, 16751.0], [273.94244, 31812.0], [277.89368, 73737.0], [279.89072, 73106.0], [281.88782, 18790.0], [287.91391, 8471.0], [297.97955, 174921.0], [298.98257, 14997.0], [299.97653, 108395.0], [300.06042, 20068.0], [300.97998, 10650.0], [301.97369, 11266.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H19ClF3NO3", "inchikey": "ZXQYGBMAQZUVMI-GCMPRSNUSA-N", "inchi": "", "smiles": "CC1(C)[C@@H](\\C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.02607": "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO", "77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05427": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06997": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04917": "Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "109.04479": "Theoretical m/z 109.045353, Mass diff 0 (0 ppm), Formula C7H6F", "114.03384": "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04951": "Theoretical m/z 116.049472, Mass diff 0 (0.32 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "127.03536": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "139.05426": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.05103": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "145.0258": "Theoretical m/z 145.02651, Mass diff 0 (0 ppm), Formula C7H4F3", "152.062": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06026": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "159.0416": "Theoretical m/z 159.044604, Mass diff 0.002 (0 ppm), Formula C10H7O2", "161.05722": "Theoretical m/z 161.05726, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True", "168.05693": "Theoretical m/z 168.056967, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.0647": "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "177.02759": "Theoretical m/z 177.027719, Mass diff 0 (0.73 ppm), SMILES *C1C(C=C(Cl)C(*)(F)F)C1(C)C, Annotation [C8H11ClF2-3H]+, Rule of HR True", "178.06508": "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3", "179.06032": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.0647": "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08037": "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.03386": "Theoretical m/z 197.033939, Mass diff 0 (0.4 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True", "206.06004": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "208.07571": "Theoretical m/z 208.075687, Mass diff 0 (0.11 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "225.04288": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl", "314.07883": "Theoretical m/z 314.079274, Mass diff 0 (0 ppm), Formula C18H11F3NO"}, "num_peaks": "41", "compound_name": "lambda-Cyhalothrin", "retention_time": null, "retention_index": 2585.3, "precursor_mz": 449.1003, "collision_energy": "70eV", "peaks_json": [[75.02607, 21074.0], [77.03859, 83914.0], [79.05426, 26414.0], [89.0386, 23474.0], [91.05427, 104355.0], [93.06997, 21923.0], [95.04917, 29882.0], [109.04479, 23297.0], [114.03384, 26572.0], [115.05424, 106324.0], [116.04951, 47140.0], [127.03536, 34574.0], [139.05426, 41828.0], [141.05103, 964333.0], [145.0258, 25674.0], [151.02406, 30861.0], [152.062, 254284.0], [153.06979, 169294.0], [154.07324, 23030.0], [155.06026, 22386.0], [159.0416, 34850.0], [161.05722, 300326.0], [168.05693, 68358.0], [169.0647, 105447.0], [177.02759, 26019.0], [178.06508, 33451.0], [179.06032, 35785.0], [180.08073, 329106.0], [181.0647, 2081925.0], [182.06804, 271768.0], [183.08037, 39087.0], [197.03386, 577028.0], [198.03719, 75738.0], [199.03093, 162571.0], [206.06004, 49001.0], [207.06796, 63048.0], [208.07571, 122351.0], [209.08357, 274066.0], [210.08684, 63100.0], [225.04288, 61505.0], [314.07883, 29814.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H14ClF7O2", "inchikey": "ZFHGXWPMULPQSE-WTKPLQERSA-N", "inchi": "", "smiles": "CC1=C(F)C(F)=C(COC(=O)C2C(\\C=C(/Cl)C(F)(F)F)C2(C)C)C(F)=C1F", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03858": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "91.05427": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06993": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "101.01977": "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2", "107.02916": "Theoretical m/z 107.029703, Mass diff 0 (0 ppm), Formula C7H4F", "125.01978": "Theoretical m/z 125.020282, Mass diff 0 (0 ppm), Formula C7H3F2", "127.03537": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "137.01971": "Theoretical m/z 137.020282, Mass diff 0 (0 ppm), Formula C8H3F2", "141.051": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "143.01024": "Theoretical m/z 143.010309, Mass diff 0 (0.48 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-3H]+, Rule of HR True", "145.02589": "Theoretical m/z 145.025959, Mass diff 0 (0.47 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-H]+, Rule of HR True", "157.02585": "Theoretical m/z 157.025964, Mass diff 0 (0.73 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-3H]+, Rule of HR True", "159.04155": "Theoretical m/z 159.041614, Mass diff 0 (0.4 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-H]+, Rule of HR True", "161.05719": "Theoretical m/z 161.05726, Mass diff 0 (0.43 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True", "163.01645": "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *C=1C(F)=C(F)C(=C(F)C1F)C, Annotation [C7H4F4-H]+, Rule of HR True", "177.03206": "Theoretical m/z 177.032184, Mass diff 0 (0.7 ppm), SMILES *CC1=C(F)C(F)=C(C(F)=C1F)C, Annotation [C8H6F4-H]+, Rule of HR True", "191.01131": "Theoretical m/z 191.012003, Mass diff 0 (0 ppm), Formula C8H3F4O", "197.03381": "Theoretical m/z 197.033939, Mass diff 0 (0.65 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True", "199.03088": "Theoretical m/z 199.031453, Mass diff 0 (0 ppm), Formula C13H8Cl"}, "num_peaks": "26", "compound_name": "Tefluthrin", "retention_time": null, "retention_index": 1811.8, "precursor_mz": 383.08758, "collision_energy": "70eV", "peaks_json": [[77.03858, 280385.0], [87.02296, 197477.0], [91.05427, 592372.0], [93.06993, 244846.0], [101.01977, 347618.0], [107.02916, 336119.0], [125.01978, 262532.0], [127.03537, 2989056.0], [128.03871, 229570.0], [137.01971, 578238.0], [141.051, 5219536.0], [142.05437, 476028.0], [143.01024, 233560.0], [145.02589, 279103.0], [157.02585, 445659.0], [159.04155, 316456.0], [161.05719, 1793897.0], [163.01645, 236417.0], [165.02583, 359237.0], [176.02438, 404157.0], [177.03206, 17756670.0], [178.03536, 1512541.0], [191.01131, 191421.0], [197.03381, 3212558.0], [198.03716, 273577.0], [199.03088, 1031588.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H12Cl2F4O2", "inchikey": "DDVNRFNDOPPVQJ-HQJQHLMTSA-N", "inchi": "", "smiles": "CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=C(F)C(F)=CC(F)=C1F", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.984": "Theoretical m/z 72.983957, Mass diff 0 (0.59 ppm), SMILES *C(Cl)=CC(*)*, Annotation [C3H5Cl-3H]+, Rule of HR True", "75.00414": "Theoretical m/z 75.004631, Mass diff 0 (0 ppm), Formula C3HF2", "77.03861": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05428": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "81.01356": "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F", "81.06994": "Theoretical m/z 81.069878, Mass diff 0 (0.77 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "84.984": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99969": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "89.03863": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.99474": "Theoretical m/z 92.99521, Mass diff 0 (0 ppm), Formula C3F3", "93.06996": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04919": "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "99.00413": "Theoretical m/z 99.004631, Mass diff 0 (0 ppm), Formula C5HF2", "101.01979": "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2", "108.96071": "Theoretical m/z 108.960636, Mass diff 0 (0.68 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.06489": "Theoretical m/z 109.06479, Mass diff 0 (0.92 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "113.00092": "Theoretical m/z 113.001438, Mass diff 0 (0 ppm), Formula C3HF4", "113.01527": "Theoretical m/z 113.015258, Mass diff 0 (0.11 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-5H]+, Rule of HR True", "115.03094": "Theoretical m/z 115.030908, Mass diff 0 (0.28 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True", "120.96069": "Theoretical m/z 120.960634, Mass diff 0 (0.47 ppm), SMILES *C(*)C(*)C=C(Cl)Cl, Annotation [C4H6Cl2-3H]+, Rule of HR True", "124.9556": "Theoretical m/z 124.956095, Mass diff 0 (0 ppm), Formula C3H3Cl2O", "125.01534": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03094": "Theoretical m/z 127.030908, Mass diff 0 (0.25 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "129.02795": "Theoretical m/z 129.028259, Mass diff 0 (0 ppm), Formula C4H8ClF2", "137.00095": "Theoretical m/z 137.001438, Mass diff 0 (0 ppm), Formula C5HF4", "137.05975": "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2", "141.02591": "Theoretical m/z 141.028259, Mass diff 0.002 (0 ppm), Formula C5H8ClF2", "143.01034": "Theoretical m/z 143.010309, Mass diff 0 (0.22 ppm), SMILES *C1=C(F)C=C(F)C(F)=C1C*, Annotation [C7H5F3-3H]+, Rule of HR True", "153.01015": "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO", "155.00717": "Theoretical m/z 155.007524, Mass diff 0 (0 ppm), Formula C5H6ClF2O", "160.99196": "Theoretical m/z 160.992481, Mass diff 0 (0 ppm), Formula C7H7Cl2", "163.01645": "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *CC=1C(F)=C(F)C=C(F)C1F, Annotation [C7H4F4-H]+, Rule of HR True", "176.99576": "Theoretical m/z 176.996353, Mass diff 0 (0 ppm), Formula C7HF4O", "189.03212": "Theoretical m/z 189.032738, Mass diff 0 (0 ppm), Formula C9H5F4", "191.00232": "Theoretical m/z 191.002491, Mass diff 0 (0.89 ppm), SMILES *C(=O)C1C(C=C(Cl)Cl)C1(C)C, Annotation [C8H10Cl2O-H]+, Rule of HR True", "243.07919": "Theoretical m/z 243.079688, Mass diff 0 (0 ppm), Formula C13H11F4", "292.99878": "Theoretical m/z 292.998712, Mass diff 0 (0.23 ppm), SMILES *C(Cl)=CC(*)C(*)C(=O)OCC=1C(F)=C(F)C=C(F)C1F, Annotation [C12H9ClF4O2-3H]+, Rule of HR True", "307.05072": "Theoretical m/z 307.051281, Mass diff 0 (0 ppm), Formula C14H12ClF4O", "335.04565": "Theoretical m/z 335.045642, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(C(=O)OCC=2C(F)=C(F)C=C(F)C2F)C1(C)C, Annotation [C15H13ClF4O2-H]+, Rule of HR True"}, "num_peaks": "55", "compound_name": "Transfluthrin", "retention_time": null, "retention_index": 1902.5, "precursor_mz": 338.04614, "collision_energy": "70eV", "peaks_json": [[72.984, 135721.0], [75.00414, 219782.0], [77.03861, 315433.0], [79.05428, 257644.0], [81.01356, 97454.0], [81.06994, 152393.0], [84.984, 229683.0], [86.99969, 168153.0], [89.03863, 137478.0], [91.05428, 3563412.0], [92.05762, 315817.0], [92.99474, 83785.0], [93.06996, 335026.0], [95.04919, 129490.0], [99.00413, 221285.0], [101.01979, 117413.0], [108.96071, 248360.0], [109.06489, 358466.0], [110.95774, 222972.0], [112.00748, 80571.0], [113.00092, 81353.0], [113.01527, 193389.0], [115.03094, 103570.0], [119.06043, 291199.0], [120.96069, 114854.0], [122.95774, 176220.0], [124.9556, 85831.0], [125.01534, 365426.0], [127.03094, 3306818.0], [128.03433, 382819.0], [129.02795, 1121039.0], [130.03139, 119634.0], [137.00095, 144372.0], [137.05975, 161977.0], [141.02591, 120028.0], [143.01034, 1309310.0], [144.01375, 84344.0], [149.04486, 111851.0], [153.01015, 198105.0], [155.00717, 75117.0], [160.99196, 75411.0], [163.01645, 7489238.0], [164.01984, 577055.0], [165.00458, 1073062.0], [166.00792, 77233.0], [167.00162, 169406.0], [176.99576, 159450.0], [189.03212, 188907.0], [191.00232, 80325.0], [243.07919, 162500.0], [292.99878, 141189.0], [307.05072, 95586.0], [335.04565, 602262.0], [336.04907, 95435.0], [337.04263, 191767.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H20Cl2O3", "inchikey": "RLLPVAHGXHCWKJ-HKUYNNGSSA-N", "inchi": "", "smiles": "CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04646": "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.038575, Mass diff 0 (0.5 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04647": "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05429": "Theoretical m/z 91.054226, Mass diff 0 (0.71 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "115.05429": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "139.05423": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06988": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06033": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00758": "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06987": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "181.06476": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07265": "Theoretical m/z 182.072623, Mass diff 0 (0.15 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.08038": "Theoretical m/z 183.080448, Mass diff 0 (0.37 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "193.07593": "Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl", "219.08066": "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O", "225.04292": "Theoretical m/z 225.04491, Mass diff 0.001 (0 ppm), Formula C9H15Cl2O2", "255.05728": "Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO"}, "num_peaks": "35", "compound_name": "cis-Permethrin", "retention_time": null, "retention_index": 2686.3, "precursor_mz": 375.05478, "collision_energy": "70eV", "peaks_json": [[77.0386, 122044.0], [78.04646, 35948.0], [79.05428, 34425.0], [89.03862, 174542.0], [90.04647, 31073.0], [91.05429, 436047.0], [115.05429, 138131.0], [127.03095, 550642.0], [128.06209, 175988.0], [129.02797, 251794.0], [130.03139, 31150.0], [139.05423, 29418.0], [141.06988, 37237.0], [152.06201, 128686.0], [153.06985, 427458.0], [154.07765, 168769.0], [155.06033, 40228.0], [155.08548, 351746.0], [156.08885, 39178.0], [163.00758, 308163.0], [165.00464, 205199.0], [165.06987, 430868.0], [166.07327, 64548.0], [167.00165, 29505.0], [168.05693, 454171.0], [169.06032, 80604.0], [181.06476, 223111.0], [182.07265, 136206.0], [183.08038, 2873350.0], [184.08372, 449815.0], [193.07593, 32400.0], [218.04939, 30618.0], [219.08066, 36934.0], [225.04292, 31963.0], [255.05728, 70393.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H20Cl2O3", "inchikey": "RLLPVAHGXHCWKJ-MJGOQNOKSA-N", "inchi": "", "smiles": "CC1([C@@H]([C@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "89.03861": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04646": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05429": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06997": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04922": "Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "108.96074": "Theoretical m/z 108.960636, Mass diff 0 (0.96 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.06482": "Theoretical m/z 109.06479, Mass diff 0 (0.27 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "115.05427": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "139.05424": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06988": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00758": "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06987": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "181.06477": "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "182.07266": "Theoretical m/z 182.072623, Mass diff 0 (0.2 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.0804": "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "193.07596": "Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl", "219.08066": "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O", "255.0573": "Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO"}, "num_peaks": "39", "compound_name": "trans-Permethrin", "retention_time": null, "retention_index": 2701.9, "precursor_mz": 375.05478, "collision_energy": "70eV", "peaks_json": [[77.0386, 89998.0], [79.05428, 24399.0], [89.03861, 144267.0], [90.04646, 28973.0], [91.05429, 419906.0], [92.05766, 39375.0], [93.06997, 44665.0], [95.04922, 32163.0], [108.96074, 24573.0], [109.06482, 34539.0], [115.05427, 152096.0], [116.0576, 22450.0], [119.06042, 31463.0], [127.03095, 532000.0], [128.06209, 151615.0], [129.02797, 244909.0], [130.0314, 21956.0], [139.05424, 44160.0], [141.06988, 69483.0], [152.06203, 105191.0], [153.06985, 358315.0], [154.07767, 143242.0], [155.08548, 264732.0], [156.08887, 42405.0], [163.00758, 318749.0], [165.00462, 200413.0], [165.06987, 357098.0], [166.07333, 54206.0], [167.00165, 36417.0], [168.05696, 389725.0], [169.06036, 90372.0], [181.06477, 171677.0], [182.07266, 120269.0], [183.0804, 2148120.0], [184.08377, 342251.0], [185.08702, 25043.0], [193.07596, 31093.0], [219.08066, 22534.0], [255.0573, 44634.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H26O3", "inchikey": "ZCVAOQKBXKSDMS-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04641": "Theoretical m/z 78.046398, Mass diff 0 (0.15 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False", "79.05422": "Theoretical m/z 79.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.0855": "Theoretical m/z 83.085524, Mass diff 0 (0.28 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True", "91.05424": "Theoretical m/z 91.054229, Mass diff 0 (0.12 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True", "92.06205": "Theoretical m/z 92.062054, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-4H]+, Rule of HR False", "93.0699": "Theoretical m/z 93.069879, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True", "94.04133": "Theoretical m/z 94.041313, Mass diff 0 (0.18 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085529, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True", "97.1012": "Theoretical m/z 97.101179, Mass diff 0 (0.22 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12+H]+, Rule of HR True", "104.06192": "Theoretical m/z 104.062052, Mass diff 0 (1.27 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-6H]+, Rule of HR False", "105.06988": "Theoretical m/z 105.069877, Mass diff 0 (0.03 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True", "106.07774": "Theoretical m/z 106.077702, Mass diff 0 (0.36 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-4H]+, Rule of HR False", "107.08551": "Theoretical m/z 107.085527, Mass diff 0 (0.16 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True", "108.05694": "Theoretical m/z 108.056967, Mass diff 0 (0.25 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False", "109.10114": "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.04401": "Theoretical m/z 111.044056, Mass diff 0 (0.41 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True", "111.11678": "Theoretical m/z 111.116825, Mass diff 0 (0.4 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True", "116.06206": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "119.08556": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06475": "Theoretical m/z 121.06479, Mass diff 0 (0.33 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.11676": "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.0596": "Theoretical m/z 125.059703, Mass diff 0 (0.83 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True", "128.06195": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "133.06482": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "134.07256": "Theoretical m/z 134.072623, Mass diff 0 (0.47 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-2H]+, Rule of HR False", "135.08032": "Theoretical m/z 135.080448, Mass diff 0 (0.95 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True", "136.08823": "Theoretical m/z 136.088273, Mass diff 0 (0.31 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False", "149.13231": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "153.09084": "Theoretical m/z 153.091001, Mass diff 0 (1.05 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True"}, "num_peaks": "51", "compound_name": "cis-Allethrin", "retention_time": null, "retention_index": 2071.8, "precursor_mz": 285.00964, "collision_energy": "70eV", "peaks_json": [[77.03857, 28189.0], [78.04641, 3627.0], [79.05422, 114084.0], [80.05756, 7447.0], [80.91576, 5079.0], [81.06988, 167646.0], [82.07324, 15296.0], [83.0855, 5395.0], [91.05424, 44509.0], [92.06205, 7027.0], [93.0699, 41981.0], [94.04133, 7185.0], [95.08552, 41118.0], [96.08888, 4779.0], [97.1012, 8812.0], [104.06192, 2446.0], [105.06988, 26241.0], [106.07774, 3017.0], [107.08551, 15735.0], [108.05694, 20025.0], [109.10114, 7918.0], [111.04401, 2981.0], [111.11678, 5504.0], [116.06206, 2359.0], [119.08556, 7810.0], [121.06475, 17662.0], [122.06799, 2713.0], [123.11676, 161507.0], [124.12018, 16329.0], [125.0596, 5034.0], [128.06195, 4120.0], [130.07761, 2114.0], [133.06482, 5107.0], [134.07256, 3275.0], [135.08032, 5794.0], [136.08823, 33292.0], [137.09152, 6315.0], [149.13231, 2844.0], [150.04417, 5103.0], [153.09084, 12718.0], [168.11429, 5728.0], [193.04967, 3075.0], [210.01076, 3623.0], [221.08417, 4618.0], [223.06361, 4912.0], [240.09386, 3075.0], [252.98322, 1767.0], [285.00964, 7726.0], [326.96594, 1685.0], [356.06967, 6731.0], [417.03497, 1843.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H26O3", "inchikey": "ZCVAOQKBXKSDMS-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04639": "Theoretical m/z 78.046398, Mass diff 0 (0.11 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False", "79.05421": "Theoretical m/z 79.054223, Mass diff 0 (0.17 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08545": "Theoretical m/z 83.085524, Mass diff 0 (0.88 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069879, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True", "94.04131": "Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.0855": "Theoretical m/z 95.085529, Mass diff 0 (0.3 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06985": "Theoretical m/z 105.069877, Mass diff 0 (0.25 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True", "107.08549": "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True", "108.05691": "Theoretical m/z 108.056967, Mass diff 0 (0.53 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False", "109.10116": "Theoretical m/z 109.101175, Mass diff 0 (0.13 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.04398": "Theoretical m/z 111.044056, Mass diff 0 (0.68 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True", "111.11684": "Theoretical m/z 111.116825, Mass diff 0 (0.14 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04904": "Theoretical m/z 119.049142, Mass diff 0 (0.86 ppm), SMILES *C1=C(C(=O)CC1*)CC=C, Annotation [C8H10O-3H]+, Rule of HR True", "121.06473": "Theoretical m/z 121.06479, Mass diff 0 (0.5 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.11674": "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.05964": "Theoretical m/z 125.059703, Mass diff 0 (0.51 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True", "133.06473": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.08037": "Theoretical m/z 135.080448, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True", "136.08816": "Theoretical m/z 136.088273, Mass diff 0 (0.83 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False", "139.11165": "Theoretical m/z 139.111738, Mass diff 0 (0.63 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(*)C, Annotation [C9H14O+H]+, Rule of HR True", "153.09082": "Theoretical m/z 153.091001, Mass diff 0 (1.19 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True", "165.06969": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "237.16348": "Theoretical m/z 237.164326, Mass diff 0 (0 ppm), Formula C18H21"}, "num_peaks": "47", "compound_name": "trans-Allethrin", "retention_time": null, "retention_index": 2075.1, "precursor_mz": 301.05789, "collision_energy": "70eV", "peaks_json": [[77.03854, 47154.0], [78.04639, 11001.0], [79.05421, 185043.0], [80.05749, 14070.0], [80.91573, 3163.0], [81.06986, 245694.0], [82.0732, 16380.0], [83.08545, 3569.0], [91.05421, 117345.0], [92.05756, 10904.0], [93.06988, 65191.0], [94.04131, 10420.0], [95.0855, 63316.0], [96.08887, 6089.0], [103.05421, 4124.0], [105.06985, 33523.0], [106.07327, 6329.0], [107.08549, 34703.0], [108.05691, 31851.0], [109.10116, 10746.0], [111.04398, 3585.0], [111.11684, 3119.0], [115.05418, 3425.0], [119.04904, 8690.0], [121.06473, 30147.0], [122.10892, 4851.0], [123.11674, 260756.0], [124.12011, 26556.0], [125.05964, 7241.0], [133.06473, 5951.0], [135.08037, 3383.0], [136.08816, 55709.0], [137.09142, 7685.0], [139.11165, 3724.0], [153.09082, 21039.0], [154.0775, 3701.0], [165.06969, 2825.0], [167.05522, 4493.0], [168.11432, 8785.0], [209.01143, 3741.0], [221.08417, 3143.0], [227.02193, 3590.0], [237.16348, 3050.0], [281.05087, 4505.0], [285.00961, 6199.0], [355.06961, 4563.0], [359.02817, 5503.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-NSHGMRRFSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08553": "Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True", "77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04641": "Theoretical m/z 78.046403, Mass diff 0 (0.09 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05423": "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06203": "Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.0777": "Theoretical m/z 82.077704, Mass diff 0 (0.05 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False", "83.08553": "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.98397": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06205": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06992": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.07774": "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.10124": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "99.11686": "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08553": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04942": "Theoretical m/z 116.049472, Mass diff 0 (0.45 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.0855": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.11676": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "125.01533": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "135.1167": "Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06984": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.10089": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "153.06972": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06033": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "163.00751": "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06975": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.00156": "Theoretical m/z 167.003045, Mass diff 0.001 (0 ppm), Formula C6H9Cl2O", "169.06454": "Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "173.94968": "Theoretical m/z 173.951344, Mass diff 0.001 (0 ppm), Formula C6H2Cl2NO", "174.99385": "Theoretical m/z 174.995067, Mass diff 0.001 (0 ppm), Formula C10H4ClO", "178.0649": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "179.06033": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08066": "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "197.05963": "Theoretical m/z 197.059701, Mass diff 0 (0.36 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "206.05998": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.03224": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "207.10181": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "208.07565": "Theoretical m/z 208.075687, Mass diff 0 (0.18 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "209.08348": "Theoretical m/z 209.083512, Mass diff 0 (0.15 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "221.0843": "Theoretical m/z 221.086381, Mass diff 0.002 (0 ppm), Formula C11H19Cl2", "223.06351": "Theoretical m/z 223.062781, Mass diff 0.001 (3.27 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "225.04283": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "226.04163": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "265.01968": "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O", "281.05102": "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O", "285.00958": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "301.05817": "Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2", "355.06967": "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O"}, "num_peaks": "80", "compound_name": "cis-Cypermethrin_isomer1", "retention_time": null, "retention_index": 2809.3, "precursor_mz": 415.03662, "collision_energy": "70eV", "peaks_json": [[71.08553, 9519.0], [73.0468, 6543.0], [75.02607, 13304.0], [76.03078, 5603.0], [77.03856, 50472.0], [78.04641, 10999.0], [79.05423, 85538.0], [80.06203, 4496.0], [81.0699, 16871.0], [82.0777, 6905.0], [83.08553, 8188.0], [84.98397, 4436.0], [89.03857, 6375.0], [91.05425, 23828.0], [92.06205, 17591.0], [93.06992, 48544.0], [94.07774, 72686.0], [95.08554, 20713.0], [96.08881, 5993.0], [97.10124, 5001.0], [99.11686, 4058.0], [103.05421, 5792.0], [105.06992, 15398.0], [107.08553, 13278.0], [115.05421, 32285.0], [116.04942, 19272.0], [119.0855, 4808.0], [123.11676, 7641.0], [125.01533, 5886.0], [127.03088, 102233.0], [128.062, 22950.0], [129.02791, 11900.0], [135.1167, 7001.0], [140.04935, 5764.0], [141.06984, 35669.0], [142.07774, 5538.0], [145.10089, 7786.0], [147.06545, 12140.0], [151.02405, 6605.0], [152.06197, 36771.0], [153.00331, 6812.0], [153.06972, 33055.0], [155.06033, 4182.0], [163.00751, 51893.0], [164.01082, 5093.0], [165.00455, 23021.0], [165.06975, 6434.0], [167.00156, 7461.0], [169.06454, 26034.0], [170.06796, 4715.0], [172.99597, 39000.0], [173.94968, 5611.0], [174.99385, 20628.0], [178.0649, 12688.0], [179.06033, 5617.0], [180.08066, 33155.0], [181.06467, 392954.0], [182.06804, 43407.0], [192.98001, 5461.0], [194.99583, 4050.0], [197.05963, 14743.0], [198.95419, 3943.0], [206.05998, 27828.0], [207.03224, 23960.0], [207.10181, 17154.0], [208.07565, 23728.0], [209.01155, 12704.0], [209.08348, 70404.0], [210.08675, 12542.0], [214.98561, 4107.0], [221.0843, 5177.0], [223.06351, 6795.0], [225.04283, 4609.0], [226.04163, 5544.0], [265.01968, 5158.0], [266.01938, 4396.0], [281.05102, 7803.0], [285.00958, 40974.0], [301.05817, 4633.0], [355.06967, 4065.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "76.03075": "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06206": "Theoretical m/z 80.062054, Mass diff 0 (0.08 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08549": "Theoretical m/z 83.085529, Mass diff 0 (0.47 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.9839": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "88.03084": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03854": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06207": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06989": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.10115": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "103.05426": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.0699": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "108.96059": "Theoretical m/z 108.960636, Mass diff 0 (0.42 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.1012": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "111.11688": "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15", "114.03378": "Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04945": "Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "125.01535": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "127.14812": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "128.06206": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "139.05418": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06978": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06969": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08546": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00752": "Theoretical m/z 163.007587, Mass diff 0 (0.41 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "168.05722": "Theoretical m/z 168.056967, Mass diff 0 (1.5 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "178.07736": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.05977": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08063": "Theoretical m/z 180.08078, Mass diff 0 (-0.83 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06464": "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08025": "Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "184.0881": "Theoretical m/z 184.088273, Mass diff 0 (0.94 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False", "190.06461": "Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3", "197.05956": "Theoretical m/z 197.059701, Mass diff 0 (0.72 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "206.06014": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.03224": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "207.10194": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "208.03134": "Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO", "227.02203": "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3", "265.0199": "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O", "355.06976": "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O"}, "num_peaks": "72", "compound_name": "trans-Cypermethrin_isomer1", "retention_time": null, "retention_index": 2817.3, "precursor_mz": 402.05316, "collision_energy": "70eV", "peaks_json": [[73.04679, 3509.0], [74.01511, 2261.0], [75.02609, 2869.0], [76.03075, 3016.0], [77.03857, 16047.0], [79.05424, 7453.0], [80.06206, 2388.0], [81.06988, 2519.0], [83.08549, 7231.0], [84.9839, 1955.0], [88.03084, 2517.0], [89.03854, 3574.0], [91.05425, 101230.0], [92.06207, 9216.0], [93.06989, 9131.0], [95.08554, 4709.0], [97.10115, 2066.0], [103.05426, 2120.0], [105.0699, 3128.0], [108.96059, 5691.0], [109.1012, 12494.0], [110.95766, 3904.0], [111.11688, 4360.0], [114.03378, 8329.0], [115.05421, 10458.0], [116.04945, 10456.0], [119.08559, 8639.0], [125.01535, 4442.0], [127.03088, 134997.0], [127.14812, 1974.0], [128.06206, 14550.0], [129.02791, 44678.0], [139.05418, 5345.0], [141.06978, 13197.0], [142.07317, 2650.0], [151.024, 6578.0], [152.06195, 34139.0], [153.00328, 2060.0], [153.06969, 19302.0], [154.07759, 3718.0], [155.08546, 1757.0], [163.00752, 74164.0], [164.01102, 4619.0], [165.00453, 45763.0], [167.00159, 8144.0], [167.05534, 8536.0], [168.05722, 8969.0], [169.03461, 12391.0], [171.01372, 3002.0], [178.07736, 1802.0], [179.05977, 1728.0], [180.08063, 25663.0], [181.06464, 155107.0], [182.06812, 22920.0], [183.08025, 2917.0], [184.0881, 1895.0], [190.06461, 1757.0], [197.05956, 5178.0], [206.06014, 12266.0], [207.03224, 2283.0], [207.10194, 5075.0], [208.03134, 6571.0], [209.01152, 2267.0], [209.08368, 31139.0], [210.08688, 4182.0], [227.02203, 19844.0], [241.09155, 2702.0], [251.85982, 2059.0], [265.0199, 4373.0], [266.01984, 2284.0], [299.06152, 3833.0], [355.06976, 2155.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-NSHGMRRFSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03075": "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.07768": "Theoretical m/z 82.077704, Mass diff 0 (0.29 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False", "88.03082": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06996": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "97.10124": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "108.96067": "Theoretical m/z 108.960636, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.10117": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "111.11683": "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15", "113.03851": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "114.03384": "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.03095": "Theoretical m/z 115.030908, Mass diff 0 (0.37 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True", "116.04947": "Theoretical m/z 116.049472, Mass diff 0 (0.02 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.08545": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.11667": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "131.04927": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "131.08554": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "139.05424": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "153.06978": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0855": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00751": "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "168.05701": "Theoretical m/z 168.056967, Mass diff 0 (0.25 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "178.06509": "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3", "178.96446": "Theoretical m/z 178.96666, Mass diff 0.002 (0 ppm), Formula C6H5Cl2O2", "179.06035": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "180.98021": "Theoretical m/z 180.98231, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O2", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "192.00035": "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16", "196.97522": "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3", "197.05966": "Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "197.97456": "Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO", "198.06744": "Theoretical m/z 198.067526, Mass diff 0 (0.44 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "207.03229": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "207.1019": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "209.08345": "Theoretical m/z 209.083512, Mass diff 0 (0.3 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "222.08366": "Theoretical m/z 222.08163, Mass diff -0.003 (0 ppm), Formula C10H18Cl2N", "223.0634": "Theoretical m/z 223.062781, Mass diff 0.001 (2.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "228.02101": "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO", "248.98839": "Theoretical m/z 248.987395, Mass diff -0.002 (0 ppm), Formula C13H7Cl2O", "250.96756": "Theoretical m/z 250.968853, Mass diff 0.001 (0 ppm), Formula C18Cl", "265.01987": "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O", "281.05106": "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O", "301.05823": "Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2", "302.05862": "Theoretical m/z 302.057855, Mass diff 0.001 (2.53 ppm), SMILES *OC1=CC=CC(=C1)C(C#N)OC(=O)C2C(C=C(*)Cl)C2(C)C, Annotation [C16H16ClNO3-3H]+, Rule of HR True", "341.01758": "Theoretical m/z 341.01361, Mass diff -0.005 (0 ppm), Formula C19H11Cl2O2", "355.06979": "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O", "361.02551": "Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O"}, "num_peaks": "95", "compound_name": "cis-Cypermethrin_isomer2", "retention_time": null, "retention_index": 2831.8, "precursor_mz": 415.03766, "collision_energy": "70eV", "peaks_json": [[75.02606, 2479.0], [76.03075, 5060.0], [77.03857, 30262.0], [79.05425, 9764.0], [79.92562, 2559.0], [80.91579, 3733.0], [81.0699, 2274.0], [82.07768, 2193.0], [88.03082, 4924.0], [89.03859, 7018.0], [91.05426, 40841.0], [92.05766, 8519.0], [93.06996, 7515.0], [97.10124, 3178.0], [98.03635, 2416.0], [108.96067, 5015.0], [109.10117, 10180.0], [110.10908, 2219.0], [110.95767, 3711.0], [111.11683, 3690.0], [113.03851, 2012.0], [114.03384, 7723.0], [115.03095, 4045.0], [116.04947, 10707.0], [118.99786, 1934.0], [119.08545, 10171.0], [120.97701, 5015.0], [123.11667, 2746.0], [127.03088, 116149.0], [128.06203, 15531.0], [129.02792, 39836.0], [130.07767, 2397.0], [131.04927, 5666.0], [131.08554, 6570.0], [133.01347, 3152.0], [135.06244, 1804.0], [139.05424, 5494.0], [142.07771, 3623.0], [146.93837, 1912.0], [149.04478, 6348.0], [153.00304, 2845.0], [153.06978, 29359.0], [155.0855, 7731.0], [156.03806, 2969.0], [163.00751, 67781.0], [164.01086, 4341.0], [165.00459, 47240.0], [166.00784, 2732.0], [167.00146, 5586.0], [168.05701, 9867.0], [171.95164, 3433.0], [178.06509, 5988.0], [178.96446, 2215.0], [179.06035, 4485.0], [180.08069, 22605.0], [180.98021, 2986.0], [181.06468, 170043.0], [182.06808, 3574.0], [191.00093, 6119.0], [192.00035, 3319.0], [193.04985, 2668.0], [194.99602, 3895.0], [196.97522, 2164.0], [197.05966, 14805.0], [197.97456, 2704.0], [198.06744, 4705.0], [207.03229, 40969.0], [207.1019, 12659.0], [208.03154, 12792.0], [209.01154, 9948.0], [209.08345, 26375.0], [210.08666, 2158.0], [211.06046, 6684.0], [222.08366, 2552.0], [223.0634, 4123.0], [228.02101, 3223.0], [248.98839, 2886.0], [250.96756, 3242.0], [265.01987, 2606.0], [266.01932, 2399.0], [281.05106, 13683.0], [282.04999, 6076.0], [295.10315, 2243.0], [301.05823, 1745.0], [302.05862, 3225.0], [341.01758, 4932.0], [355.06979, 3015.0], [356.06943, 2705.0], [361.02551, 1956.0], [415.03766, 2093.0], [415.10611, 2925.0], [416.03723, 1940.0], [418.99466, 1995.0], [429.08844, 5174.0], [489.12549, 1773.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"70.07774": "Theoretical m/z 70.077698, Mass diff 0 (0.59 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10]+, Rule of HR False", "73.0284": "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2", "74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05423": "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06201": "Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06991": "Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "84.09341": "Theoretical m/z 84.093354, Mass diff 0 (0.67 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False", "87.04411": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06204": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06991": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04135": "Theoretical m/z 94.041313, Mass diff 0 (0.39 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "100.05191": "Theoretical m/z 100.051878, Mass diff 0 (0.32 ppm), SMILES *OC(=O)C(*)C(*)(C)C, Annotation [C5H10O2-2H]+, Rule of HR False", "102.04644": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "104.062": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06989": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07782": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.04913": "Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.96064": "Theoretical m/z 108.960636, Mass diff 0 (0.04 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.10128": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "114.03393": "Theoretical m/z 114.033822, Mass diff 0 (0.94 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04948": "Theoretical m/z 116.049472, Mass diff 0 (0.06 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "117.06986": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.05701": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "121.06468": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "127.03089": "Theoretical m/z 127.030908, Mass diff 0 (0.14 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.06482": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.11687": "Theoretical m/z 135.116821, Mass diff 0 (0.36 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "137.13235": "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17", "139.05421": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06982": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.08553": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.10126": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.06552": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "147.11678": "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15", "149.13258": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "153.06984": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0603": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "155.08553": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "161.13261": "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17", "163.00749": "Theoretical m/z 163.007587, Mass diff 0 (0.6 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "163.05417": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "163.14807": "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19", "165.06973": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "168.0571": "Theoretical m/z 168.056967, Mass diff 0 (0.79 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.06461": "Theoretical m/z 169.064792, Mass diff 0 (1.08 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "173.1324": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.14815": "Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19", "179.08539": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "184.0332": "Theoretical m/z 184.029594, Mass diff -0.004 (0 ppm), Formula C6H12Cl2NO", "184.08801": "Theoretical m/z 184.088273, Mass diff 0 (1.43 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False", "193.97964": "Theoretical m/z 193.979752, Mass diff 0 (0 ppm), Formula C12HClN", "195.99545": "Theoretical m/z 195.995402, Mass diff -0.001 (0 ppm), Formula C12H3ClN", "196.9751": "Theoretical m/z 196.977224, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O3", "197.05962": "Theoretical m/z 197.059701, Mass diff 0 (0.41 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "199.0928": "Theoretical m/z 199.088968, Mass diff -0.004 (0 ppm), Formula C11H16ClO", "201.03603": "Theoretical m/z 201.03404, Mass diff -0.003 (0 ppm), Formula C15H5O", "206.05988": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10191": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "208.03139": "Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO", "209.08369": "Theoretical m/z 209.083512, Mass diff 0 (0.85 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "212.98785": "Theoretical m/z 212.987395, Mass diff -0.001 (0 ppm), Formula C10H7Cl2O", "214.98572": "Theoretical m/z 214.989982, Mass diff 0.004 (0 ppm), Formula C12H4ClO2", "225.04286": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "225.07803": "Theoretical m/z 225.078431, Mass diff 0 (1.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2]+, Rule of HR False", "228.021": "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO", "248.98802": "Theoretical m/z 248.987395, Mass diff -0.001 (0 ppm), Formula C13H7Cl2O", "266.01968": "Theoretical m/z 266.024203, Mass diff 0.004 (0 ppm), Formula C18H4NO2", "266.99912": "Theoretical m/z 267.000153, Mass diff 0 (0 ppm), Formula C19H4Cl", "268.97855": "Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO", "271.02768": "Theoretical m/z 271.02926, Mass diff 0.001 (0 ppm), Formula C13H13Cl2O2", "279.07223": "Theoretical m/z 279.070731, Mass diff -0.002 (0 ppm), Formula C16H17Cl2", "281.05112": "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O", "283.03046": "Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl", "285.00964": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "285.07953": "Theoretical m/z 285.081296, Mass diff 0.001 (0 ppm), Formula C15H19Cl2O", "324.98648": "Theoretical m/z 324.98231, Mass diff -0.005 (0 ppm), Formula C18H7Cl2O2", "326.96594": "Theoretical m/z 326.961574, Mass diff -0.005 (0 ppm), Formula C17H5Cl2O3", "327.03546": "Theoretical m/z 327.034345, Mass diff -0.002 (0 ppm), Formula C19H13Cl2O", "342.99686": "Theoretical m/z 342.992875, Mass diff -0.005 (0 ppm), Formula C18H9Cl2O3", "361.02506": "Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O"}, "num_peaks": "141", "compound_name": "trans-Cypermethrin_isomer2", "retention_time": null, "retention_index": 2841.7, "precursor_mz": 415.03699, "collision_energy": "70eV", "peaks_json": [[70.07774, 387.0], [73.0284, 1680.0], [74.01511, 790.0], [75.02606, 2066.0], [76.03075, 830.0], [77.03857, 6113.0], [78.04643, 2696.0], [79.05423, 4449.0], [80.06201, 907.0], [80.91578, 1713.0], [81.06991, 3076.0], [81.92355, 1232.0], [84.09341, 644.0], [87.04411, 2008.0], [89.03859, 1487.0], [91.05426, 28205.0], [92.06204, 2611.0], [93.06991, 3649.0], [94.04135, 3047.0], [95.08554, 4562.0], [96.08891, 1586.0], [100.05191, 378.0], [102.04644, 789.0], [104.062, 1408.0], [105.06989, 4722.0], [106.07782, 885.0], [107.04913, 12008.0], [108.96064, 1208.0], [109.10128, 5701.0], [114.03393, 2279.0], [115.05424, 7598.0], [116.04948, 6013.0], [117.01867, 700.0], [117.06986, 3548.0], [118.07323, 2268.0], [119.08559, 3319.0], [120.05701, 1622.0], [121.06468, 985.0], [126.04633, 954.0], [127.03089, 37317.0], [128.062, 4431.0], [129.02788, 13118.0], [130.07761, 978.0], [131.08556, 1414.0], [133.01355, 810.0], [133.06482, 3957.0], [135.11687, 864.0], [137.0085, 715.0], [137.13235, 1233.0], [138.98779, 429.0], [139.05421, 2414.0], [140.06206, 821.0], [141.06982, 12231.0], [142.07777, 2574.0], [143.08553, 2508.0], [145.10126, 1539.0], [147.06552, 1339.0], [147.11678, 701.0], [149.13258, 730.0], [150.0444, 755.0], [151.02403, 1825.0], [152.06195, 8863.0], [153.06984, 7239.0], [154.07762, 1360.0], [154.98247, 1118.0], [155.0603, 2595.0], [155.08553, 3869.0], [156.09312, 594.0], [157.04588, 15151.0], [161.13261, 771.0], [163.00749, 21020.0], [163.05417, 1652.0], [163.14807, 1346.0], [164.01065, 799.0], [164.94879, 3281.0], [165.00453, 11706.0], [165.06973, 2089.0], [165.16365, 416.0], [167.00172, 2043.0], [168.0571, 4927.0], [169.03462, 9278.0], [169.06461, 9382.0], [171.95175, 1742.0], [173.1324, 479.0], [175.14815, 531.0], [179.08539, 789.0], [180.08069, 6679.0], [181.06468, 35788.0], [182.06798, 5706.0], [184.0332, 3314.0], [184.08801, 3326.0], [191.00099, 1197.0], [192.00058, 453.0], [193.97964, 420.0], [195.99545, 829.0], [196.9751, 3226.0], [197.05962, 5945.0], [198.95433, 3122.0], [199.0928, 6009.0], [201.03603, 450.0], [201.16351, 589.0], [202.07754, 644.0], [206.05988, 6096.0], [207.10191, 1505.0], [208.03139, 1951.0], [209.01154, 747.0], [209.08369, 18868.0], [210.08688, 3123.0], [212.98785, 2222.0], [213.04038, 1102.0], [214.98572, 1209.0], [225.04286, 13505.0], [225.07803, 4373.0], [226.04179, 2950.0], [228.021, 1588.0], [248.98802, 2700.0], [266.01968, 462.0], [266.99912, 1961.0], [267.99829, 1626.0], [268.97855, 2959.0], [271.02768, 687.0], [279.07223, 434.0], [281.05112, 1462.0], [283.03046, 2330.0], [284.02988, 1692.0], [285.00964, 587.0], [285.07953, 1070.0], [286.00906, 475.0], [295.10303, 2431.0], [324.98648, 1980.0], [326.96594, 1368.0], [327.03546, 724.0], [339.03839, 687.0], [342.99686, 985.0], [357.0661, 2511.0], [359.02835, 3686.0], [361.02506, 1599.0], [400.98431, 928.0], [415.03699, 1393.0], [416.10632, 913.0], [491.12134, 551.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-QSFXBCCZSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01516": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04647": "Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "83.08559": "Theoretical m/z 83.085529, Mass diff 0 (0.73 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.98397": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "89.03864": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06998": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.0414": "Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "104.06209": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "107.08559": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.09358": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "108.96073": "Theoretical m/z 108.960636, Mass diff 0 (0.86 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "115.05425": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08551": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.05713": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "125.01531": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "135.0625": "Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F", "139.05424": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "152.06206": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "159.06033": "Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F", "161.13252": "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17", "163.00761": "Theoretical m/z 163.007587, Mass diff 0 (0.14 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "166.07758": "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10", "169.06454": "Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "170.05272": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "171.06052": "Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F", "178.07768": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "183.08054": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "184.0881": "Theoretical m/z 184.089302, Mass diff 0.001 (0 ppm), Formula C10H15ClN", "198.07159": "Theoretical m/z 198.071903, Mass diff 0 (0 ppm), Formula C13H9FN", "199.05534": "Theoretical m/z 199.055368, Mass diff 0 (0.14 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "205.05299": "Theoretical m/z 205.052212, Mass diff 0.001 (3.79 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-4H]+, Rule of HR False", "206.06009": "Theoretical m/z 206.060037, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03238": "Theoretical m/z 207.032629, Mass diff 0 (1.2 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "210.99104": "Theoretical m/z 210.995067, Mass diff 0.003 (0 ppm), Formula C13H4ClO", "215.05035": "Theoretical m/z 215.050287, Mass diff 0 (0.29 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True", "216.05824": "Theoretical m/z 216.058112, Mass diff 0 (0.59 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "223.06384": "Theoretical m/z 223.062781, Mass diff 0.001 (4.75 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "224.05051": "Theoretical m/z 224.051167, Mass diff 0 (0 ppm), Formula C14H7FNO", "226.04163": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.0222": "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO", "227.0398": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO", "285.07965": "Theoretical m/z 285.07956, Mass diff 0 (0.32 ppm), SMILES *C(*)C(=O)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H12FNO3]+, Rule of HR False", "300.06085": "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO"}, "num_peaks": "66", "compound_name": "cis-Cyfluthrin_isomer1", "retention_time": null, "retention_index": 2764.2, "precursor_mz": 401.0545, "collision_energy": "70eV", "peaks_json": [[74.01516, 3085.0], [75.02612, 5837.0], [77.03863, 3309.0], [78.04647, 7019.0], [78.91786, 2764.0], [83.08559, 5681.0], [84.98397, 3372.0], [87.04411, 2496.0], [89.03864, 2790.0], [91.05431, 104071.0], [92.05766, 13388.0], [93.06998, 6598.0], [93.9414, 2724.0], [94.0414, 10717.0], [104.06209, 2446.0], [107.04917, 5222.0], [107.08559, 5580.0], [108.09358, 2718.0], [108.96073, 2148.0], [115.05425, 3744.0], [119.08551, 7665.0], [120.05713, 2961.0], [125.01531, 2376.0], [127.03095, 113874.0], [129.02802, 38935.0], [135.0625, 2059.0], [139.05424, 6908.0], [149.04491, 4342.0], [151.02414, 13757.0], [152.06206, 4237.0], [159.06033, 2846.0], [161.13252, 2200.0], [163.00761, 69958.0], [164.01088, 3431.0], [165.00465, 35079.0], [166.07758, 1999.0], [169.03467, 11647.0], [169.06454, 10267.0], [170.05272, 13845.0], [171.06052, 6825.0], [177.05727, 3428.0], [178.07768, 5743.0], [183.08054, 2972.0], [184.0881, 9243.0], [198.07159, 13404.0], [199.05534, 85192.0], [200.05859, 18126.0], [205.05299, 2987.0], [206.06009, 190039.0], [207.03238, 32947.0], [207.06338, 10910.0], [210.99104, 2988.0], [211.06055, 3391.0], [215.05035, 6742.0], [216.05824, 3291.0], [223.06384, 13436.0], [224.05051, 4861.0], [226.04163, 2447.0], [227.0222, 37560.0], [227.0398, 23460.0], [228.07744, 3209.0], [285.07965, 2812.0], [300.06085, 2408.0], [313.11368, 2626.0], [342.99674, 3076.0], [344.97629, 2326.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-ZAAXVRCTSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08553": "Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True", "75.02609": "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06991": "Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.07772": "Theoretical m/z 82.077704, Mass diff 0 (0.2 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False", "83.08553": "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.98392": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "85.1012": "Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06206": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06994": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08559": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "98.99971": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "105.06991": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04919": "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.96065": "Theoretical m/z 108.960636, Mass diff 0 (0.13 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.0649": "Theoretical m/z 109.06479, Mass diff 0 (1.01 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.06478": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "125.01537": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03091": "Theoretical m/z 127.030908, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "130.06529": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "132.02443": "Theoretical m/z 132.024408, Mass diff 0 (0.17 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True", "133.04472": "Theoretical m/z 133.045353, Mass diff 0 (0 ppm), Formula C9H6F", "134.04019": "Theoretical m/z 134.040058, Mass diff 0 (0.99 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True", "135.06249": "Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F", "139.05418": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "159.06036": "Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F", "163.00754": "Theoretical m/z 163.007587, Mass diff 0 (0.29 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "169.06453": "Theoretical m/z 169.064792, Mass diff 0 (1.55 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "170.05249": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "171.06046": "Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F", "177.05739": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.07767": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.04915": "Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O", "181.06474": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "186.04733": "Theoretical m/z 186.047553, Mass diff 0 (1.2 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False", "187.05502": "Theoretical m/z 187.055378, Mass diff 0 (1.91 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True", "198.07117": "Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2", "199.05527": "Theoretical m/z 199.055368, Mass diff 0 (0.49 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "206.06003": "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03232": "Theoretical m/z 207.032629, Mass diff 0 (1.49 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "210.99075": "Theoretical m/z 210.992875, Mass diff 0.002 (0 ppm), Formula C7H9Cl2O3", "215.05022": "Theoretical m/z 215.050287, Mass diff 0 (0.31 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True", "216.05827": "Theoretical m/z 216.058112, Mass diff 0 (0.73 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "224.05057": "Theoretical m/z 224.047344, Mass diff -0.004 (0 ppm), Formula C14H8O3", "225.04286": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "226.04178": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.02212": "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3", "227.03966": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO", "267.99799": "Theoretical m/z 267.996545, Mass diff -0.002 (0 ppm), Formula C15H4ClFNO", "268.97839": "Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO", "283.03049": "Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl"}, "num_peaks": "77", "compound_name": "trans-Cyfluthrin_isomer1", "retention_time": null, "retention_index": 2779.2, "precursor_mz": 401.05386, "collision_energy": "70eV", "peaks_json": [[71.08553, 5654.0], [75.02609, 9982.0], [77.03858, 23059.0], [79.05425, 13334.0], [81.06991, 6305.0], [82.07772, 2814.0], [83.08553, 4858.0], [84.98392, 3303.0], [85.1012, 8366.0], [89.03859, 2585.0], [91.05428, 148204.0], [92.06206, 12517.0], [93.06994, 12385.0], [94.04137, 3441.0], [95.08559, 9405.0], [98.99971, 2559.0], [105.06991, 5326.0], [107.04919, 4750.0], [108.96065, 8612.0], [109.0649, 18323.0], [110.95779, 7642.0], [115.05418, 2484.0], [119.06031, 13834.0], [120.97719, 3115.0], [121.06478, 8601.0], [125.01537, 7569.0], [127.03091, 192499.0], [128.06203, 24238.0], [129.02795, 61862.0], [130.06529, 3159.0], [132.02443, 10838.0], [133.04472, 14805.0], [134.04019, 4536.0], [135.06249, 2560.0], [139.05418, 9493.0], [151.02405, 19048.0], [153.0034, 5664.0], [159.06036, 14681.0], [163.00754, 103177.0], [164.01076, 6876.0], [165.00456, 64242.0], [166.00794, 3034.0], [167.0016, 11619.0], [167.0553, 7972.0], [169.03462, 11413.0], [169.06453, 11784.0], [170.05249, 25181.0], [171.06046, 10416.0], [172.06799, 2355.0], [177.05739, 9944.0], [178.07767, 2926.0], [179.04915, 16319.0], [181.06474, 3814.0], [186.04733, 4016.0], [187.05502, 6255.0], [198.07117, 17756.0], [199.05527, 155880.0], [200.0585, 19907.0], [206.06003, 234217.0], [207.03232, 29200.0], [207.06331, 36186.0], [209.01152, 2624.0], [210.99075, 4236.0], [211.06047, 4170.0], [215.05022, 16705.0], [216.05827, 4818.0], [224.05057, 6614.0], [225.04286, 2917.0], [226.04178, 39322.0], [227.02212, 35676.0], [227.03966, 30702.0], [228.02115, 7105.0], [228.03928, 6125.0], [229.0015, 2603.0], [267.99799, 3124.0], [268.97839, 5515.0], [283.03049, 5800.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-CVAIRZPRSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08554": "Theoretical m/z 71.085524, Mass diff 0 (0.23 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True", "74.01513": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "76.03078": "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "83.08554": "Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.0934": "Theoretical m/z 84.093354, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False", "85.10123": "Theoretical m/z 85.101179, Mass diff 0 (0.6 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True", "87.04417": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "89.03864": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05429": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06206": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "103.05426": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06214": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "108.96072": "Theoretical m/z 108.960636, Mass diff 0 (0.77 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "111.11694": "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15", "116.0621": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06992": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06479": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.11684": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "127.03093": "Theoretical m/z 127.030908, Mass diff 0 (0.17 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "127.14804": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "130.03131": "Theoretical m/z 130.029289, Mass diff -0.003 (0 ppm), Formula C8H4NO", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.02457": "Theoretical m/z 132.024408, Mass diff 0 (1.23 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True", "134.03998": "Theoretical m/z 134.040058, Mass diff 0 (0.58 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True", "139.05426": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "147.06558": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "147.11685": "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15", "152.06223": "Theoretical m/z 152.06423, Mass diff 0.001 (0 ppm), Formula C6H12ClFN", "154.0777": "Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN", "163.00755": "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06984": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "170.05261": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "177.05737": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.0778": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08537": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.06454": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "183.08037": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "186.04735": "Theoretical m/z 186.047553, Mass diff 0 (1.09 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False", "196.97519": "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3", "197.97458": "Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO", "206.06004": "Theoretical m/z 206.060037, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03236": "Theoretical m/z 207.032629, Mass diff 0 (1.3 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "208.03149": "Theoretical m/z 208.03293, Mass diff 0.001 (0 ppm), Formula C11H8ClFN", "210.99095": "Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3", "216.05847": "Theoretical m/z 216.058112, Mass diff 0 (1.66 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "223.06377": "Theoretical m/z 223.062781, Mass diff 0.001 (4.43 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "226.04187": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.03975": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO", "228.02124": "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO", "265.02002": "Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2", "285.00973": "Theoretical m/z 285.010717, Mass diff 0 (0 ppm), Formula C19H6ClO", "300.06073": "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO", "301.05826": "Theoretical m/z 301.056224, Mass diff -0.003 (0 ppm), Formula C15H16Cl2FO", "327.03558": "Theoretical m/z 327.034936, Mass diff 0.001 (1.97 ppm), SMILES *C1=CC(=CC=C1F)C(OC(=O)C2C(C=C(Cl)Cl)C2(C)C)C(*)(*)*, Annotation [C16H17Cl2FO2-3H]+, Rule of HR True", "341.01788": "Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO", "344.97607": "Theoretical m/z 344.975475, Mass diff -0.001 (0 ppm), Formula C20H3ClFO3", "357.06616": "Theoretical m/z 357.069375, Mass diff 0.003 (0 ppm), Formula C20H15ClFO3", "360.02817": "Theoretical m/z 360.022759, Mass diff -0.006 (0 ppm), Formula C21H8ClFNO2", "399.00568": "Theoretical m/z 398.999103, Mass diff -0.007 (0 ppm), Formula C21H10Cl2FO3"}, "num_peaks": "89", "compound_name": "cis-Cyfluthrin_isomer2", "retention_time": null, "retention_index": 2787.2, "precursor_mz": 431.08688, "collision_energy": "70eV", "peaks_json": [[71.08554, 5063.0], [74.01513, 2124.0], [76.03078, 3487.0], [77.03859, 18424.0], [80.91579, 1602.0], [81.92351, 1652.0], [83.08554, 3725.0], [84.0934, 2952.0], [85.10123, 7668.0], [86.9859, 2126.0], [87.04417, 1379.0], [89.03864, 3124.0], [91.05429, 45029.0], [92.06206, 9763.0], [103.05426, 3072.0], [104.06214, 2947.0], [108.96072, 4580.0], [110.95758, 2118.0], [111.11694, 2527.0], [116.0621, 1543.0], [117.01865, 2833.0], [117.06992, 6488.0], [121.06479, 5745.0], [123.11684, 3375.0], [127.03093, 2731.0], [127.14804, 1357.0], [130.03131, 2195.0], [131.08556, 3803.0], [132.02457, 7497.0], [133.01355, 6658.0], [134.03998, 2315.0], [137.00851, 1382.0], [139.05426, 5191.0], [147.06558, 2892.0], [147.11685, 1742.0], [150.04443, 1386.0], [152.06223, 3001.0], [154.0777, 3245.0], [159.06029, 9955.0], [163.00755, 53522.0], [165.00459, 5013.0], [165.06984, 1787.0], [166.07327, 2836.0], [170.05261, 6118.0], [171.95178, 1675.0], [172.06805, 1854.0], [177.05737, 6502.0], [178.0778, 1583.0], [179.08537, 3084.0], [181.06454, 3396.0], [183.08037, 2770.0], [186.04735, 4300.0], [191.00098, 3315.0], [192.98027, 2439.0], [194.99582, 2261.0], [196.97519, 4601.0], [197.97458, 1456.0], [206.06004, 135483.0], [207.03236, 33009.0], [207.06332, 12799.0], [208.03149, 2114.0], [209.01161, 8003.0], [209.08153, 1624.0], [210.99095, 1813.0], [216.05847, 2887.0], [223.06377, 2988.0], [226.04187, 19959.0], [227.03975, 18340.0], [228.02124, 6616.0], [228.03891, 3488.0], [229.00153, 3673.0], [230.98062, 4905.0], [239.09496, 3860.0], [265.02002, 2442.0], [281.05118, 5993.0], [282.05121, 1573.0], [285.00973, 4035.0], [300.06073, 3752.0], [301.05826, 4161.0], [327.03558, 2535.0], [341.01788, 4116.0], [344.97607, 4369.0], [357.06616, 1962.0], [360.02817, 2440.0], [399.00568, 1941.0], [400.98483, 2213.0], [429.08865, 2862.0], [431.08688, 3223.0], [549.16266, 1672.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.04681": "Theoretical m/z 73.045353, Mass diff -0.002 (0 ppm), Formula C4H6F", "74.01512": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0136": "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08554": "Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.09336": "Theoretical m/z 84.093354, Mass diff 0 (0.07 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False", "95.08555": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "101.0598": "Theoretical m/z 101.059708, Mass diff 0 (0.91 ppm), SMILES COC(=O)CC[CH2+], Annotation [C5H9O2]+, Rule of HR True", "103.05432": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.0621": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06994": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07779": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.09348": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "108.96075": "Theoretical m/z 108.960636, Mass diff 0 (1.05 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.06486": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.11674": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "125.0153": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03092": "Theoretical m/z 127.030908, Mass diff 0 (0.09 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "127.14815": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "128.06201": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "132.02441": "Theoretical m/z 132.024408, Mass diff 0 (0.02 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True", "134.04018": "Theoretical m/z 134.040058, Mass diff 0 (0.91 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True", "146.07256": "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O", "149.13246": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "152.06183": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "153.0697": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "154.07764": "Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN", "159.11673": "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15", "163.00755": "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "170.05254": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "171.01373": "Theoretical m/z 171.014359, Mass diff 0 (0 ppm), Formula C6H10Cl2F", "171.11664": "Theoretical m/z 171.117375, Mass diff 0 (0 ppm), Formula C13H15", "178.07754": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.04921": "Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O", "179.96388": "Theoretical m/z 179.965245, Mass diff 0.001 (0 ppm), Formula C8ClFNO", "187.05524": "Theoretical m/z 187.055378, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True", "192.00015": "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16", "194.09624": "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N", "196.97527": "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3", "198.07138": "Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2", "199.05522": "Theoretical m/z 199.055368, Mass diff 0 (0.74 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "202.07812": "Theoretical m/z 202.078843, Mass diff 0.001 (3.58 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO]+, Rule of HR False", "206.06003": "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.0323": "Theoretical m/z 207.032629, Mass diff 0 (1.59 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "210.01073": "Theoretical m/z 210.011052, Mass diff 0 (0 ppm), Formula C13H5ClN", "210.99097": "Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3", "215.05012": "Theoretical m/z 215.050287, Mass diff 0 (0.77 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True", "216.05846": "Theoretical m/z 216.058112, Mass diff 0 (1.61 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "223.06366": "Theoretical m/z 223.062781, Mass diff 0.001 (3.94 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "226.04182": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "237.07901": "Theoretical m/z 237.081296, Mass diff 0.002 (0 ppm), Formula C11H19Cl2O", "254.96245": "Theoretical m/z 254.963767, Mass diff 0.001 (0 ppm), Formula C17ClO", "265.0199": "Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2", "266.99908": "Theoretical m/z 267.000153, Mass diff 0.001 (0 ppm), Formula C19H4Cl", "267.06885": "Theoretical m/z 267.069012, Mass diff 0 (0.61 ppm), SMILES *C(*)C(*)(*)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H14FNO2-4H]+, Rule of HR False", "283.0304": "Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl", "285.00964": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "300.06079": "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO", "301.05817": "Theoretical m/z 301.056224, Mass diff -0.002 (0 ppm), Formula C15H16Cl2FO", "325.9866": "Theoretical m/z 325.987818, Mass diff 0.001 (0 ppm), Formula C22NO3", "341.01749": "Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO", "345.97592": "Theoretical m/z 345.970724, Mass diff -0.006 (0 ppm), Formula C19H2ClFNO3", "355.06976": "Theoretical m/z 355.066788, Mass diff -0.004 (0 ppm), Formula C18H18Cl2FO2", "361.02591": "Theoretical m/z 361.019838, Mass diff -0.007 (0 ppm), Formula C19H12Cl2FO2", "387.00247": "Theoretical m/z 386.999103, Mass diff -0.004 (0 ppm), Formula C20H10Cl2FO3", "415.03635": "Theoretical m/z 415.030403, Mass diff -0.006 (0 ppm), Formula C22H14Cl2FO3"}, "num_peaks": "104", "compound_name": "trans-Cyfluthrin_Isomer2", "retention_time": null, "retention_index": 2793.6, "precursor_mz": 429.08887, "collision_energy": "70eV", "peaks_json": [[73.04681, 4230.0], [74.01512, 2702.0], [77.0386, 9757.0], [79.05425, 4635.0], [79.92564, 2475.0], [81.0136, 1427.0], [81.0699, 3656.0], [81.92364, 2914.0], [83.08554, 4804.0], [84.09336, 1250.0], [88.95087, 1897.0], [95.08555, 4577.0], [101.0598, 1166.0], [103.05432, 2216.0], [104.0621, 3046.0], [105.06994, 3258.0], [106.07779, 3674.0], [107.04917, 2407.0], [108.09348, 1135.0], [108.96075, 2983.0], [115.05428, 3333.0], [118.07777, 4231.0], [121.06486, 1193.0], [123.11674, 1263.0], [125.0153, 2381.0], [127.03092, 51873.0], [127.14815, 1571.0], [128.06201, 10304.0], [129.02791, 28291.0], [132.02441, 2842.0], [133.01335, 7614.0], [134.04018, 1644.0], [138.98791, 1538.0], [141.16376, 1115.0], [146.07256, 1334.0], [149.04483, 6455.0], [149.13246, 1564.0], [151.02409, 10695.0], [152.06183, 2463.0], [153.00333, 4110.0], [153.0697, 3536.0], [154.07764, 1095.0], [159.11673, 2863.0], [163.00755, 28547.0], [164.01092, 2317.0], [165.00456, 21174.0], [165.06981, 3165.0], [166.07317, 1825.0], [167.00177, 4485.0], [169.03462, 7641.0], [170.05254, 11559.0], [171.01373, 1288.0], [171.11664, 1269.0], [178.07754, 2074.0], [179.04921, 4811.0], [179.96388, 1240.0], [187.05524, 4136.0], [191.00102, 3073.0], [192.00015, 1085.0], [192.98019, 3817.0], [193.04991, 4191.0], [194.09624, 2201.0], [196.97527, 1658.0], [198.07138, 9306.0], [199.05522, 40328.0], [200.05827, 10267.0], [202.07812, 1159.0], [206.06003, 107486.0], [207.0323, 22767.0], [207.06334, 11800.0], [209.01161, 6119.0], [210.01073, 1101.0], [210.99097, 3578.0], [212.05951, 3131.0], [213.05737, 1864.0], [215.05012, 8532.0], [216.05846, 2685.0], [223.06366, 4015.0], [226.04182, 17924.0], [228.03877, 2990.0], [230.98067, 1226.0], [237.07901, 1501.0], [254.96245, 1080.0], [265.0199, 3829.0], [266.99908, 2739.0], [267.06885, 1627.0], [283.0304, 4748.0], [284.02933, 3279.0], [285.00964, 2307.0], [295.10342, 2742.0], [300.06079, 2839.0], [301.05817, 5982.0], [325.9866, 2206.0], [341.01749, 2464.0], [345.97592, 2995.0], [355.06976, 1468.0], [358.06632, 2074.0], [361.02591, 3136.0], [369.12228, 1597.0], [387.00247, 1557.0], [415.03635, 1417.0], [415.10678, 2093.0], [429.08887, 2799.0], [475.07336, 1286.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H2Cl6O2", "inchikey": "WCYYQNSQJHPVMG-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01478": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.0069": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.9629": "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO", "87.02263": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "94.96787": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "96.98356": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "108.98353": "Theoretical m/z 108.983957, Mass diff 0 (3.91 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "110.96266": "Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO", "112.97836": "Theoretical m/z 112.979417, Mass diff 0.001 (0 ppm), Formula C5H2ClO", "130.94437": "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2", "152.90523": "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3", "158.93932": "Theoretical m/z 158.939905, Mass diff 0.001 (3.68 ppm), SMILES OC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2O-3H]+, Rule of HR True", "164.90524": "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3", "176.90517": "Theoretical m/z 176.906015, Mass diff 0.001 (4.78 ppm), SMILES C1=CC(=C(C(=C1)Cl)Cl)Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True", "178.90213": "Theoretical m/z 178.898886, Mass diff -0.004 (0 ppm), Formula C3H3Cl4", "180.8997": "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O", "182.897": "Theoretical m/z 182.8938, Mass diff -0.004 (0 ppm), Formula C2H3Cl4O", "226.92047": "Theoretical m/z 226.922208, Mass diff 0.001 (0 ppm), Formula C10H2Cl3", "254.91538": "Theoretical m/z 254.917123, Mass diff 0.001 (0 ppm), Formula C11H2Cl3O", "296.85803": "Theoretical m/z 296.859913, Mass diff 0.001 (0 ppm), Formula C10H2Cl5", "300.85217": "Theoretical m/z 300.854828, Mass diff 0.002 (0 ppm), Formula C9H2Cl5O", "324.8526": "Theoretical m/z 324.854828, Mass diff 0.002 (0 ppm), Formula C11H2Cl5O", "328.84668": "Theoretical m/z 328.849743, Mass diff 0.003 (0 ppm), Formula C10H2Cl5O2", "356.84149": "Theoretical m/z 356.836591, Mass diff -0.005 (0 ppm), Formula C12H3Cl6", "387.81625": "Theoretical m/z 387.818055, Mass diff 0.002 (4.65 ppm), SMILES O1C3=CC(=C(C=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl, Annotation [C12H2Cl6O2]+, Rule of HR False"}, "num_peaks": "90", "compound_name": "1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2796.5, "precursor_mz": 389.813293457031, "collision_energy": "70eV", "peaks_json": [[74.01478, 89668.0], [83.97583, 57215.0], [84.04407, 61287.0], [85.0069, 79148.0], [85.10082, 81874.0], [86.9629, 93002.0], [87.02263, 90924.0], [94.96787, 72117.0], [95.97564, 50491.0], [96.98356, 189841.0], [98.98054, 57441.0], [107.97566, 67217.0], [108.98353, 103672.0], [110.96266, 102282.0], [112.97836, 130142.0], [117.93658, 138533.0], [119.93368, 118942.0], [129.93658, 105192.0], [130.94437, 230812.0], [131.94292, 369573.0], [132.94136, 141949.0], [141.93649, 252542.0], [143.93344, 192080.0], [152.90523, 78503.0], [154.90216, 90233.0], [158.93932, 91899.0], [159.93765, 106213.0], [162.42618, 93510.0], [163.42454, 158684.0], [164.4232, 100238.0], [164.90524, 118019.0], [166.90224, 130731.0], [176.90517, 54183.0], [178.90213, 59835.0], [180.8997, 64014.0], [182.897, 58406.0], [191.95181, 212255.0], [193.90781, 366167.0], [193.94888, 148605.0], [194.90631, 426773.0], [195.40808, 55591.0], [195.90485, 368299.0], [196.90337, 143223.0], [207.03134, 98706.0], [226.92047, 142530.0], [227.90945, 72832.0], [228.91762, 133160.0], [254.91538, 134552.0], [256.91248, 145751.0], [261.88931, 927194.0], [262.8923, 100961.0], [263.88635, 1183622.0], [264.88962, 127304.0], [265.88342, 555330.0], [266.88648, 64829.0], [267.88052, 119257.0], [289.88437, 80500.0], [291.8812, 99904.0], [296.85803, 159636.0], [298.85492, 257882.0], [300.85217, 154769.0], [317.87851, 104957.0], [319.87567, 133844.0], [321.8912, 72690.0], [324.8526, 1262208.0], [325.85599, 153923.0], [326.84967, 2054361.0], [327.85297, 237626.0], [328.84668, 1287025.0], [329.85025, 155594.0], [330.84366, 418624.0], [332.84097, 62282.0], [352.84738, 398300.0], [353.85516, 72636.0], [354.84448, 631215.0], [355.85208, 124021.0], [356.84149, 422482.0], [357.84967, 84097.0], [358.83838, 136644.0], [387.81625, 2650596.0], [388.81967, 342415.0], [389.81326, 5015280.0], [390.81659, 636734.0], [391.81024, 4034112.0], [392.81351, 528415.0], [393.80704, 1693016.0], [394.81049, 227318.0], [395.80405, 390456.0], [396.80746, 50570.0], [397.80087, 52807.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12HCl7O2", "inchikey": "WCLNVRQZUKYVAI-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.96284": "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO", "94.96786": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "110.96266": "Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO", "118.9445": "Theoretical m/z 118.94553, Mass diff 0 (0 ppm), Formula C4HCl2", "130.94429": "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2", "142.94429": "Theoretical m/z 142.944986, Mass diff 0.001 (4.87 ppm), SMILES C1=CC=C(C(=C1)Cl)Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "146.93893": "Theoretical m/z 146.940445, Mass diff 0.001 (0 ppm), Formula C5HCl2O", "152.90524": "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3", "164.90527": "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3", "180.89972": "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O", "260.88162": "Theoretical m/z 260.883236, Mass diff 0.001 (0 ppm), Formula C10HCl4", "264.87558": "Theoretical m/z 264.87815, Mass diff 0.002 (0 ppm), Formula C9HCl4O", "288.87625": "Theoretical m/z 288.87815, Mass diff 0.001 (0 ppm), Formula C11HCl4O", "292.8703": "Theoretical m/z 292.873065, Mass diff 0.002 (0 ppm), Formula C10HCl4O2", "330.81897": "Theoretical m/z 330.820941, Mass diff 0.001 (0 ppm), Formula C10HCl6", "334.81317": "Theoretical m/z 334.815856, Mass diff 0.002 (0 ppm), Formula C9HCl6O", "358.81348": "Theoretical m/z 358.815856, Mass diff 0.002 (0 ppm), Formula C11HCl6O", "362.80759": "Theoretical m/z 362.81077, Mass diff 0.003 (0 ppm), Formula C10HCl6O2", "390.80246": "Theoretical m/z 390.797619, Mass diff -0.005 (0 ppm), Formula C12H2Cl7", "421.77728": "Theoretical m/z 421.779084, Mass diff 0.002 (4.28 ppm), SMILES O1C3=CC(=C(C(=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl)Cl, Annotation [C12HCl7O2]+, Rule of HR False"}, "num_peaks": "112", "compound_name": "1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2956.7, "precursor_mz": 425.771240234375, "collision_energy": "70eV", "peaks_json": [[70.07742, 55811.0], [83.97584, 124375.0], [84.09301, 63580.0], [85.1008, 44180.0], [86.96284, 89725.0], [94.96786, 112366.0], [95.97572, 124441.0], [96.99341, 54076.0], [107.97562, 255652.0], [109.97269, 74748.0], [110.96266, 76834.0], [112.95611, 46242.0], [117.93664, 177057.0], [118.9445, 93770.0], [119.9336, 120800.0], [120.94147, 64975.0], [129.9366, 113390.0], [130.94429, 136394.0], [131.43893, 45910.0], [131.93356, 81863.0], [132.94145, 98595.0], [141.93649, 326110.0], [142.94429, 121606.0], [143.93353, 207083.0], [144.94148, 68912.0], [146.93893, 50308.0], [147.92473, 178266.0], [148.92325, 361165.0], [149.92183, 178166.0], [150.92041, 57772.0], [152.90524, 99486.0], [154.90221, 105846.0], [155.97501, 73447.0], [164.90527, 102741.0], [166.90224, 99132.0], [175.91954, 62617.0], [176.91806, 187085.0], [177.91649, 78704.0], [178.90205, 89972.0], [178.96372, 100207.0], [179.40636, 83250.0], [180.40497, 172769.0], [180.89972, 91042.0], [181.4035, 141674.0], [182.40202, 65541.0], [182.89693, 55144.0], [189.87094, 43454.0], [192.97932, 44894.0], [207.03137, 179836.0], [210.88806, 211692.0], [211.88673, 511796.0], [212.38829, 61729.0], [212.88522, 451317.0], [213.38704, 59068.0], [213.88376, 292831.0], [214.8824, 81431.0], [225.91263, 283898.0], [227.90978, 255517.0], [229.90692, 83931.0], [260.88162, 139351.0], [261.87067, 47021.0], [262.87857, 158807.0], [264.87558, 90913.0], [288.87625, 138480.0], [290.87338, 178437.0], [292.8703, 87079.0], [295.85001, 696813.0], [296.85355, 75529.0], [297.84705, 1126608.0], [298.85007, 133044.0], [299.84409, 755166.0], [300.84735, 68388.0], [301.84116, 234051.0], [323.84454, 63969.0], [325.84186, 123180.0], [326.8501, 77797.0], [327.8392, 77567.0], [330.81897, 134742.0], [332.81604, 222983.0], [334.81317, 195193.0], [336.80984, 78154.0], [351.84003, 90448.0], [353.83649, 162852.0], [355.8342, 106276.0], [358.81348, 924261.0], [359.8169, 111888.0], [360.81058, 1761950.0], [361.81375, 198494.0], [362.80759, 1409802.0], [363.81067, 159081.0], [364.80456, 630755.0], [365.80817, 68402.0], [366.80151, 139753.0], [386.80829, 208596.0], [387.81595, 107118.0], [388.80539, 412518.0], [389.81335, 180327.0], [390.80246, 338341.0], [391.80994, 151320.0], [392.79974, 152128.0], [393.80707, 67545.0], [421.77728, 1936122.0], [422.78058, 252312.0], [423.77426, 4311631.0], [424.77759, 568034.0], [425.77124, 4126381.0], [426.77435, 534219.0], [427.76782, 2193466.0], [428.77124, 284870.0], [429.7648, 701857.0], [430.76816, 99014.0], [431.76166, 130159.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H12O", "inchikey": "ZFMSMUAANRJZFM-UHFFFAOYSA-N", "inchi": "", "smiles": "COC1=CC=C(C=C1)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01513": "Theoretical m/z 74.015103, Mass diff 0 (0.37 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "76.03078": "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04646": "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "89.03861": "Theoretical m/z 89.038575, Mass diff 0 (0.39 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04645": "Theoretical m/z 90.046401, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05427": "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "102.04646": "Theoretical m/z 102.046398, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False", "103.05427": "Theoretical m/z 103.054223, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-H]+, Rule of HR True", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05426": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06207": "Theoretical m/z 116.062048, Mass diff 0 (0.19 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-2H]+, Rule of HR False", "117.06987": "Theoretical m/z 117.069873, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-H]+, Rule of HR True", "119.08556": "Theoretical m/z 119.085524, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10+H]+, Rule of HR True", "121.06479": "Theoretical m/z 121.064792, Mass diff 0 (0.02 ppm), SMILES *CC1=CC=C(OC)C=C1, Annotation [C8H10O-H]+, Rule of HR True", "131.04919": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "132.05699": "Theoretical m/z 132.056967, Mass diff 0 (0.17 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-2H]+, Rule of HR False", "133.06482": "Theoretical m/z 133.064792, Mass diff 0 (0.21 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-H]+, Rule of HR True", "147.08041": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "148.08815": "Theoretical m/z 148.088273, Mass diff 0 (0.83 ppm), SMILES O(C1=CC=C(C=C1)CC=C)C, Annotation [C10H12O]+, Rule of HR False"}, "num_peaks": "29", "compound_name": "Estragole", "retention_time": null, "retention_index": 1202.2, "precursor_mz": 148.08815, "collision_energy": "70eV", "peaks_json": [[74.01513, 433532.0], [76.03078, 483924.0], [77.0386, 8365457.0], [78.04646, 4692553.0], [79.04168, 3352284.0], [89.03861, 2459164.0], [90.04645, 560604.0], [91.05427, 18015294.0], [92.05762, 1599755.0], [102.04646, 1172900.0], [103.05427, 6749555.0], [104.06206, 1355521.0], [105.06993, 9782420.0], [106.07327, 970145.0], [107.04917, 615623.0], [115.05426, 16783564.0], [116.06207, 5539473.0], [117.06987, 19592694.0], [118.07322, 2317303.0], [119.08556, 2206892.0], [121.06479, 12931898.0], [122.06815, 995290.0], [131.04919, 2400102.0], [132.05699, 1659959.0], [133.06482, 5294918.0], [134.06818, 536167.0], [147.08041, 34163156.0], [148.08815, 30406186.0], [149.09154, 3059958.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O2", "inchikey": "SESFRYSPDFLNCH-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04644": "Theoretical m/z 90.046401, Mass diff 0 (0.44 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False", "91.05422": "Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "95.04915": "Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03348": "Theoretical m/z 105.033489, Mass diff 0 (0.08 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "107.04908": "Theoretical m/z 107.049141, Mass diff 0 (-0.57 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "165.06976": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "166.07762": "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10", "167.08539": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "193.06464": "Theoretical m/z 193.06534, Mass diff 0 (0 ppm), Formula C14H9O", "194.07245": "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O", "212.08305": "Theoretical m/z 212.083176, Mass diff 0 (0.6 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2, Annotation [C14H12O2]+, Rule of HR False"}, "num_peaks": "20", "compound_name": "Benzyl benzoate", "retention_time": null, "retention_index": 1776.6, "precursor_mz": 212.08305, "collision_energy": "70eV", "peaks_json": [[77.03856, 10000285.0], [78.04195, 938126.0], [79.04164, 2090052.0], [89.03857, 2938165.0], [90.04644, 1635453.0], [91.05422, 16525084.0], [92.05756, 922203.0], [95.04915, 419370.0], [105.03348, 32539244.0], [106.0368, 2441540.0], [107.04908, 758367.0], [152.06194, 609541.0], [165.06976, 1762550.0], [166.07762, 724468.0], [167.08539, 6933510.0], [168.08878, 1500957.0], [193.06464, 407508.0], [194.07245, 13609259.0], [195.07578, 1930031.0], [212.08305, 2081700.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H14O2", "inchikey": "NGHOLYJTSCBCGC-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03078": "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04647": "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "95.04915": "Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "102.04642": "Theoretical m/z 102.046401, Mass diff 0 (0.19 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False", "103.05421": "Theoretical m/z 103.054226, Mass diff 0 (0.15 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True", "104.06203": "Theoretical m/z 104.062051, Mass diff 0 (0.2 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False", "105.0335": "Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O", "107.04915": "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06204": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "131.04913": "Theoretical m/z 131.049137, Mass diff 0 (0.05 ppm), SMILES *C(=O)C=CC=1C=CC=CC1, Annotation [C9H8O-H]+, Rule of HR True", "147.04399": "Theoretical m/z 147.044056, Mass diff 0 (0.45 ppm), SMILES *OC(=O)C=CC=1C=CC=CC1, Annotation [C9H8O2-H]+, Rule of HR True", "160.05183": "Theoretical m/z 160.051886, Mass diff 0 (0.35 ppm), SMILES *COC(=O)C=CC=1C=CC=CC1, Annotation [C10H10O2-2H]+, Rule of HR False", "165.06979": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "178.07758": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08543": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "191.0854": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "193.10103": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "203.08542": "Theoretical m/z 203.086075, Mass diff 0 (0 ppm), Formula C16H11", "219.08034": "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O", "238.0988": "Theoretical m/z 238.098832, Mass diff 0 (0.13 ppm), SMILES O=C(OCC=1C=CC=CC1)C=CC=2C=CC=CC2, Annotation [C16H14O2]+, Rule of HR False"}, "num_peaks": "36", "compound_name": "Benzyl cinnamate", "retention_time": null, "retention_index": 2110.2, "precursor_mz": 238.0988, "collision_energy": "70eV", "peaks_json": [[74.0151, 147036.0], [75.02296, 167708.0], [76.03078, 297841.0], [77.03857, 2943062.0], [78.04642, 562842.0], [79.04166, 827043.0], [89.03859, 983624.0], [90.04647, 350018.0], [91.05424, 10131678.0], [92.05758, 839010.0], [95.04915, 431995.0], [102.04642, 1041195.0], [103.05421, 6881438.0], [104.06203, 1560308.0], [105.0335, 515675.0], [107.04915, 170712.0], [115.05421, 4029798.0], [116.06204, 904284.0], [131.04913, 9143830.0], [132.05247, 997663.0], [147.04399, 743450.0], [160.05183, 169554.0], [165.06979, 356040.0], [178.07758, 2609704.0], [179.08543, 931411.0], [180.08878, 119307.0], [191.0854, 1697811.0], [192.09318, 11527729.0], [193.09659, 1621159.0], [193.10103, 6871272.0], [194.10431, 950942.0], [203.08542, 140059.0], [219.08034, 688993.0], [220.08832, 759191.0], [221.09137, 139322.0], [238.0988, 312402.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O3", "inchikey": "ZCTQGTTXIYCGGC-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "121.02838": "Theoretical m/z 121.028408, Mass diff 0 (0.23 ppm), SMILES *C(=O)C=1C=CC=CC1O, Annotation [C7H6O2-H]+, Rule of HR True", "210.06744": "Theoretical m/z 210.067526, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1C(=O)OCC=2C=CC=CC2, Annotation [C14H12O2-2H]+, Rule of HR False", "228.07799": "Theoretical m/z 228.078095, Mass diff 0 (0.46 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2O, Annotation [C14H12O3]+, Rule of HR False"}, "num_peaks": "8", "compound_name": "Benzyl salicylate", "retention_time": null, "retention_index": 1882.4, "precursor_mz": 228.07799, "collision_energy": "70eV", "peaks_json": [[77.03857, 431016.0], [79.04166, 501621.0], [89.03862, 913237.0], [91.05424, 42685428.0], [92.0575, 3918150.0], [121.02838, 991416.0], [210.06744, 947880.0], [228.07799, 1116280.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H16O", "inchikey": "DSSYKIVIOFKYAU-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C2CCC1(C(=O)C2)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0386": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "80.06204": "Theoretical m/z 80.062052, Mass diff 0 (0.15 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-6H]+, Rule of HR False", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08552": "Theoretical m/z 83.085527, Mass diff 0 (0.08 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085527, Mass diff 0 (0.07 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06988": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08556": "Theoretical m/z 107.085525, Mass diff 0 (0.33 ppm), SMILES *CC1CCC(*)(*)C1(C)C, Annotation [C8H16-5H]+, Rule of HR True", "108.09333": "Theoretical m/z 108.09335, Mass diff 0 (0.18 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10117": "Theoretical m/z 109.101175, Mass diff 0 (0.04 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True", "137.09607": "Theoretical m/z 137.096088, Mass diff 0 (0.13 ppm), SMILES *C12C(=O)CC(CC1)C2(C)C, Annotation [C9H14O-H]+, Rule of HR True", "152.11949": "Theoretical m/z 152.119569, Mass diff 0 (0.52 ppm), SMILES O=C1CC2CCC1(C)C2(C)C, Annotation [C10H16O]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Camphor", "retention_time": null, "retention_index": 1156.5, "precursor_mz": 152.11949, "collision_energy": "70eV", "peaks_json": [[77.0386, 1926555.0], [78.03387, 466982.0], [79.04166, 5408103.0], [80.06204, 3028398.0], [81.06988, 15651765.0], [82.07323, 1458468.0], [83.08552, 1332498.0], [91.05426, 3096632.0], [92.05765, 318273.0], [93.06992, 9042472.0], [94.07329, 766166.0], [95.08552, 31268822.0], [96.08886, 2387253.0], [105.06988, 323777.0], [107.08556, 350302.0], [108.09333, 14261850.0], [109.10117, 6993814.0], [110.10899, 1180636.0], [137.09607, 1382040.0], [152.11949, 2934847.0], [153.12285, 328381.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H18O", "inchikey": "WEEGYLXZBRQIMU-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C2CCC(O1)(CC2)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.04917": "Theoretical m/z 71.04969, Mass diff 0 (0 ppm), Formula C4H7O", "77.03862": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08554": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "84.09339": "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06207": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06993": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-3H]+, Rule of HR True", "96.09336": "Theoretical m/z 96.093352, Mass diff 0 (0.09 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-2H]+, Rule of HR False", "97.06484": "Theoretical m/z 97.064789, Mass diff 0 (0.53 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07774": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.08556": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.09336": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "110.07263": "Theoretical m/z 110.072613, Mass diff 0 (0.15 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-4H]+, Rule of HR False", "111.08046": "Theoretical m/z 111.080438, Mass diff 0 (0.2 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-3H]+, Rule of HR True", "121.10119": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "125.09611": "Theoretical m/z 125.096094, Mass diff 0 (0.13 ppm), SMILES *C1CCC(*)(OC1(C)C)C, Annotation [C8H16O-3H]+, Rule of HR True", "139.11172": "Theoretical m/z 139.111744, Mass diff 0 (0.17 ppm), SMILES *C1(OC2(C)CCC1CC2)C, Annotation [C9H16O-H]+, Rule of HR True", "154.13515": "Theoretical m/z 154.135212, Mass diff 0 (0.4 ppm), SMILES *C(OC1(C)CC[CH]CC1)(C)C, Annotation [C10H19O-H]+, Rule of HR True"}, "num_peaks": "33", "compound_name": "Eucalyptol", "retention_time": null, "retention_index": 1037.8, "precursor_mz": 154.13515, "collision_energy": "70eV", "peaks_json": [[70.07324, 365567.0], [71.04917, 1280764.0], [77.03862, 1679679.0], [79.04168, 5654658.0], [80.04501, 735426.0], [81.0699, 8028437.0], [82.07326, 383786.0], [83.08554, 1555164.0], [84.09339, 3649017.0], [91.05428, 2422047.0], [92.06207, 452486.0], [93.06993, 14282294.0], [94.07328, 1776853.0], [95.08556, 2588909.0], [96.09336, 2115295.0], [97.06484, 181761.0], [105.06992, 293375.0], [106.07774, 213256.0], [107.08556, 1504362.0], [108.09336, 4438212.0], [109.09676, 621510.0], [110.07263, 259139.0], [111.08046, 5753359.0], [112.08381, 354631.0], [121.10119, 1493782.0], [125.09611, 4671456.0], [126.09946, 437970.0], [136.1247, 1488295.0], [137.12805, 154333.0], [139.11172, 11739227.0], [140.11508, 1226432.0], [154.13515, 1779026.0], [155.13838, 186376.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H6O2", "inchikey": "ZYGHJZDHTFUPRJ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C2C(=C1)C=CC(=O)O2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01514": "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C=1C=CC=CC1*, Annotation [C6H6-4H]+, Rule of HR False", "86.01514": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "89.0386": "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-3H]+, Rule of HR True", "90.04643": "Theoretical m/z 90.046401, Mass diff 0 (0.33 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-2H]+, Rule of HR False", "92.0257": "Theoretical m/z 92.025664, Mass diff 0 (0.39 ppm), SMILES *OC=1C=CC=CC1*, Annotation [C6H6O-2H]+, Rule of HR False", "118.04131": "Theoretical m/z 118.041319, Mass diff 0 (0.08 ppm), SMILES *OC=1C=CC=CC1C=C*, Annotation [C8H8O-2H]+, Rule of HR False", "146.03621": "Theoretical m/z 146.036225, Mass diff 0 (0.1 ppm), SMILES O=C1OC=2C=CC=CC2C=C1, Annotation [C9H6O2]+, Rule of HR False"}, "num_peaks": "10", "compound_name": "Coumarin", "retention_time": null, "retention_index": 1446.8, "precursor_mz": 146.03621, "collision_energy": "70eV", "peaks_json": [[74.01514, 418610.0], [86.01514, 465083.0], [89.0386, 15246661.0], [90.04643, 10795154.0], [91.0498, 770538.0], [92.0257, 437894.0], [118.04131, 31307230.0], [119.04467, 2651082.0], [146.03621, 18322200.0], [147.03954, 1831139.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H16", "inchikey": "XMGQYMWWDOXHJM-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=CCC(CC1)C(=C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03864": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.0543": "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-5H]+, Rule of HR True", "92.06211": "Theoretical m/z 92.062054, Mass diff 0 (0.61 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-4H]+, Rule of HR False", "93.06995": "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-3H]+, Rule of HR True", "94.07774": "Theoretical m/z 94.077704, Mass diff 0 (0.38 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-2H]+, Rule of HR False", "95.08557": "Theoretical m/z 95.085529, Mass diff 0 (0.43 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-H]+, Rule of HR True", "103.0543": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06997": "Theoretical m/z 105.069879, Mass diff 0 (0.87 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-3H]+, Rule of HR True", "106.07778": "Theoretical m/z 106.077704, Mass diff 0 (0.72 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-2H]+, Rule of HR False", "107.08558": "Theoretical m/z 107.085529, Mass diff 0 (0.48 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-H]+, Rule of HR True", "108.09338": "Theoretical m/z 108.093354, Mass diff 0 (0.24 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12]+, Rule of HR False", "115.05427": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10121": "Theoretical m/z 121.101177, Mass diff 0 (0.27 ppm), SMILES *C1=CCC(C(=C)C)CC1, Annotation [C9H14-H]+, Rule of HR True", "136.1247": "Theoretical m/z 136.12465, Mass diff 0 (0.37 ppm), SMILES C=C(C)C1CC=C(C)CC1, Annotation [C10H16]+, Rule of HR False"}, "num_peaks": "24", "compound_name": "Limonene", "retention_time": null, "retention_index": 1032.9, "precursor_mz": 136.1247, "collision_energy": "70eV", "peaks_json": [[77.03864, 8246790.0], [78.03393, 1764476.0], [79.0417, 18816324.0], [80.04501, 3673388.0], [81.06992, 2135769.0], [83.04918, 311014.0], [89.03862, 295801.0], [91.0543, 17995308.0], [92.06211, 10077935.0], [93.06995, 25567012.0], [94.07774, 13565374.0], [95.08557, 3666852.0], [97.06487, 2255899.0], [103.0543, 713222.0], [105.06997, 3084284.0], [106.07778, 541803.0], [107.08558, 5924092.0], [108.09338, 1115256.0], [111.0805, 678866.0], [115.05427, 507842.0], [119.08559, 537875.0], [121.10121, 6260196.0], [122.10454, 589702.0], [136.1247, 710005.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "JRJBVWJSTHECJK-LUAWRHEFSA-N", "inchi": "", "smiles": "CC1=CCCC(C1/C=C(/C)\\C(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05421": "Theoretical m/z 79.054229, Mass diff 0 (0.24 ppm), SMILES *CCC=C(C)C(*)*, Annotation [C6H12-5H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-5H]+, Rule of HR True", "93.06989": "Theoretical m/z 93.069879, Mass diff 0 (0.12 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-3H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "103.0542": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06989": "Theoretical m/z 105.069877, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(=CC*)C)C, Annotation [C8H14-5H]+, Rule of HR True", "106.0777": "Theoretical m/z 106.077702, Mass diff 0 (0.02 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-4H]+, Rule of HR False", "107.08549": "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-3H]+, Rule of HR True", "109.06477": "Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=CC(*)C(*)(*)C)C(=O)C, Annotation [C7H12O-3H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06982": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.0855": "Theoretical m/z 119.085525, Mass diff 0 (0.21 ppm), SMILES *C(=CC(*)C(=CCC*)C)C, Annotation [C9H16-5H]+, Rule of HR True", "121.10114": "Theoretical m/z 121.101175, Mass diff 0 (0.29 ppm), SMILES *C1=CCCC(C)(C)C1C(*)*, Annotation [C9H16-3H]+, Rule of HR True", "122.07256": "Theoretical m/z 122.072613, Mass diff 0 (0.43 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-4H]+, Rule of HR False", "123.08036": "Theoretical m/z 123.080438, Mass diff 0 (0.63 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-3H]+, Rule of HR True", "131.08553": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.10115": "Theoretical m/z 133.10118, Mass diff 0 (0.23 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-5H]+, Rule of HR True", "134.10899": "Theoretical m/z 134.109005, Mass diff 0 (0.11 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-4H]+, Rule of HR False", "135.08035": "Theoretical m/z 135.080438, Mass diff 0 (0.65 ppm), SMILES *C=C(C)C(*)C=C(C(=O)C)C, Annotation [C9H14O-3H]+, Rule of HR True", "145.10101": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "149.09598": "Theoretical m/z 149.096094, Mass diff 0 (0.76 ppm), SMILES *CC=C(C)C(*)C=C(C(=O)C)C, Annotation [C10H16O-3H]+, Rule of HR True", "163.14796": "Theoretical m/z 163.148121, Mass diff 0 (0.98 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C, Annotation [C12H20-H]+, Rule of HR True", "191.14285": "Theoretical m/z 191.143039, Mass diff 0 (0.99 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True", "206.1664": "Theoretical m/z 206.16652, Mass diff 0 (0.58 ppm), SMILES O=C(C(=CC1C(=CCCC1(C)C)C)C)C, Annotation [C14H22O]+, Rule of HR False"}, "num_peaks": "32", "compound_name": "Isomethyl-alpha-ionone", "retention_time": null, "retention_index": 1479.9, "precursor_mz": 206.1664, "collision_energy": "70eV", "peaks_json": [[77.03857, 3850046.0], [78.03384, 729946.0], [79.05421, 8470674.0], [81.06988, 868735.0], [91.05421, 19043572.0], [92.05756, 1536483.0], [93.06989, 3205402.0], [95.04913, 1839285.0], [103.0542, 810065.0], [105.06989, 8443182.0], [106.0777, 2014082.0], [107.08549, 30161004.0], [108.08884, 2350779.0], [109.06477, 2749734.0], [115.05418, 1704676.0], [117.06982, 1817285.0], [119.0855, 1911833.0], [121.10114, 1447780.0], [122.07256, 721029.0], [123.08036, 8940262.0], [131.08553, 618276.0], [133.10115, 785071.0], [134.10899, 906243.0], [135.08035, 59527064.0], [136.08371, 4431570.0], [145.10101, 598275.0], [149.09598, 2037649.0], [150.10378, 11015068.0], [151.10713, 1217273.0], [163.14796, 1078953.0], [191.14285, 5548008.0], [206.1664, 989715.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "NSSHGPBKKVJJMM-PKNBQFBNSA-N", "inchi": "", "smiles": "CC1=C(C(CCC1)(C)C)/C=C(\\C)/C(=O)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03864": "Theoretical m/z 77.038573, Mass diff 0 (0.87 ppm), SMILES *C(C=C(*)C)=C(*)C, Annotation [C6H10-5H]+, Rule of HR True", "91.0543": "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-5H]+, Rule of HR True", "93.06995": "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-3H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085529, Mass diff 0 (0.33 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-H]+, Rule of HR True", "105.06995": "Theoretical m/z 105.069877, Mass diff 0 (0.7 ppm), SMILES *C(C=C(*)C)=C(C)CC*, Annotation [C8H14-5H]+, Rule of HR True", "107.08557": "Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C1=C(*)C(C)(C)CCC1, Annotation [C8H14-3H]+, Rule of HR True", "109.06485": "Theoretical m/z 109.064792, Mass diff 0 (0.53 ppm), SMILES *C(C=C(*)C(=O)C)=C(*)C, Annotation [C7H10O-H]+, Rule of HR True", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06991": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08557": "Theoretical m/z 119.085525, Mass diff 0 (0.38 ppm), SMILES *C(C=C(*)C)=C(C)CCC*, Annotation [C9H16-5H]+, Rule of HR True", "121.06481": "Theoretical m/z 121.06479, Mass diff 0 (0.16 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.08044": "Theoretical m/z 123.08044, Mass diff 0 (0 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-H]+, Rule of HR True", "131.0856": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.10123": "Theoretical m/z 133.10118, Mass diff 0 (0.37 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C, Annotation [C10H18-5H]+, Rule of HR True", "135.08048": "Theoretical m/z 135.080438, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-3H]+, Rule of HR True", "136.08829": "Theoretical m/z 136.088263, Mass diff 0 (0.2 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-2H]+, Rule of HR False", "137.09613": "Theoretical m/z 137.096088, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-H]+, Rule of HR True", "145.10117": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.11678": "Theoretical m/z 147.11683, Mass diff 0 (0.34 ppm), SMILES *C(*)=CC1=C(C)CCCC1(C)C, Annotation [C11H18-3H]+, Rule of HR True", "149.09608": "Theoretical m/z 149.096094, Mass diff 0 (0.09 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CC*, Annotation [C10H16O-3H]+, Rule of HR True", "161.0961": "Theoretical m/z 161.096099, Mass diff 0 (0.01 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C(=O)C, Annotation [C11H18O-5H]+, Rule of HR True", "163.11172": "Theoretical m/z 163.111749, Mass diff 0 (0.18 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CCC*, Annotation [C11H18O-3H]+, Rule of HR True", "173.1324": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.11171": "Theoretical m/z 175.111749, Mass diff 0 (0.22 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-3H]+, Rule of HR True", "176.11955": "Theoretical m/z 176.119574, Mass diff 0 (0.14 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-2H]+, Rule of HR False", "191.14296": "Theoretical m/z 191.143039, Mass diff 0 (0.42 ppm), SMILES *C(=CC1=C(C)CCCC1(C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True"}, "num_peaks": "31", "compound_name": "delta-Iraldeine", "retention_time": null, "retention_index": 1500.3, "precursor_mz": 205.15871, "collision_energy": "70eV", "peaks_json": [[77.03864, 123835.0], [79.04169, 106416.0], [91.0543, 364610.0], [93.06995, 126107.0], [95.08556, 143747.0], [105.06995, 286002.0], [107.08557, 148811.0], [109.06485, 99709.0], [115.05428, 93536.0], [117.06991, 80321.0], [119.08557, 115312.0], [121.06481, 173327.0], [123.08044, 176860.0], [128.0495, 42038.0], [131.0856, 89075.0], [133.10123, 77309.0], [135.08048, 193165.0], [136.08829, 172110.0], [137.09613, 46582.0], [145.10117, 50225.0], [147.11678, 44906.0], [149.09608, 272842.0], [150.10384, 53626.0], [161.0961, 207088.0], [163.11172, 109517.0], [173.1324, 66078.0], [175.11171, 119212.0], [176.11955, 472533.0], [177.12292, 67456.0], [191.14296, 4151788.0], [192.14627, 540478.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H10O2", "inchikey": "ZMQAAUBTXCXRIC-UHFFFAOYSA-N", "inchi": "", "smiles": "C=CCC1=CC2=C(C=C1)OCO2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01514": "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02299": "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "76.0308": "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "89.0386": "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-3H]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-H]+, Rule of HR True", "95.04919": "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "102.04645": "Theoretical m/z 102.046398, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False", "103.05426": "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-H]+, Rule of HR True", "106.04137": "Theoretical m/z 106.041319, Mass diff 0 (0.48 ppm), SMILES *OC1=CC(=CC=C1*)C*, Annotation [C7H8O-2H]+, Rule of HR False", "115.05426": "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-3H]+, Rule of HR True", "116.06204": "Theoretical m/z 116.062048, Mass diff 0 (0.07 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-2H]+, Rule of HR False", "117.06986": "Theoretical m/z 117.069873, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-H]+, Rule of HR True", "119.04919": "Theoretical m/z 119.049142, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1OC*)C*, Annotation [C8H10O-3H]+, Rule of HR True", "131.04918": "Theoretical m/z 131.049142, Mass diff 0 (0.29 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-3H]+, Rule of HR True", "132.05696": "Theoretical m/z 132.056967, Mass diff 0 (0.05 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-2H]+, Rule of HR False", "134.03615": "Theoretical m/z 134.036231, Mass diff 0 (0.6 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-2H]+, Rule of HR False", "135.04404": "Theoretical m/z 135.044056, Mass diff 0 (0.12 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-H]+, Rule of HR True", "161.05968": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", "162.06741": "Theoretical m/z 162.067536, Mass diff 0 (0.78 ppm), SMILES O1C2=CC=C(C=C2OC1)CC=C, Annotation [C10H10O2]+, Rule of HR False"}, "num_peaks": "28", "compound_name": "Safrole", "retention_time": null, "retention_index": 1296.0, "precursor_mz": 162.06741, "collision_energy": "70eV", "peaks_json": [[74.01514, 526102.0], [75.02299, 308879.0], [76.0308, 989723.0], [77.0386, 9158841.0], [78.04645, 8154514.0], [89.0386, 903145.0], [91.05428, 2724468.0], [92.05759, 409742.0], [95.04919, 934322.0], [102.04645, 2343094.0], [103.05426, 14206886.0], [104.06206, 14034967.0], [105.06993, 3057557.0], [106.04137, 358306.0], [115.05426, 1486698.0], [116.06204, 295222.0], [117.06986, 283841.0], [119.04919, 735005.0], [122.06817, 322976.0], [131.04918, 20943296.0], [132.05696, 11329593.0], [133.06035, 1845920.0], [134.03615, 433967.0], [135.04404, 9596707.0], [136.04739, 664289.0], [161.05968, 9970785.0], [162.06741, 28190808.0], [163.07077, 3067274.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "MIZGSAALSYARKU-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"70.07769": "Theoretical m/z 70.077704, Mass diff 0 (0.2 ppm), SMILES CCC(C)C, Annotation [C5H12-2H]+, Rule of HR False", "77.03856": "Theoretical m/z 77.038579, Mass diff 0 (0.24 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True", "78.04641": "Theoretical m/z 78.046404, Mass diff 0 (0.08 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-6H]+, Rule of HR False", "79.05422": "Theoretical m/z 79.054229, Mass diff 0 (0.11 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-5H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08551": "Theoretical m/z 83.085529, Mass diff 0 (0.23 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.09337": "Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12]+, Rule of HR False", "85.10115": "Theoretical m/z 85.101179, Mass diff 0 (0.34 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12+H]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054227, Mass diff 0 (0.18 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-7H]+, Rule of HR True", "92.06203": "Theoretical m/z 92.062052, Mass diff 0 (0.24 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.06989": "Theoretical m/z 93.069877, Mass diff 0 (0.14 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04132": "Theoretical m/z 94.041313, Mass diff 0 (0.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "95.08551": "Theoretical m/z 95.085525, Mass diff 0 (0.15 ppm), SMILES CC(C)CC(C)C, Annotation [C7H16-5H]+, Rule of HR True", "103.05418": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06202": "Theoretical m/z 104.06205, Mass diff 0 (0.28 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-8H]+, Rule of HR False", "105.06986": "Theoretical m/z 105.069875, Mass diff 0 (0.14 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-7H]+, Rule of HR True", "107.08548": "Theoretical m/z 107.085525, Mass diff 0 (0.42 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-5H]+, Rule of HR True", "109.10114": "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06197": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08548": "Theoretical m/z 119.085525, Mass diff 0 (0.37 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-5H]+, Rule of HR True", "121.06472": "Theoretical m/z 121.06479, Mass diff 0 (0.58 ppm), SMILES O=C1C=C(CC)CCC1, Annotation [C8H12O-3H]+, Rule of HR True", "121.10109": "Theoretical m/z 121.101175, Mass diff 0 (0.7 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-3H]+, Rule of HR True", "123.11676": "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-H]+, Rule of HR True", "128.06195": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06979": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08548": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.1011": "Theoretical m/z 133.10118, Mass diff 0 (0.6 ppm), SMILES C1=C(C)C(C)(C)CC1(C)C, Annotation [C10H18-5H]+, Rule of HR True", "135.08037": "Theoretical m/z 135.080438, Mass diff 0 (0.5 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-3H]+, Rule of HR True", "136.0881": "Theoretical m/z 136.088263, Mass diff 0 (1.2 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-2H]+, Rule of HR False", "143.08545": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.10106": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.08032": "Theoretical m/z 147.080443, Mass diff 0 (0.84 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-5H]+, Rule of HR True", "147.11671": "Theoretical m/z 147.11682, Mass diff 0 (0.75 ppm), SMILES C1=C(CC)C(C)(C)CC1(C)C, Annotation [C11H20-5H]+, Rule of HR True", "149.09595": "Theoretical m/z 149.096094, Mass diff 0 (0.96 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-3H]+, Rule of HR True", "158.10886": "Theoretical m/z 158.10955, Mass diff 0 (0 ppm), Formula C12H14", "159.11668": "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15", "161.09596": "Theoretical m/z 161.096099, Mass diff 0 (0.86 ppm), SMILES O=CC1=C(C)C(C)(C)CC1(C)C, Annotation [C11H18O-5H]+, Rule of HR True", "163.11159": "Theoretical m/z 163.111749, Mass diff 0 (0.97 ppm), SMILES O=C1C=C(CCC1)C(C)(C)CC, Annotation [C11H18O-3H]+, Rule of HR True", "165.06966": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "173.13232": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.11157": "Theoretical m/z 175.111749, Mass diff 0 (1.02 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)CC2C, Annotation [C12H18O-3H]+, Rule of HR True", "176.11932": "Theoretical m/z 176.119564, Mass diff 0 (1.39 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-4H]+, Rule of HR False", "177.12717": "Theoretical m/z 177.127389, Mass diff 0 (1.24 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-3H]+, Rule of HR True", "188.15579": "Theoretical m/z 188.156501, Mass diff 0 (0 ppm), Formula C14H20", "191.14282": "Theoretical m/z 191.143045, Mass diff 0 (1.18 ppm), SMILES O=CC1=C(CC)C(C)(C)C(C)C1(C)C, Annotation [C13H22O-3H]+, Rule of HR True", "206.16634": "Theoretical m/z 206.16652, Mass diff 0 (0.87 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)C(C)C2(C)C, Annotation [C14H22O]+, Rule of HR False"}, "num_peaks": "65", "compound_name": "Cashmeran", "retention_time": null, "retention_index": 1493.7, "precursor_mz": 206.16634, "collision_energy": "70eV", "peaks_json": [[70.07769, 170150.0], [77.03856, 1814540.0], [78.04641, 413217.0], [79.05422, 2463108.0], [80.05756, 249871.0], [81.06988, 663347.0], [83.08551, 238097.0], [84.09337, 225824.0], [85.10115, 161900.0], [91.05421, 7705850.0], [92.06203, 1968605.0], [93.06989, 2507284.0], [94.04132, 326314.0], [95.04913, 199492.0], [95.08551, 937654.0], [103.05418, 669563.0], [104.06202, 179308.0], [105.06986, 3613553.0], [106.0732, 378333.0], [107.08548, 6483648.0], [108.08884, 651942.0], [109.10114, 393313.0], [115.05418, 1158181.0], [116.06197, 294714.0], [117.06979, 1187358.0], [118.07759, 164341.0], [119.08548, 3174180.0], [120.08889, 528152.0], [121.06472, 409900.0], [121.10109, 6190964.0], [122.10445, 722073.0], [123.11676, 721114.0], [128.06195, 428537.0], [129.06979, 475669.0], [131.08548, 1541663.0], [132.08893, 221793.0], [133.1011, 2382331.0], [134.1044, 390642.0], [135.08037, 4377674.0], [136.0881, 605487.0], [143.08545, 340766.0], [145.10106, 1379968.0], [146.10443, 204896.0], [147.08032, 610711.0], [147.11671, 1546571.0], [148.12001, 258105.0], [149.09595, 2865356.0], [150.09921, 564037.0], [158.10886, 369370.0], [159.11668, 452141.0], [161.09596, 778786.0], [163.11159, 11112222.0], [164.11935, 2366166.0], [165.06966, 168622.0], [173.13232, 3378604.0], [174.13567, 474777.0], [175.11157, 288224.0], [176.11932, 621004.0], [177.12717, 1444692.0], [178.13046, 248007.0], [188.15579, 251143.0], [191.14282, 15899966.0], [192.14613, 2258648.0], [206.16634, 8855552.0], [207.16969, 1397502.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H24O", "inchikey": "IKTHMQYJOWTSJO-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03825": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "89.0382": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "105.06944": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.0537": "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7", "116.06147": "Theoretical m/z 116.0626, Mass diff 0.001 (0 ppm), Formula C9H8", "117.06932": "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9", "127.05358": "Theoretical m/z 127.054775, Mass diff 0.001 (0 ppm), Formula C10H7", "128.06143": "Theoretical m/z 128.062044, Mass diff 0.001 (4.8 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False", "129.06923": "Theoretical m/z 129.069869, Mass diff 0.001 (4.95 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True", "131.08493": "Theoretical m/z 131.085519, Mass diff 0.001 (4.49 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True", "139.05356": "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7", "141.06921": "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9", "143.08485": "Theoretical m/z 143.085519, Mass diff 0.001 (4.68 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-3H]+, Rule of HR True", "145.10048": "Theoretical m/z 145.101169, Mass diff 0.001 (4.75 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-H]+, Rule of HR True", "153.06911": "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9", "155.08473": "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11", "165.06906": "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9", "169.10028": "Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13", "171.11597": "Theoretical m/z 171.11682, Mass diff 0.001 (4.97 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)C)C(C)C, Annotation [C13H20-5H]+, Rule of HR True", "183.07951": "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O", "229.15759": "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C, Annotation [C16H22O-H]+, Rule of HR True", "244.181": "Theoretical m/z 244.18216, Mass diff 0.001 (4.75 ppm), SMILES O=C(C=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C)C, Annotation [C17H24O]+, Rule of HR False"}, "num_peaks": "42", "compound_name": "Celestolide", "retention_time": null, "retention_index": 1696.1, "precursor_mz": 244.181, "collision_energy": "70eV", "peaks_json": [[77.03825, 487857.0], [89.0382, 408829.0], [92.04346, 2593039.0], [93.05132, 721312.0], [105.06944, 463424.0], [115.0537, 2575111.0], [116.06147, 573321.0], [117.06932, 422612.0], [127.05358, 424168.0], [128.06143, 4033858.0], [129.06923, 2929392.0], [130.0771, 715921.0], [131.08493, 4207516.0], [132.08827, 369849.0], [139.05356, 404717.0], [141.06921, 2785824.0], [142.07701, 941978.0], [143.08485, 1608290.0], [145.10048, 1209648.0], [152.06128, 963460.0], [153.06911, 1078484.0], [154.07686, 546139.0], [155.08473, 1824512.0], [156.09254, 1000989.0], [157.10036, 733773.0], [159.11603, 558837.0], [165.06906, 672748.0], [169.10028, 444928.0], [171.11597, 1266821.0], [173.09522, 14969032.0], [174.09854, 1937450.0], [183.07951, 456970.0], [185.09515, 1292289.0], [186.09839, 403025.0], [187.14717, 1664976.0], [188.1185, 500689.0], [201.12636, 703110.0], [229.15759, 32605792.0], [230.16087, 5736290.0], [231.16425, 465113.0], [244.181, 14749756.0], [245.1843, 2726308.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H24O", "inchikey": "VDBHOHJWUDKDRW-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03824": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "85.1008": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "105.06943": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05372": "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7", "117.06934": "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9", "128.06145": "Theoretical m/z 128.062044, Mass diff 0.001 (4.64 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-6H]+, Rule of HR False", "129.06924": "Theoretical m/z 129.069869, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-5H]+, Rule of HR True", "131.08496": "Theoretical m/z 131.085519, Mass diff 0.001 (4.27 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-3H]+, Rule of HR True", "141.0692": "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9", "143.08487": "Theoretical m/z 143.086075, Mass diff 0.001 (0 ppm), Formula C11H11", "145.10046": "Theoretical m/z 145.101725, Mass diff 0.001 (0 ppm), Formula C11H13", "153.06911": "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9", "155.08473": "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11", "165.06908": "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9", "169.10034": "Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13", "173.09523": "Theoretical m/z 173.096094, Mass diff 0.001 (4.99 ppm), SMILES O=C(C1=CC=C(C=C1C)C(C)C)C, Annotation [C12H16O-3H]+, Rule of HR True", "183.07959": "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O", "185.13156": "Theoretical m/z 185.13247, Mass diff 0.001 (4.92 ppm), SMILES C1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C14H20-3H]+, Rule of HR True", "213.12642": "Theoretical m/z 213.127389, Mass diff 0.001 (4.55 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C15H20O-3H]+, Rule of HR True", "229.15759": "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C, Annotation [C16H22O-H]+, Rule of HR True", "244.18102": "Theoretical m/z 244.18216, Mass diff 0.001 (4.67 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C)C, Annotation [C17H24O]+, Rule of HR False"}, "num_peaks": "40", "compound_name": "Phantolide", "retention_time": null, "retention_index": 1737.4, "precursor_mz": 244.18102, "collision_energy": "70eV", "peaks_json": [[77.03824, 493780.0], [85.1008, 485174.0], [105.06943, 427565.0], [115.05372, 2553329.0], [116.05708, 461186.0], [117.06934, 467016.0], [128.06145, 3449773.0], [129.06924, 2017716.0], [130.07712, 442873.0], [131.08496, 2028725.0], [141.0692, 4002902.0], [142.07703, 2241288.0], [143.08487, 1778939.0], [145.10046, 4907542.0], [146.10382, 537103.0], [152.06128, 1044922.0], [153.06911, 1659380.0], [154.0769, 746722.0], [155.08473, 2249678.0], [156.09254, 2443185.0], [157.10037, 1574717.0], [159.11601, 942428.0], [165.06908, 507713.0], [169.10034, 646589.0], [170.10811, 1173260.0], [171.11592, 2856790.0], [172.11928, 467540.0], [173.09523, 2638499.0], [183.07959, 466453.0], [185.13156, 2708116.0], [186.13939, 1443984.0], [187.14716, 7484051.0], [188.1505, 1086975.0], [199.1107, 577317.0], [213.12642, 599437.0], [229.15759, 41551280.0], [230.16087, 7240607.0], [231.16425, 575325.0], [244.18102, 5408562.0], [245.18433, 1000284.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H28N2O3", "inchikey": "NWUWYYSKZYIQAE-WMCAAGNKSA-N", "inchi": "", "smiles": "CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.08071": "Theoretical m/z 72.080772, Mass diff 0 (-0.87 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04637": "Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "91.0542": "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True", "98.05999": "Theoretical m/z 98.060037, Mass diff 0 (0.48 ppm), SMILES O=C(N)CC(C)C, Annotation [C5H11NO-3H]+, Rule of HR True", "102.04639": "Theoretical m/z 102.046398, Mass diff 0 (0.08 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-4H]+, Rule of HR False", "103.05418": "Theoretical m/z 103.054223, Mass diff 0 (0.42 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-3H]+, Rule of HR True", "104.062": "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-2H]+, Rule of HR False", "105.06986": "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-H]+, Rule of HR True", "114.12772": "Theoretical m/z 114.128275, Mass diff 0 (0 ppm), Formula C7H16N", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "115.08656": "Theoretical m/z 115.086589, Mass diff 0 (0.26 ppm), SMILES O=C(N)C(N)C(C)C, Annotation [C5H12N2O-H]+, Rule of HR True", "116.07054": "Theoretical m/z 116.070606, Mass diff 0 (0.57 ppm), SMILES O=C(OC(C)C)NC, Annotation [C5H11NO2-H]+, Rule of HR True", "117.06978": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08544": "Theoretical m/z 119.085529, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1C)CC, Annotation [C9H12-H]+, Rule of HR True", "120.08067": "Theoretical m/z 120.080776, Mass diff 0 (0.88 ppm), SMILES NCC1=CC=C(C=C1)C, Annotation [C8H11N-H]+, Rule of HR True", "133.0885": "Theoretical m/z 133.088599, Mass diff 0 (0.74 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-2H]+, Rule of HR False", "134.09628": "Theoretical m/z 134.096424, Mass diff 0 (1.07 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-H]+, Rule of HR True", "143.08145": "Theoretical m/z 143.081501, Mass diff 0 (0.35 ppm), SMILES O=CNC(C(=O)N)C(C)C, Annotation [C6H12N2O2-H]+, Rule of HR True", "144.06541": "Theoretical m/z 144.065525, Mass diff 0 (0.8 ppm), SMILES O=CCNC(=O)OC(C)C, Annotation [C6H11NO3-H]+, Rule of HR True", "146.05992": "Theoretical m/z 146.060037, Mass diff 0 (0.8 ppm), SMILES O=CNCC1=CC=C(C=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True", "158.11748": "Theoretical m/z 158.117557, Mass diff 0 (0.49 ppm), SMILES O=C(OC(C)C)NCC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True", "160.07556": "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO", "174.09129": "Theoretical m/z 174.091333, Mass diff 0 (0.25 ppm), SMILES O=C(NC(C1=CC=C(C=C1)C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True", "202.12248": "Theoretical m/z 202.122644, Mass diff 0 (0.81 ppm), SMILES O=C(NCC1=CC=C(C=C1)C)CC(C)C, Annotation [C13H19NO-3H]+, Rule of HR True"}, "num_peaks": "32", "compound_name": "Iprovalicarb isomer 2", "retention_time": null, "retention_index": 2205.1, "precursor_mz": 320.98029, "collision_energy": "70eV", "peaks_json": [[72.08071, 11868869.0], [77.03853, 1384129.0], [78.04637, 624744.0], [91.0542, 11784661.0], [92.05756, 1162426.0], [93.06988, 2126123.0], [98.05999, 22769174.0], [99.06335, 1399915.0], [102.04639, 635115.0], [103.05418, 957635.0], [104.062, 932450.0], [105.06986, 634005.0], [114.12772, 1442795.0], [115.05423, 4802169.0], [115.08656, 682317.0], [116.07054, 51045976.0], [117.06978, 12261972.0], [118.065, 4640996.0], [119.08544, 27047296.0], [120.08067, 7064958.0], [133.0885, 693784.0], [134.09628, 52546120.0], [135.09959, 5411112.0], [143.08145, 1350994.0], [144.06541, 815234.0], [146.05992, 2377373.0], [158.11748, 5129462.0], [159.12079, 704241.0], [160.07556, 715896.0], [174.09129, 1568845.0], [202.12248, 1563146.0], [217.14607, 609247.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H13NO2", "inchikey": "VXPLXMJHHKHSOA-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)OC(=O)NC1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "91.04164": "Theoretical m/z 91.041647, Mass diff 0 (0.08 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "92.04947": "Theoretical m/z 92.049472, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True", "93.05727": "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "118.06502": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "120.08067": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "179.09396": "Theoretical m/z 179.094086, Mass diff 0 (0.71 ppm), SMILES O=C(OC(C)C)NC1=CC=CC=C1, Annotation [C10H13NO2]+, Rule of HR False"}, "num_peaks": "14", "compound_name": "Propham", "retention_time": null, "retention_index": 1428.8, "precursor_mz": 179.09396, "collision_energy": "70eV", "peaks_json": [[77.03853, 3191042.0], [91.04164, 3699709.0], [92.04947, 7294446.0], [93.05727, 74019688.0], [94.06057, 5254457.0], [103.05417, 871798.0], [118.06502, 1548241.0], [119.03653, 2632696.0], [120.08067, 20807214.0], [121.08402, 1775723.0], [137.04703, 45162664.0], [138.05034, 3788916.0], [179.09396, 20385250.0], [180.09726, 2280362.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO3", "inchikey": "ISRUGXGCCGIOQO-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)OC1=CC=CC=C1OC(=O)NC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"81.03347": "Theoretical m/z 81.03404, Mass diff 0 (0 ppm), Formula C5H5O", "109.0285": "Theoretical m/z 109.028408, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2-H]+, Rule of HR True", "110.03617": "Theoretical m/z 110.036233, Mass diff 0 (0.57 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2]+, Rule of HR False", "137.02325": "Theoretical m/z 137.023319, Mass diff 0 (0.5 ppm), SMILES O=COC1=CC=CC=C1(O), Annotation [C7H6O3-H]+, Rule of HR True", "152.08307": "Theoretical m/z 152.083176, Mass diff 0 (0.7 ppm), SMILES OC1=CC=CC=C1(OC(C)C), Annotation [C9H12O2]+, Rule of HR False"}, "num_peaks": "7", "compound_name": "Propoxur", "retention_time": null, "retention_index": 1588.6, "precursor_mz": 166.07762, "collision_energy": "70eV", "peaks_json": [[81.03347, 8632450.0], [82.04128, 6604554.0], [109.0285, 3433710.0], [110.03617, 159188736.0], [111.03939, 10433191.0], [137.02325, 2063426.0], [152.08307, 18518418.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H18ClN3O4", "inchikey": "HZRSNVGNWUDEFX-UHFFFAOYSA-N", "inchi": "", "smiles": "COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.02292": "Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04639": "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "104.04942": "Theoretical m/z 104.049478, Mass diff 0 (0.56 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "110.99956": "Theoretical m/z 110.999607, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True", "132.0443": "Theoretical m/z 132.044397, Mass diff 0 (0.73 ppm), SMILES N=COCC=1C=CC=CC=1, Annotation [C8H9NO-3H]+, Rule of HR True", "139.00566": "Theoretical m/z 139.005746, Mass diff 0 (0.62 ppm), SMILES NNC1=CC=C(C=C1)Cl, Annotation [C6H7ClN2-3H]+, Rule of HR True", "164.0705": "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES O=C(OC)NC1=CC=CC=C1C, Annotation [C9H11NO2-H]+, Rule of HR True", "179.01315": "Theoretical m/z 179.013241, Mass diff 0 (0.51 ppm), SMILES OCC=CNC1=CC=C(C=C1)Cl, Annotation [C9H10ClNO-4H]+, Rule of HR False", "193.01633": "Theoretical m/z 193.016315, Mass diff 0 (0.08 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O-H]+, Rule of HR True", "194.02409": "Theoretical m/z 194.02414, Mass diff 0 (0.26 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O]+, Rule of HR False", "283.06314": "Theoretical m/z 283.063282, Mass diff 0 (0.5 ppm), SMILES N2=C(OCC=1C=CC=CC=1)C=CN2C3=CC=C(C=C3)Cl, Annotation [C16H13ClN2O-H]+, Rule of HR True", "325.06119": "Theoretical m/z 325.061255, Mass diff 0 (0.2 ppm), SMILES O=CNC1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl, Annotation [C17H14ClN3O2-2H]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyraclostrobin", "retention_time": null, "retention_index": 2964.2, "precursor_mz": 387.39896, "collision_energy": "70eV", "peaks_json": [[75.02292, 1941698.0], [77.03854, 4987618.0], [78.04639, 2294508.0], [104.04942, 8688712.0], [110.99956, 2409817.0], [132.0443, 121840808.0], [133.04761, 10962368.0], [139.00566, 4016833.0], [141.0027, 1310691.0], [164.0705, 29023748.0], [165.07382, 2566806.0], [179.01315, 2678780.0], [193.01633, 1553056.0], [194.02409, 2333844.0], [283.06314, 3281990.0], [325.06119, 2427058.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16ClNOS", "inchikey": "QHTQREMOGMZHJV-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.04432": "Theoretical m/z 72.044388, Mass diff 0 (-0.94 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True", "75.0229": "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "89.03851": "Theoretical m/z 89.038575, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True", "90.04636": "Theoretical m/z 90.046401, Mass diff 0 (0.45 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False", "98.9996": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "100.0756": "Theoretical m/z 100.075687, Mass diff 0 (0.87 ppm), SMILES O=CN(CC)CC, Annotation [C5H11NO-H]+, Rule of HR True", "118.03201": "Theoretical m/z 118.032108, Mass diff 0 (0.83 ppm), SMILES O=C(N(C)CC)S, Annotation [C4H9NOS-H]+, Rule of HR True", "121.01055": "Theoretical m/z 121.010644, Mass diff 0 (0.78 ppm), SMILES C1=CC=C(C=C1)CS, Annotation [C7H8S-3H]+, Rule of HR True", "125.01517": "Theoretical m/z 125.015255, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True", "128.10683": "Theoretical m/z 128.107539, Mass diff 0 (0 ppm), Formula C7H14NO", "132.04765": "Theoretical m/z 132.047763, Mass diff 0 (0.86 ppm), SMILES O=C(N(CC)CC)S, Annotation [C5H11NOS-H]+, Rule of HR True", "154.97153": "Theoretical m/z 154.972224, Mass diff 0 (0 ppm), Formula C7H4ClS", "156.98723": "Theoretical m/z 156.987323, Mass diff 0 (0.6 ppm), SMILES C=1C=C(C=CC=1CS)Cl, Annotation [C7H7ClS-H]+, Rule of HR True", "224.08353": "Theoretical m/z 224.084217, Mass diff 0 (0 ppm), Formula C12H15ClNO", "257.06329": "Theoretical m/z 257.063569, Mass diff 0 (1.08 ppm), SMILES O=C(N(CC)CC)SCC1=CC=C(C=C1)Cl, Annotation [C12H16ClNOS]+, Rule of HR False"}, "num_peaks": "27", "compound_name": "Thiobencarb", "retention_time": null, "retention_index": 1957.0, "precursor_mz": 257.06329, "collision_energy": "70eV", "peaks_json": [[72.04432, 73205752.0], [73.04769, 3413076.0], [75.0229, 1266409.0], [77.03851, 1672189.0], [89.03851, 19931046.0], [90.04636, 3807648.0], [98.9996, 5474148.0], [100.0756, 123469712.0], [100.99657, 1714767.0], [101.07893, 6874236.0], [118.03201, 6661496.0], [119.03987, 3721500.0], [121.01055, 2928270.0], [125.01517, 52294492.0], [126.01849, 3946427.0], [127.01216, 16472240.0], [128.01553, 1312243.0], [128.10683, 1240688.0], [132.04765, 10170105.0], [154.97153, 2821956.0], [156.98723, 2067905.0], [224.08353, 10110482.0], [225.08673, 1490780.0], [226.08052, 3106454.0], [257.06329, 16551845.0], [258.0669, 2108335.0], [259.06039, 5927956.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2", "inchikey": "QBSJMKIUCUGGNG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)C1=CC=CC=C1OC(=O)NC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03852": "Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "91.05419": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.062": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06985": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "103.05416": "Theoretical m/z 103.054223, Mass diff 0 (0.62 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True", "105.06984": "Theoretical m/z 105.069873, Mass diff 0 (0.32 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True", "107.04909": "Theoretical m/z 107.049141, Mass diff 0 (-0.48 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04918": "Theoretical m/z 119.049142, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-3H]+, Rule of HR True", "121.06469": "Theoretical m/z 121.064792, Mass diff 0 (0.84 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True", "136.08818": "Theoretical m/z 136.088273, Mass diff 0 (0.68 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O]+, Rule of HR False"}, "num_peaks": "14", "compound_name": "Isoprocarb", "retention_time": null, "retention_index": 1511.8, "precursor_mz": 162.06744, "collision_energy": "70eV", "peaks_json": [[77.03852, 9143531.0], [91.05419, 24827492.0], [92.062, 4600860.0], [93.06985, 17958384.0], [94.0732, 1529453.0], [103.05416, 8619170.0], [105.06984, 1514840.0], [107.04909, 3656625.0], [115.05416, 2657342.0], [119.04918, 1839874.0], [121.06469, 151073376.0], [122.06792, 12611880.0], [136.08818, 39089756.0], [137.09149, 3776690.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10Cl2N2O2", "inchikey": "XKJMBINCVNINCA-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"67.05417": "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7", "69.06981": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07766": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.08546": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "72.98389": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "73.02837": "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2", "74.01502": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02289": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.0385": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04636": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "79.05416": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "81.06984": "Theoretical m/z 81.069878, Mass diff 0 (-0.46 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.07763": "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10", "82.94488": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "83.08545": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "85.02834": "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2", "85.97913": "Theoretical m/z 85.979752, Mass diff 0 (0 ppm), Formula C3HClN", "86.03617": "Theoretical m/z 86.036779, Mass diff 0 (0 ppm), Formula C4H6O2", "87.04398": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "88.0181": "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03379": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "92.06197": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06986": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04907": "Theoretical m/z 95.049141, Mass diff 0 (-0.75 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "95.08546": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.98391": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "97.97918": "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN", "99.04396": "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2", "104.06193": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06981": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.94486": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "108.05691": "Theoretical m/z 108.057515, Mass diff 0 (0 ppm), Formula C7H8O", "108.98388": "Theoretical m/z 108.983957, Mass diff 0 (0.7 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "109.97909": "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN", "111.04388": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "121.06468": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.99477": "Theoretical m/z 123.994851, Mass diff 0 (0.66 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00257": "Theoretical m/z 125.002676, Mass diff 0 (0.85 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False", "125.05957": "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2", "126.06738": "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2", "128.04922": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "132.9605": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "133.06468": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.08025": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "138.99435": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "139.07532": "Theoretical m/z 139.075905, Mass diff 0 (0 ppm), Formula C8H11O2", "144.96045": "Theoretical m/z 144.960636, Mass diff 0 (1.28 ppm), SMILES C=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True", "151.07526": "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2", "152.99748": "Theoretical m/z 152.997595, Mass diff 0 (0.75 ppm), SMILES O=CNC=1C=CC=C(C=1)Cl, Annotation [C7H6ClNO-2H]+, Rule of HR False", "158.96364": "Theoretical m/z 158.963706, Mass diff 0 (0.41 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-2H]+, Rule of HR False", "159.97142": "Theoretical m/z 159.971531, Mass diff 0 (0.69 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "160.9792": "Theoretical m/z 160.979356, Mass diff 0 (0.97 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N]+, Rule of HR False", "172.96663": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "173.95067": "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO", "187.96631": "Theoretical m/z 187.966449, Mass diff 0 (0.74 ppm), SMILES O=CNC=1C=CC(=C(C=1)Cl)Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True", "201.94553": "Theoretical m/z 201.946259, Mass diff 0 (0 ppm), Formula C7H2Cl2NO2", "248.0112": "Theoretical m/z 248.011384, Mass diff 0 (0.74 ppm), SMILES O=C(NC=1C=CC(=C(C=1)Cl)Cl)N(OC)C, Annotation [C9H10Cl2N2O2]+, Rule of HR False"}, "num_peaks": "138", "compound_name": "Linuron", "retention_time": null, "retention_index": 1954.1, "precursor_mz": 248.0112, "collision_energy": "70eV", "peaks_json": [[67.05417, 189052.0], [69.06981, 1240120.0], [70.07766, 472556.0], [71.08546, 867766.0], [71.97602, 54988.0], [72.98389, 290716.0], [73.02837, 56834.0], [74.01502, 207832.0], [75.02289, 209830.0], [77.0385, 66458.0], [78.04636, 66653.0], [79.05416, 71431.0], [81.06984, 147216.0], [82.07763, 224874.0], [82.94488, 105125.0], [83.08545, 1032009.0], [83.97602, 78155.0], [84.09332, 495011.0], [84.94197, 156830.0], [85.02834, 156884.0], [85.1011, 1634558.0], [85.97913, 61350.0], [86.03617, 62897.0], [86.10443, 188860.0], [86.98087, 39777.0], [87.01026, 102690.0], [87.04398, 112733.0], [88.0181, 218420.0], [89.03851, 431111.0], [90.03379, 463111.0], [92.06197, 30446.0], [93.06986, 83654.0], [95.04907, 33709.0], [95.08546, 276620.0], [95.97601, 35391.0], [96.98391, 518511.0], [97.10112, 505605.0], [97.97918, 64038.0], [98.03616, 172516.0], [98.10895, 87779.0], [98.98093, 337883.0], [99.04396, 342515.0], [99.11674, 167453.0], [99.97617, 44418.0], [100.99657, 51879.0], [101.07896, 221400.0], [104.06193, 63731.0], [105.06981, 36720.0], [106.94486, 142348.0], [108.05691, 78288.0], [108.98388, 528696.0], [109.10111, 97604.0], [109.97909, 109826.0], [110.10892, 120370.0], [110.98087, 181604.0], [111.04388, 40591.0], [111.11673, 567806.0], [111.97617, 36877.0], [112.12454, 133143.0], [113.13232, 189833.0], [114.13578, 35052.0], [121.06468, 62875.0], [123.11668, 48574.0], [123.99477, 1637774.0], [124.12463, 100262.0], [125.00257, 2042900.0], [125.05957, 46273.0], [125.13237, 220033.0], [125.99178, 708136.0], [126.06738, 163630.0], [127.01214, 665113.0], [127.14799, 228601.0], [128.04922, 34146.0], [128.06187, 72299.0], [129.0697, 91141.0], [132.9605, 1732847.0], [133.01334, 765757.0], [133.06468, 34283.0], [133.96379, 91411.0], [134.9575, 1076363.0], [135.08025, 48109.0], [135.96094, 42345.0], [136.95456, 132100.0], [137.02319, 45013.0], [138.99435, 31935.0], [139.07532, 39313.0], [139.148, 30899.0], [141.01446, 56617.0], [141.06972, 42165.0], [144.96045, 81236.0], [145.06467, 72377.0], [146.95749, 45674.0], [147.08028, 40447.0], [151.07526, 78408.0], [152.99748, 82484.0], [153.06972, 81551.0], [158.96364, 510054.0], [159.97142, 2886702.0], [160.9792, 930459.0], [161.96841, 1782710.0], [162.97624, 397446.0], [163.07523, 48965.0], [163.1481, 49726.0], [163.96542, 353824.0], [172.96663, 364088.0], [173.95067, 69137.0], [174.96368, 176685.0], [182.02394, 219299.0], [183.01305, 29099.0], [186.95848, 1299606.0], [187.96631, 313718.0], [188.95548, 857536.0], [189.96332, 186926.0], [190.95245, 137352.0], [191.9604, 47830.0], [195.08029, 44992.0], [197.09592, 34790.0], [198.95735, 92614.0], [199.99004, 68767.0], [200.10416, 41752.0], [201.94553, 67186.0], [202.95348, 33251.0], [209.08081, 61783.0], [221.08427, 44558.0], [223.03563, 36818.0], [239.00398, 30737.0], [248.0112, 2075778.0], [249.01437, 81828.0], [250.00818, 1307328.0], [251.0116, 74515.0], [252.00517, 181091.0], [252.98311, 32483.0], [258.0669, 57263.0], [282.05035, 44010.0], [283.048, 46646.0], [301.01404, 30635.0], [305.02228, 45764.0], [447.34622, 81413.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11BrN2O2", "inchikey": "WLFDQEVORAMCIM-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=O)NC1=CC=C(C=C1)Br)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"69.06982": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07767": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.08547": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "74.01505": "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.0229": "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "76.03071": "Theoretical m/z 76.030753, Mass diff 0 (0.56 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False", "81.06985": "Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "88.01812": "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N", "90.03382": "Theoretical m/z 90.033822, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True", "91.04161": "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "92.06197": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06985": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04128": "Theoretical m/z 94.041313, Mass diff 0 (-0.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "104.06197": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.93333": "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br", "120.05692": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "142.949": "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br", "154.94893": "Theoretical m/z 154.949085, Mass diff 0 (1 ppm), SMILES C1=CC=C(C=C1)Br, Annotation [C6H5Br-H]+, Rule of HR True", "169.95987": "Theoretical m/z 169.95998, Mass diff 0 (0.65 ppm), SMILES NC1=CC=C(C=C1)Br, Annotation [C6H6BrN-H]+, Rule of HR True", "182.95514": "Theoretical m/z 182.955785, Mass diff 0 (0 ppm), Formula C6H4BrN2", "183.97568": "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN", "197.95477": "Theoretical m/z 197.954898, Mass diff 0 (0.65 ppm), SMILES O=CNC1=CC=C(C=C1)Br, Annotation [C7H6BrNO-H]+, Rule of HR True", "208.97055": "Theoretical m/z 208.971435, Mass diff 0 (0 ppm), Formula C8H6BrN2", "257.99976": "Theoretical m/z 257.999848, Mass diff 0 (0.34 ppm), SMILES O=C(NC1=CC=C(C=C1)Br)N(OC)C, Annotation [C9H11BrN2O2]+, Rule of HR False"}, "num_peaks": "57", "compound_name": "Metobromuron", "retention_time": null, "retention_index": 1843.9, "precursor_mz": 257.99976, "collision_energy": "70eV", "peaks_json": [[69.06982, 79294.0], [70.07767, 70474.0], [71.08547, 67846.0], [74.01505, 127625.0], [75.0229, 397199.0], [76.03071, 324682.0], [81.06985, 62803.0], [85.10112, 274891.0], [88.01812, 73402.0], [90.03382, 1740254.0], [91.04161, 4286118.0], [92.06197, 486809.0], [93.06985, 63603.0], [94.04128, 80858.0], [97.10116, 81181.0], [104.06197, 69168.0], [115.05416, 62621.0], [116.93333, 568369.0], [118.07758, 54780.0], [118.9313, 597649.0], [119.03649, 267143.0], [120.05692, 55021.0], [141.01453, 54888.0], [142.949, 1321804.0], [143.95229, 77689.0], [144.94694, 1331059.0], [145.95021, 64352.0], [147.08029, 182728.0], [148.06293, 247504.0], [154.94893, 381076.0], [156.94696, 395936.0], [168.95209, 1030472.0], [169.95987, 5315114.0], [170.95, 1887914.0], [171.95775, 5272697.0], [172.96568, 835619.0], [182.95514, 466989.0], [183.97568, 89754.0], [184.95309, 459024.0], [185.09596, 63130.0], [185.97357, 66438.0], [196.94698, 2048888.0], [197.04176, 67757.0], [197.95477, 626413.0], [198.0499, 67957.0], [198.94492, 2122378.0], [199.95273, 628910.0], [205.12239, 53628.0], [208.97055, 62176.0], [209.97867, 148722.0], [210.96874, 63647.0], [211.97658, 172472.0], [227.97127, 58107.0], [257.99976, 4258880.0], [259.00308, 400973.0], [259.99765, 4177426.0], [261.00098, 416740.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11ClN2O2", "inchikey": "LKJPSUCKSLORMF-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=O)NC1=CC=C(C=C1)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01505": "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02291": "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04639": "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "85.02834": "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2", "88.01814": "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03381": "Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True", "91.05419": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "98.99955": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "105.06986": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.04129": "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O", "110.99953": "Theoretical m/z 110.999607, Mass diff 0 (0.69 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08548": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.05692": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "121.0647": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.9948": "Theoretical m/z 123.995402, Mass diff 0 (0 ppm), Formula C6H3ClN", "125.00259": "Theoretical m/z 125.002676, Mass diff 0 (0.69 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False", "126.01041": "Theoretical m/z 126.010502, Mass diff 0 (0.73 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-H]+, Rule of HR True", "127.01817": "Theoretical m/z 127.018327, Mass diff 0 (1.23 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN]+, Rule of HR False", "131.04906": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "139.0056": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "154.00523": "Theoretical m/z 154.00542, Mass diff 0 (1.24 ppm), SMILES O=CNC1=CC=C(C=C1)Cl, Annotation [C7H6ClNO-H]+, Rule of HR True", "166.08978": "Theoretical m/z 166.086804, Mass diff -0.004 (0 ppm), Formula C9H12NO2", "214.05022": "Theoretical m/z 214.050355, Mass diff 0 (0.63 ppm), SMILES O=C(NC1=CC=C(C=C1)Cl)N(OC)C, Annotation [C9H11ClN2O2]+, Rule of HR False"}, "num_peaks": "56", "compound_name": "Monolinuron", "retention_time": null, "retention_index": 1705.3, "precursor_mz": 214.05022, "collision_energy": "70eV", "peaks_json": [[72.98392, 1035007.0], [74.01505, 319609.0], [75.02291, 1404798.0], [77.03853, 210505.0], [78.04639, 238004.0], [84.09333, 236042.0], [85.02834, 211390.0], [85.10113, 185716.0], [86.10447, 117583.0], [88.01814, 125884.0], [89.03851, 216801.0], [90.03381, 3218316.0], [91.05419, 882804.0], [92.05753, 333877.0], [98.03618, 128731.0], [98.99955, 5853586.0], [99.11677, 275919.0], [100.00285, 437425.0], [100.99663, 1904012.0], [105.06986, 525917.0], [106.04129, 307629.0], [110.99953, 579574.0], [112.99657, 293482.0], [117.06979, 236643.0], [118.07758, 192884.0], [119.08548, 622656.0], [120.05692, 214442.0], [121.0647, 522914.0], [123.9948, 113051.0], [125.00259, 2180260.0], [126.01041, 9824004.0], [127.01817, 2145518.0], [128.00742, 3227433.0], [128.06189, 130867.0], [129.01514, 530830.0], [131.04906, 328051.0], [139.0056, 513746.0], [141.01454, 149823.0], [146.07253, 306212.0], [148.08371, 477787.0], [152.99745, 2812478.0], [154.00523, 986662.0], [154.99452, 877413.0], [156.00223, 293103.0], [161.09598, 216120.0], [166.02911, 175700.0], [166.08978, 210617.0], [175.07523, 149037.0], [191.10644, 357922.0], [214.05022, 6243574.0], [215.05338, 622235.0], [216.04733, 1995569.0], [217.05081, 186795.0], [219.13779, 556278.0], [232.21826, 191915.0], [234.16132, 103293.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H18N4O2", "inchikey": "YFGYUFNIOHWBOB-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"69.05725": "Theoretical m/z 69.057303, Mass diff 0 (0.77 ppm), SMILES NC(=CC)C, Annotation [C4H9N-2H]+, Rule of HR False", "69.06982": "Theoretical m/z 69.069873, Mass diff 0 (0.77 ppm), SMILES C(=C(C)C)C, Annotation [C5H10-H]+, Rule of HR True", "72.04431": "Theoretical m/z 72.044388, Mass diff 0 (-1.08 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True", "83.02392": "Theoretical m/z 83.024538, Mass diff 0 (0 ppm), Formula C3H3N2O", "96.04431": "Theoretical m/z 96.044389, Mass diff 0 (0.82 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True", "109.07597": "Theoretical m/z 109.076025, Mass diff 0 (0.5 ppm), SMILES N=1C=NC(=C(C=1)C)C, Annotation [C6H8N2+H]+, Rule of HR True", "110.05997": "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO", "123.05514": "Theoretical m/z 123.055286, Mass diff 0 (1.19 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True", "124.0756": "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO", "125.07084": "Theoretical m/z 125.070936, Mass diff 0 (0.77 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O+H]+, Rule of HR True", "137.07085": "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O", "150.10249": "Theoretical m/z 150.102573, Mass diff 0 (0.55 ppm), SMILES N1=CC(=C(N=C1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "152.08171": "Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True", "165.08975": "Theoretical m/z 165.089667, Mass diff 0 (0.5 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-2H]+, Rule of HR False", "166.09738": "Theoretical m/z 166.097492, Mass diff 0 (0.67 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True", "238.1422": "Theoretical m/z 238.142426, Mass diff 0 (0.95 ppm), SMILES O=C(OC1=NC(=NC(=C1C)C)N(C)C)N(C)C, Annotation [C11H18N4O2]+, Rule of HR False"}, "num_peaks": "20", "compound_name": "Pirimicarb", "retention_time": null, "retention_index": 1829.6, "precursor_mz": 238.1422, "collision_energy": "70eV", "peaks_json": [[69.05725, 3213044.0], [69.06982, 3115614.0], [72.04431, 21660028.0], [83.02392, 2352151.0], [96.04431, 6457074.0], [109.07597, 6503936.0], [110.05997, 8320439.0], [123.05514, 7939756.0], [124.0756, 2217595.0], [125.07084, 2386296.0], [137.07085, 11306251.0], [138.07864, 9143825.0], [150.10249, 2854735.0], [152.08171, 4916438.0], [165.08975, 2687388.0], [166.09738, 194250800.0], [167.10057, 19252846.0], [193.0845, 5387972.0], [238.1422, 29782884.0], [239.14543, 3816677.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H23NO3", "inchikey": "CJPQIRJHIZUAQP-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "91.05426": "Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "103.05426": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06994": "Theoretical m/z 105.069873, Mass diff 0 (0.63 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "117.05731": "Theoretical m/z 117.057301, Mass diff 0 (0.08 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False", "118.0651": "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "120.08077": "Theoretical m/z 120.080776, Mass diff 0 (0.05 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-H]+, Rule of HR True", "121.10119": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "132.08078": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.08859": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "146.09651": "Theoretical m/z 146.096429, Mass diff 0 (0.55 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True", "147.10436": "Theoretical m/z 147.104254, Mass diff 0 (0.72 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-2H]+, Rule of HR False", "148.11203": "Theoretical m/z 148.112079, Mass diff 0 (0.33 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-H]+, Rule of HR True", "162.12775": "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N", "174.09148": "Theoretical m/z 174.091333, Mass diff 0 (0.85 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True", "176.10707": "Theoretical m/z 176.106983, Mass diff 0 (0.5 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-H]+, Rule of HR True", "202.08633": "Theoretical m/z 202.086252, Mass diff 0 (0.39 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-3H]+, Rule of HR True", "204.10211": "Theoretical m/z 204.101902, Mass diff 0 (1.02 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-H]+, Rule of HR True", "206.11768": "Theoretical m/z 206.117557, Mass diff 0 (0.6 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2-H]+, Rule of HR True", "207.12549": "Theoretical m/z 207.125382, Mass diff 0 (0.52 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2]+, Rule of HR False", "234.11256": "Theoretical m/z 234.112476, Mass diff 0 (0.36 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C(=O)OC)C, Annotation [C13H17NO3-H]+, Rule of HR True", "266.15402": "Theoretical m/z 266.153949, Mass diff 0 (0.27 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)CC2=CC=CC=C2, Annotation [C18H21NO-H]+, Rule of HR True", "325.16748": "Theoretical m/z 325.167237, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C(N(C(=O)CC1=CC=CC=C1)C=2C(=CC=CC=2C)C)C, Annotation [C20H23NO3]+, Rule of HR False"}, "num_peaks": "33", "compound_name": "Benalaxyl", "retention_time": null, "retention_index": 2388.6, "precursor_mz": 325.16748, "collision_energy": "70eV", "peaks_json": [[77.0386, 4873046.0], [79.05426, 6871117.0], [91.05426, 53594916.0], [92.05759, 4553482.0], [103.05426, 2745110.0], [105.06994, 7109329.0], [117.05731, 13558197.0], [118.0651, 8048281.0], [120.08077, 2906964.0], [121.10119, 7816492.0], [132.08078, 14732305.0], [133.08859, 6282428.0], [146.09651, 11727684.0], [147.10436, 8219070.0], [148.11203, 242091696.0], [149.11537, 26461248.0], [162.12775, 5650417.0], [174.09148, 12331762.0], [176.10707, 61905332.0], [177.11034, 7250766.0], [202.08633, 12635361.0], [204.10211, 29720764.0], [205.10539, 3782631.0], [206.11768, 51674160.0], [207.12549, 27718816.0], [208.12889, 3976375.0], [234.11256, 24516968.0], [235.11583, 3156373.0], [239.13057, 2606493.0], [266.15402, 25079834.0], [267.15729, 5023788.0], [293.14099, 8124682.0], [325.16748, 2926786.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H18ClNO5", "inchikey": "BZMIHNKNQJJVRO-UHFFFAOYSA-N", "inchi": "", "smiles": "CCON=C(C1=C(C=CC(=C1OC)Cl)OC)OC(=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.0229": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "112.97878": "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO", "115.03894": "Theoretical m/z 115.039519, Mass diff 0 (0 ppm), Formula C5H7O3", "126.06742": "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2", "126.98189": "Theoretical m/z 126.979811, Mass diff -0.003 (0 ppm), Formula C2H4ClO4", "140.97365": "Theoretical m/z 140.974332, Mass diff 0 (0 ppm), Formula C6H2ClO2", "142.00543": "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO", "142.97075": "Theoretical m/z 142.968853, Mass diff -0.002 (0 ppm), Formula C9Cl", "143.08543": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "149.02327": "Theoretical m/z 149.023869, Mass diff 0 (0 ppm), Formula C8H5O3", "154.00532": "Theoretical m/z 154.005966, Mass diff 0 (0 ppm), Formula C7H5ClNO", "154.98924": "Theoretical m/z 154.989435, Mass diff 0 (1.26 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-3H]+, Rule of HR True", "155.06024": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "155.99707": "Theoretical m/z 155.99726, Mass diff 0 (1.22 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-2H]+, Rule of HR False", "156.98637": "Theoretical m/z 156.984503, Mass diff -0.002 (0 ppm), Formula C10H2Cl", "169.00502": "Theoretical m/z 169.005632, Mass diff 0 (0 ppm), Formula C8H6ClO2", "170.00023": "Theoretical m/z 170.000881, Mass diff 0 (0 ppm), Formula C7H5ClNO2", "179.00096": "Theoretical m/z 178.998048, Mass diff -0.003 (0 ppm), Formula C8H3O5", "183.99214": "Theoretical m/z 183.994915, Mass diff 0.002 (0 ppm), Formula C14O", "196.98486": "Theoretical m/z 196.987484, Mass diff 0.002 (0 ppm), Formula C11HO4", "197.02367": "Theoretical m/z 197.02381, Mass diff 0 (0.71 ppm), SMILES N=CC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO2-2H]+, Rule of HR False", "197.99528": "Theoretical m/z 197.995796, Mass diff 0 (0 ppm), Formula C8H5ClNO3", "199.01553": "Theoretical m/z 199.015649, Mass diff 0 (0.6 ppm), SMILES OCC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H11ClO3-3H]+, Rule of HR True", "201.01256": "Theoretical m/z 201.010717, Mass diff -0.002 (0 ppm), Formula C12H6ClO", "213.01862": "Theoretical m/z 213.018729, Mass diff 0 (0.51 ppm), SMILES N=C(O)C1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO3-2H]+, Rule of HR False", "291.12601": "Theoretical m/z 291.123249, Mass diff -0.003 (0 ppm), Formula C16H19O5"}, "num_peaks": "35", "compound_name": "Benzoximate", "retention_time": null, "retention_index": 1925.6, "precursor_mz": 344.98682, "collision_energy": "70eV", "peaks_json": [[75.0229, 105276.0], [77.03854, 115672.0], [112.97878, 243911.0], [115.03894, 86385.0], [125.98657, 190933.0], [126.06742, 185089.0], [126.98189, 107607.0], [127.98357, 108224.0], [140.97365, 843914.0], [142.00543, 145901.0], [142.97075, 359197.0], [143.00711, 114246.0], [143.08543, 133841.0], [149.02327, 106995.0], [154.00532, 92075.0], [154.98924, 199219.0], [155.06024, 224072.0], [155.99707, 227109.0], [156.98637, 84265.0], [169.00502, 198272.0], [170.00023, 296423.0], [179.00096, 473982.0], [183.99214, 2800772.0], [184.99551, 323424.0], [185.98914, 841734.0], [194.99594, 192031.0], [196.98486, 184802.0], [197.02367, 117201.0], [197.99528, 174846.0], [199.01553, 8251376.0], [200.01884, 840337.0], [201.01256, 2591049.0], [202.01592, 292766.0], [213.01862, 160831.0], [291.12601, 97188.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H12Cl2N2O", "inchikey": "WYEMLYFITZORAB-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.01814": "Theoretical m/z 76.018174, Mass diff 0 (0.45 ppm), SMILES N=1C=CC=CC=1, Annotation [C5H5N-3H]+, Rule of HR True", "84.98389": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "87.02291": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "94.02873": "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO", "95.08548": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "111.99476": "Theoretical m/z 111.994854, Mass diff 0 (0.84 ppm), SMILES N1=CC=CC=C1Cl, Annotation [C5H4ClN-H]+, Rule of HR True", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "130.00532": "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO", "139.05418": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "139.98964": "Theoretical m/z 139.989765, Mass diff 0 (0.89 ppm), SMILES O=CC=1C=CC=NC=1Cl, Annotation [C6H4ClNO-H]+, Rule of HR True", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "164.04933": "Theoretical m/z 164.050024, Mass diff 0 (0 ppm), Formula C12H6N", "166.06508": "Theoretical m/z 166.065118, Mass diff 0 (0.23 ppm), SMILES NC1=CC=CC=C1C2=CC=CC=C2, Annotation [C12H11N-3H]+, Rule of HR True", "201.03388": "Theoretical m/z 201.033972, Mass diff 0 (0.46 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-2H]+, Rule of HR False", "202.0417": "Theoretical m/z 202.041797, Mass diff 0 (0.48 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-H]+, Rule of HR True", "204.03365": "Theoretical m/z 204.03468, Mass diff 0 (0 ppm), Formula C9H12Cl2N", "230.03665": "Theoretical m/z 230.036716, Mass diff 0 (0.29 ppm), SMILES O=CNC2=CC=CC=C2(C1=CC=C(C=C1)Cl), Annotation [C13H10ClNO-H]+, Rule of HR True", "271.08636": "Theoretical m/z 271.086603, Mass diff 0 (0.89 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=CC=C1))C3=CN=CC=C3, Annotation [C18H14N2O-3H]+, Rule of HR True", "305.04742": "Theoretical m/z 305.048166, Mass diff 0 (0 ppm), Formula C18H10ClN2O", "307.06305": "Theoretical m/z 307.063282, Mass diff 0 (0.75 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C3=CN=CC=C3, Annotation [C18H13ClN2O-H]+, Rule of HR True", "325.02911": "Theoretical m/z 325.029929, Mass diff 0 (0 ppm), Formula C18H11Cl2N2", "342.03207": "Theoretical m/z 342.032105, Mass diff 0 (0.1 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C=3C=CC=NC=3Cl, Annotation [C18H12Cl2N2O]+, Rule of HR False"}, "num_peaks": "46", "compound_name": "Boscalid", "retention_time": null, "retention_index": 2830.2, "precursor_mz": 342.03207, "collision_energy": "70eV", "peaks_json": [[76.01814, 10582415.0], [84.98389, 1935522.0], [87.02291, 1737018.0], [94.02873, 7383369.0], [95.08548, 1824911.0], [111.11678, 1579215.0], [111.99476, 41749140.0], [112.99812, 5925957.0], [113.99184, 16379348.0], [114.04636, 1426646.0], [115.05416, 1645781.0], [130.00532, 1967671.0], [138.04636, 2105353.0], [139.05418, 12504047.0], [139.98964, 132083136.0], [140.04935, 7393068.0], [140.99293, 8896231.0], [141.98671, 40299688.0], [142.99008, 1800805.0], [150.04628, 1338520.0], [152.06192, 1795807.0], [164.04933, 1773901.0], [166.06508, 15334133.0], [167.07283, 19326010.0], [168.07613, 2184450.0], [201.03388, 4933660.0], [202.0417, 3153368.0], [203.03085, 2278382.0], [204.03365, 14039655.0], [205.0369, 1603450.0], [206.03064, 4100392.0], [230.03665, 10106663.0], [231.03989, 1716098.0], [232.03372, 2693833.0], [271.08636, 2378171.0], [305.04742, 1524045.0], [307.06305, 18464352.0], [308.06641, 3455549.0], [309.06009, 5247268.0], [325.02911, 5033886.0], [327.02606, 2646276.0], [342.03207, 60513996.0], [343.03546, 12110831.0], [344.02899, 39416760.0], [345.03244, 6461329.0], [346.02585, 4806558.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H18ClF3N2O6", "inchikey": "JEDYYFXHPAIBGR-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)(C(=O)OCC=C)OC(=O)C1=C(C=CC(=C1)N2C(=O)C=C(N(C2=O)C)C(F)(F)F)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"82.02869": "Theoretical m/z 82.028741, Mass diff 0 (0.62 ppm), SMILES O=CC=CNC, Annotation [C4H7NO-3H]+, Rule of HR True", "123.99475": "Theoretical m/z 123.994851, Mass diff 0 (0.82 ppm), SMILES NC=1C=CC(=CC=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.99178": "Theoretical m/z 125.992208, Mass diff 0 (0 ppm), Formula C3H3ClF2N", "179.98451": "Theoretical m/z 179.984689, Mass diff 0 (1 ppm), SMILES O=CNC=1C=CC(=C(C=O)C=1)Cl, Annotation [C8H6ClNO2-3H]+, Rule of HR True", "181.98148": "Theoretical m/z 181.982037, Mass diff 0 (0 ppm), Formula C5H3ClF2NO2", "196.98735": "Theoretical m/z 196.987418, Mass diff 0 (0.34 ppm), SMILES O=CNC=1C=CC(=C(C=1)C(=O)O)Cl, Annotation [C8H6ClNO3-2H]+, Rule of HR False", "331.00891": "Theoretical m/z 331.009174, Mass diff 0 (0.8 ppm), SMILES O=CC=1C=C(C=CC=1Cl)N2C(=O)C=C(N(C2(=O))C)C(F)(F)F, Annotation [C13H8ClF3N2O3-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Butafenacil", "retention_time": null, "retention_index": 2741.7, "precursor_mz": 474.08041, "collision_energy": "70eV", "peaks_json": [[82.02869, 5575546.0], [123.99475, 22355568.0], [125.99178, 7112878.0], [179.98451, 107604368.0], [180.98781, 9480369.0], [181.98148, 34751428.0], [182.98496, 3204502.0], [196.98735, 4067410.0], [331.00891, 290431168.0], [332.0123, 40438952.0], [333.00571, 93260048.0], [334.00922, 12213344.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17ClN4", "inchikey": "HZJKXKUJVSEEFU-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"67.05419": "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7", "75.02291": "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "82.03995": "Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True", "89.03854": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "99.02285": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03854": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "102.04636": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05416": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "113.03848": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "114.03379": "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06197": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "122.99952": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.0152": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "128.04938": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "129.06972": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "137.0152": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "140.04936": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05716": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "141.06975": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.08548": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "144.09331": "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12", "149.01529": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "150.01045": "Theoretical m/z 150.010502, Mass diff 0 (0.34 ppm), SMILES N#CCC1=CC=C(C=C1)Cl, Annotation [C8H6ClN-H]+, Rule of HR True", "151.03084": "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl", "155.06024": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "164.026": "Theoretical m/z 164.026157, Mass diff 0 (0.96 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)C, Annotation [C9H8ClN-H]+, Rule of HR True", "170.09631": "Theoretical m/z 170.096429, Mass diff 0 (0.7 ppm), SMILES N#CC(C1=CC=CC=C1)CCCC, Annotation [C12H15N-3H]+, Rule of HR True", "178.04178": "Theoretical m/z 178.041797, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True", "179.06207": "Theoretical m/z 179.062204, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1CCCCC)Cl, Annotation [C11H15Cl-3H]+, Rule of HR True", "184.11198": "Theoretical m/z 184.112069, Mass diff 0 (0.49 ppm), SMILES N#CC(C1=CC=CC=C1)(C)CCCC, Annotation [C13H17N-3H]+, Rule of HR True", "192.03215": "Theoretical m/z 192.032297, Mass diff 0 (0.76 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CNN, Annotation [C9H10ClN3-3H]+, Rule of HR True", "206.07307": "Theoretical m/z 206.073108, Mass diff 0 (0.19 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CCCC, Annotation [C12H14ClN-H]+, Rule of HR True", "218.04797": "Theoretical m/z 218.047952, Mass diff 0 (0.08 ppm), SMILES N=1C=NN(C=1)CC(C2=CC=C(C=C2)Cl)C, Annotation [C11H12ClN3-3H]+, Rule of HR True", "245.05876": "Theoretical m/z 245.058857, Mass diff 0 (0.39 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)CN2N=CN=C2, Annotation [C12H11ClN4-H]+, Rule of HR True", "288.11359": "Theoretical m/z 288.113618, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(CN2N=CN=C2)CCCC, Annotation [C15H17ClN4]+, Rule of HR False"}, "num_peaks": "70", "compound_name": "Myclobutanil", "retention_time": null, "retention_index": 2197.7, "precursor_mz": 288.11359, "collision_energy": "70eV", "peaks_json": [[67.05419, 896719.0], [75.02291, 1496786.0], [77.03853, 1199480.0], [82.03995, 7425222.0], [83.04775, 2551516.0], [89.03854, 1458188.0], [99.02285, 666513.0], [101.03854, 1466477.0], [102.04636, 3579008.0], [103.05416, 706009.0], [113.03848, 679938.0], [114.03379, 2628585.0], [115.05418, 4653828.0], [116.06197, 1639095.0], [117.06979, 896293.0], [122.99952, 2473776.0], [125.0152, 17011812.0], [126.01853, 1658755.0], [127.01221, 6991392.0], [128.04938, 10842621.0], [129.06972, 4488846.0], [130.07759, 670450.0], [136.00742, 1260442.0], [137.0152, 10490652.0], [138.01851, 1556720.0], [139.01221, 3999783.0], [140.04936, 2353825.0], [141.05716, 1052932.0], [141.06975, 1604814.0], [142.07767, 1093221.0], [143.08548, 4351266.0], [144.09331, 3838116.0], [149.01529, 1210166.0], [150.01045, 32701960.0], [151.03084, 5259864.0], [152.03859, 30460868.0], [153.04193, 3772260.0], [154.03566, 6962086.0], [155.06024, 1359284.0], [163.01825, 8436625.0], [164.026, 9636127.0], [165.01537, 3981659.0], [165.02953, 1337405.0], [166.02313, 3174668.0], [167.07288, 728301.0], [170.09631, 1366988.0], [171.10411, 3145556.0], [176.03871, 3654913.0], [177.03401, 1250622.0], [178.04178, 3141150.0], [179.02441, 64768152.0], [179.06207, 19659202.0], [180.0277, 7309216.0], [181.02135, 21176028.0], [181.05907, 6404916.0], [182.02467, 2366087.0], [182.06247, 814643.0], [184.11198, 2804486.0], [191.04959, 689840.0], [192.03215, 852731.0], [206.07307, 7049906.0], [207.07628, 809241.0], [208.06995, 2040189.0], [218.04797, 708456.0], [219.08092, 2120840.0], [220.08389, 665818.0], [245.05876, 13485711.0], [246.06206, 1734494.0], [247.05577, 4295750.0], [288.11359, 1245660.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H18N2O4", "inchikey": "UWVQIROCRJWDKL-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"69.06982": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "77.03852": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04638": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "79.05419": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "89.03854": "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True", "90.04642": "Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05418": "Theoretical m/z 91.054226, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True", "93.06982": "Theoretical m/z 93.069876, Mass diff 0 (0.6 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8+H]+, Rule of HR True", "102.04633": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05415": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.062": "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-2H]+, Rule of HR False", "105.06986": "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "111.04408": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06985": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.0651": "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "128.06192": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.0697": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "130.06508": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.07288": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", "132.08066": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "134.09628": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "135.08022": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "145.07588": "Theoretical m/z 145.076018, Mass diff 0 (0.95 ppm), SMILES C1=CC(=C(NNC)C(=C1)C)C, Annotation [C9H14N2-5H]+, Rule of HR True", "146.05986": "Theoretical m/z 146.060037, Mass diff 0 (1.21 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-3H]+, Rule of HR True", "147.06786": "Theoretical m/z 147.067862, Mass diff 0 (0.01 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-2H]+, Rule of HR False", "148.07556": "Theoretical m/z 148.075687, Mass diff 0 (0.86 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-H]+, Rule of HR True", "159.09158": "Theoretical m/z 159.091674, Mass diff 0 (0.59 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-5H]+, Rule of HR True", "160.07562": "Theoretical m/z 160.075693, Mass diff 0 (0.45 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True", "161.10715": "Theoretical m/z 161.107324, Mass diff 0 (1.08 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-3H]+, Rule of HR True", "162.05467": "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2", "163.09906": "Theoretical m/z 163.099168, Mass diff 0 (0.66 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO]+, Rule of HR False", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "166.06506": "Theoretical m/z 166.062994, Mass diff -0.003 (0 ppm), Formula C9H10O3", "167.07286": "Theoretical m/z 167.070819, Mass diff -0.003 (0 ppm), Formula C9H11O3", "168.08078": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "180.08075": "Theoretical m/z 180.08078, Mass diff 0 (-0.17 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.08859": "Theoretical m/z 181.086469, Mass diff -0.003 (0 ppm), Formula C10H13O3", "182.07265": "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O", "184.07555": "Theoretical m/z 184.076239, Mass diff 0 (0 ppm), Formula C12H10NO", "192.10182": "Theoretical m/z 192.101902, Mass diff 0 (0.43 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True", "210.06743": "Theoretical m/z 210.06808, Mass diff 0 (0 ppm), Formula C14H10O2", "211.07071": "Theoretical m/z 211.071882, Mass diff 0.001 (0 ppm), Formula C9H11N2O4", "233.09195": "Theoretical m/z 233.092075, Mass diff 0 (0.54 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)N2C(=O)OCC2, Annotation [C12H14N2O3-H]+, Rule of HR True", "278.12595": "Theoretical m/z 278.126099, Mass diff 0 (0.54 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC=2C)C, Annotation [C14H18N2O4]+, Rule of HR False"}, "num_peaks": "53", "compound_name": "Oxadixyl", "retention_time": null, "retention_index": 2295.7, "precursor_mz": 278.12595, "collision_energy": "70eV", "peaks_json": [[69.06982, 351653.0], [77.03852, 4395674.0], [78.04638, 1645440.0], [79.05419, 2422068.0], [89.03854, 1823832.0], [90.04642, 1289737.0], [91.05418, 14251144.0], [92.0575, 2244859.0], [93.06982, 1761888.0], [102.04633, 1016028.0], [103.05415, 4273132.0], [104.062, 1304268.0], [105.06986, 10250152.0], [106.07317, 2086755.0], [111.04408, 445252.0], [115.05416, 1310980.0], [117.06985, 3663466.0], [118.0651, 7673890.0], [120.05232, 11488664.0], [128.06192, 483083.0], [129.0697, 681267.0], [130.06508, 2327286.0], [131.07288, 4059158.0], [132.08066, 32581854.0], [133.08403, 5657732.0], [134.09628, 2352150.0], [135.08022, 392767.0], [145.07588, 2189940.0], [146.05986, 1978777.0], [147.06786, 936646.0], [148.07556, 600683.0], [159.09158, 750467.0], [160.07562, 474930.0], [161.10715, 505403.0], [162.05467, 443254.0], [163.09906, 9484442.0], [164.10254, 2538291.0], [165.06981, 371812.0], [166.06506, 332760.0], [167.07286, 821481.0], [168.08078, 660283.0], [180.08075, 414341.0], [181.08859, 1479163.0], [182.07265, 1471012.0], [184.07555, 357407.0], [192.10182, 375980.0], [206.10471, 492709.0], [209.01163, 349743.0], [210.06743, 354992.0], [211.07071, 2587974.0], [228.09721, 797010.0], [233.09195, 6278266.0], [278.12595, 393616.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H16F3NO4", "inchikey": "IBSNKSODLGJUMQ-SDNWHVSQSA-N", "inchi": "", "smiles": "COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "76.03074": "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04638": "Theoretical m/z 78.046403, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "89.03854": "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True", "90.04641": "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05421": "Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True", "102.04636": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06986": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.0412": "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O", "119.0491": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "126.0149": "Theoretical m/z 126.014978, Mass diff 0 (0.62 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-3H]+, Rule of HR True", "127.02271": "Theoretical m/z 127.022803, Mass diff 0 (0.73 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-2H]+, Rule of HR False", "128.06195": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.03339": "Theoretical m/z 129.03404, Mass diff 0 (0 ppm), Formula C9H5O", "130.04129": "Theoretical m/z 130.041317, Mass diff 0 (0.21 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-4H]+, Rule of HR False", "131.04907": "Theoretical m/z 131.049142, Mass diff 0 (0.55 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-3H]+, Rule of HR True", "133.06468": "Theoretical m/z 133.064792, Mass diff 0 (0.84 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-H]+, Rule of HR True", "143.04915": "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O", "144.02556": "Theoretical m/z 144.025547, Mass diff 0 (0.09 ppm), SMILES FC(F)C1=NC(O)=CC=C1, Annotation [C6H5F2NO-H]+, Rule of HR True", "145.06473": "Theoretical m/z 145.064798, Mass diff 0 (0.47 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True", "146.07242": "Theoretical m/z 146.072623, Mass diff 0 (1.39 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-2H]+, Rule of HR False", "147.02885": "Theoretical m/z 147.029038, Mass diff 0 (1.28 ppm), SMILES FC(F)(F)C1=NC=CC=C1, Annotation [C6H4F3N]+, Rule of HR False", "147.08023": "Theoretical m/z 147.080448, Mass diff 0 (1.48 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True", "157.02832": "Theoretical m/z 157.028954, Mass diff 0 (0 ppm), Formula C10H5O2", "158.03619": "Theoretical m/z 158.036236, Mass diff 0 (0.29 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-4H]+, Rule of HR False", "161.05965": "Theoretical m/z 161.059711, Mass diff 0 (0.38 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-H]+, Rule of HR True", "173.05965": "Theoretical m/z 173.059701, Mass diff 0 (0.3 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2-3H]+, Rule of HR True", "177.09091": "Theoretical m/z 177.091001, Mass diff 0 (0.52 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2+H]+, Rule of HR True", "189.05454": "Theoretical m/z 189.05462, Mass diff 0 (0.42 ppm), SMILES O=C(O)C(=COC)C1=CC=CC=C1C, Annotation [C11H12O3-3H]+, Rule of HR True", "204.07812": "Theoretical m/z 204.078101, Mass diff 0 (0.09 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-2H]+, Rule of HR False", "205.08597": "Theoretical m/z 205.085926, Mass diff 0 (0.22 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-H]+, Rule of HR True", "234.05487": "Theoretical m/z 234.055503, Mass diff 0 (0 ppm), Formula C15H8NO2", "247.06032": "Theoretical m/z 247.058204, Mass diff -0.003 (0 ppm), Formula C11H10F3O3", "256.05676": "Theoretical m/z 256.057395, Mass diff 0 (0 ppm), Formula C15H8F2NO", "266.08096": "Theoretical m/z 266.08117, Mass diff 0 (0.79 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=CC=CC=2, Annotation [C16H15NO3-3H]+, Rule of HR True", "275.05502": "Theoretical m/z 275.055248, Mass diff 0 (0.83 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=C))=CC=C2, Annotation [C15H12F3NO-4H]+, Rule of HR False", "292.05771": "Theoretical m/z 292.057977, Mass diff 0 (0.91 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=CO))=CC=C2, Annotation [C15H12F3NO2-3H]+, Rule of HR True", "303.05005": "Theoretical m/z 303.050152, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-4H]+, Rule of HR False", "306.07373": "Theoretical m/z 306.073627, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-H]+, Rule of HR True", "316.07794": "Theoretical m/z 316.077966, Mass diff 0 (0.08 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)F, Annotation [C17H15F2NO3-3H]+, Rule of HR True", "320.0527": "Theoretical m/z 320.052911, Mass diff 0 (0.66 ppm), SMILES O=CC(=CO)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO3-3H]+, Rule of HR True"}, "num_peaks": "61", "compound_name": "Picoxystrobin", "retention_time": null, "retention_index": 2105.4, "precursor_mz": 367.1023, "collision_energy": "70eV", "peaks_json": [[75.02293, 2328129.0], [76.03074, 1954791.0], [77.03854, 8824547.0], [78.04638, 1738751.0], [89.03854, 6480594.0], [90.04641, 3818367.0], [91.05421, 10647436.0], [93.02094, 1731268.0], [102.04636, 15287196.0], [103.05417, 35887928.0], [104.05753, 4204220.0], [105.06986, 1991948.0], [114.04632, 2434117.0], [115.05418, 42630112.0], [116.05752, 7919551.0], [117.06979, 30539000.0], [118.0412, 9786528.0], [119.0491, 3110811.0], [126.0149, 2903567.0], [127.02271, 3746808.0], [128.06195, 5983250.0], [129.03339, 18719600.0], [130.04129, 8340270.0], [131.04907, 26983126.0], [132.05238, 3784774.0], [133.06468, 2632403.0], [135.02893, 2636268.0], [143.04915, 2207225.0], [144.02556, 2735227.0], [145.06473, 159753008.0], [146.06805, 21593294.0], [146.07242, 40491364.0], [147.02885, 3221252.0], [147.07585, 5120249.0], [147.08023, 8429315.0], [157.02832, 9271239.0], [158.03619, 2903189.0], [161.05965, 10743549.0], [172.0518, 20046408.0], [173.05965, 37334512.0], [174.063, 5367039.0], [177.09091, 3116538.0], [189.05454, 24535516.0], [190.05778, 3239694.0], [204.07812, 28421564.0], [205.08597, 7240550.0], [234.05487, 5081226.0], [247.06032, 2987748.0], [248.06845, 2100836.0], [256.05676, 4694080.0], [266.08096, 2706251.0], [275.05502, 8534991.0], [276.06357, 5683552.0], [292.05771, 3766784.0], [303.05005, 65795372.0], [304.05344, 10952092.0], [306.07373, 1680585.0], [316.07794, 1735931.0], [320.0527, 3215687.0], [335.07614, 78578832.0], [336.07941, 13873252.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H30O5", "inchikey": "FIPWRIJSWJWJAI-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0385": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05417": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "89.05964": "Theoretical m/z 89.059703, Mass diff 0 (0.71 ppm), SMILES O(C)CCOC, Annotation [C4H10O2-H]+, Rule of HR True", "91.05417": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06982": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "103.05413": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06981": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04906": "Theoretical m/z 107.049141, Mass diff 0 (-0.76 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05411": "Theoretical m/z 115.054229, Mass diff 0 (1.03 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-5H]+, Rule of HR True", "117.06977": "Theoretical m/z 117.069879, Mass diff 0 (0.93 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-3H]+, Rule of HR True", "119.08542": "Theoretical m/z 119.085529, Mass diff 0 (0.92 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-H]+, Rule of HR True", "129.06972": "Theoretical m/z 129.069869, Mass diff 0 (1.16 ppm), SMILES C1=CC=C(C(=C1)C)CCC, Annotation [C10H14-5H]+, Rule of HR True", "131.04904": "Theoretical m/z 131.049148, Mass diff 0 (0.82 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-5H]+, Rule of HR True", "133.06465": "Theoretical m/z 133.064798, Mass diff 0 (1.11 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-3H]+, Rule of HR True", "135.04388": "Theoretical m/z 135.044056, Mass diff 0 (1.3 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2-H]+, Rule of HR True", "135.08026": "Theoretical m/z 135.080448, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-H]+, Rule of HR True", "136.05176": "Theoretical m/z 136.051881, Mass diff 0 (0.89 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2]+, Rule of HR False", "145.0647": "Theoretical m/z 145.064788, Mass diff 0 (0.61 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-5H]+, Rule of HR True", "146.07248": "Theoretical m/z 146.072613, Mass diff 0 (0.91 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-4H]+, Rule of HR False", "147.08028": "Theoretical m/z 147.080438, Mass diff 0 (1.07 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-3H]+, Rule of HR True", "148.05167": "Theoretical m/z 148.051876, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-4H]+, Rule of HR False", "149.05957": "Theoretical m/z 149.059701, Mass diff 0 (0.88 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-3H]+, Rule of HR True", "161.05957": "Theoretical m/z 161.059707, Mass diff 0 (0.85 ppm), SMILES OC1=CC=C(C(=C1)CO)CCC, Annotation [C10H14O2-5H]+, Rule of HR True", "162.06734": "Theoretical m/z 162.067526, Mass diff 0 (1.15 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2-2H]+, Rule of HR False", "163.03882": "Theoretical m/z 163.038965, Mass diff 0 (0.89 ppm), SMILES OCC1=CC=2OCOC=2(C=C1C), Annotation [C9H10O3-3H]+, Rule of HR True", "164.08301": "Theoretical m/z 164.083176, Mass diff 0 (1.01 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2]+, Rule of HR False", "165.09085": "Theoretical m/z 165.091001, Mass diff 0 (0.92 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2+H]+, Rule of HR True", "175.07539": "Theoretical m/z 175.075362, Mass diff 0 (0.16 ppm), SMILES OCC1=CC(OC)=CC=C1CCC, Annotation [C11H16O2-5H]+, Rule of HR True", "176.08305": "Theoretical m/z 176.083182, Mass diff 0 (0.75 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-2H]+, Rule of HR False", "177.09068": "Theoretical m/z 177.091007, Mass diff 0 (1.85 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-H]+, Rule of HR True", "191.07005": "Theoretical m/z 191.070266, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=CC=1(O))CCC)COC, Annotation [C11H16O3-5H]+, Rule of HR True", "193.0858": "Theoretical m/z 193.085926, Mass diff 0 (0.65 ppm), SMILES OCC1=CC=2OCOC=2(C=C1CCC), Annotation [C11H14O3-H]+, Rule of HR True"}, "num_peaks": "37", "compound_name": "Piperonyl butoxide", "retention_time": null, "retention_index": 2431.9, "precursor_mz": 338.20828, "collision_energy": "70eV", "peaks_json": [[77.0385, 8634896.0], [79.05417, 4426060.0], [89.05964, 11234726.0], [91.05417, 25703498.0], [93.06982, 3703829.0], [103.05413, 8160772.0], [105.06981, 4193728.0], [107.04906, 6274033.0], [115.05411, 6119153.0], [117.06977, 20361802.0], [118.07756, 34006672.0], [119.08542, 42684624.0], [120.08876, 4007436.0], [129.06972, 5998646.0], [131.04904, 38356528.0], [132.05238, 4272917.0], [133.06465, 4619666.0], [135.04388, 18947700.0], [135.08026, 4536418.0], [136.05176, 4704696.0], [145.0647, 29094114.0], [146.07248, 32331390.0], [147.08028, 37996860.0], [148.05167, 8523160.0], [149.05957, 69723600.0], [150.0629, 6700390.0], [161.05957, 43727944.0], [162.06734, 8726489.0], [163.03882, 10274819.0], [164.08301, 3430856.0], [165.09085, 3876032.0], [175.07539, 27978174.0], [176.08305, 328996704.0], [177.09068, 92861648.0], [178.09392, 10456736.0], [191.07005, 7864348.0], [193.0858, 17605496.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "inchi": "", "smiles": "CCNC1=NC(=NC(=N1)OC)NC(C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"68.02425": "Theoretical m/z 68.024322, Mass diff 0 (1.05 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True", "69.00823": "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O", "69.06978": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07763": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.06027": "Theoretical m/z 71.060375, Mass diff 0 (1.48 ppm), SMILES N=CNCC, Annotation [C3H8N2-H]+, Rule of HR True", "71.08543": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "82.03989": "Theoretical m/z 82.040522, Mass diff 0 (0 ppm), Formula C3H4N3", "83.06025": "Theoretical m/z 83.060373, Mass diff 0 (1.48 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True", "84.04431": "Theoretical m/z 84.044939, Mass diff 0 (0 ppm), Formula C4H6NO", "85.07592": "Theoretical m/z 85.076023, Mass diff 0 (1.21 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "85.10107": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "86.03476": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "94.00348": "Theoretical m/z 94.004137, Mass diff 0 (0 ppm), Formula C3N3O", "96.05549": "Theoretical m/z 96.05562, Mass diff 0 (1.35 ppm), SMILES N=CN=CNCC, Annotation [C4H9N3-3H]+, Rule of HR True", "97.07593": "Theoretical m/z 97.076021, Mass diff 0 (0.93 ppm), SMILES N=CNC(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True", "97.1011": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "98.03468": "Theoretical m/z 98.03489, Mass diff 0 (2.15 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-3H]+, Rule of HR True", "100.05038": "Theoretical m/z 100.050541, Mass diff 0 (1.6 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "111.05381": "Theoretical m/z 111.055838, Mass diff 0.001 (0 ppm), Formula C5H7N2O", "112.05038": "Theoretical m/z 112.050535, Mass diff 0 (1.38 ppm), SMILES N=1C=NC(=NC=1)OC, Annotation [C4H5N3O+H]+, Rule of HR True", "115.08643": "Theoretical m/z 115.086589, Mass diff 0 (1.39 ppm), SMILES N(=COC)CNCC, Annotation [C5H12N2O-H]+, Rule of HR True", "125.04565": "Theoretical m/z 125.045787, Mass diff 0 (1.1 ppm), SMILES N1=CN=C(N=C1OC)N, Annotation [C4H6N4O-H]+, Rule of HR True", "126.06599": "Theoretical m/z 126.066186, Mass diff 0 (1.56 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True", "128.08162": "Theoretical m/z 128.081836, Mass diff 0 (1.69 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-H]+, Rule of HR True", "136.08676": "Theoretical m/z 136.088815, Mass diff 0.002 (0 ppm), Formula C9H12O", "138.07719": "Theoretical m/z 138.077427, Mass diff 0 (1.71 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5-H]+, Rule of HR True", "139.08504": "Theoretical m/z 139.085252, Mass diff 0 (1.52 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5]+, Rule of HR False", "140.05649": "Theoretical m/z 140.05669, Mass diff 0 (1.43 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O-H]+, Rule of HR True", "142.07219": "Theoretical m/z 142.07234, Mass diff 0 (1.06 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07689": "Theoretical m/z 153.077091, Mass diff 0 (1.31 ppm), SMILES N1=CN=C(N=C1OC)NCC, Annotation [C6H10N4O-H]+, Rule of HR True", "154.07208": "Theoretical m/z 154.07233, Mass diff 0 (1.62 ppm), SMILES N=1C(=NC(=NC=1N)NC)OC, Annotation [C5H9N5O-H]+, Rule of HR True", "167.09265": "Theoretical m/z 167.092731, Mass diff 0 (0.49 ppm), SMILES N=1C=NC(=NC=1OC)NC(C)C, Annotation [C7H12N4O-H]+, Rule of HR True", "168.08786": "Theoretical m/z 168.087986, Mass diff 0 (0.75 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-H]+, Rule of HR True", "178.10844": "Theoretical m/z 178.108713, Mass diff 0 (1.53 ppm), SMILES N1=CN=C(N=C1NC)NC(C)(C)C, Annotation [C8H15N5-3H]+, Rule of HR True", "182.1035": "Theoretical m/z 182.103641, Mass diff 0 (0.78 ppm), SMILES N1=C(N=C(N=C1N)NC(C)C)OC, Annotation [C7H13N5O-H]+, Rule of HR True", "193.1082": "Theoretical m/z 193.108936, Mass diff 0 (0 ppm), Formula C9H13N4O", "194.1035": "Theoretical m/z 194.103631, Mass diff 0 (0.68 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)C)OC, Annotation [C8H15N5O-3H]+, Rule of HR True", "208.1191": "Theoretical m/z 208.119835, Mass diff 0 (0 ppm), Formula C9H14N5O", "210.13466": "Theoretical m/z 210.134937, Mass diff 0 (1.32 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)(C)C)OC, Annotation [C9H17N5O-H]+, Rule of HR True", "225.15813": "Theoretical m/z 225.158417, Mass diff 0 (1.28 ppm), SMILES N1=C(N=C(N=C1NCC)NC(C)(C)C)OC, Annotation [C10H19N5O]+, Rule of HR False"}, "num_peaks": "49", "compound_name": "Terbumeton", "retention_time": null, "retention_index": 1721.0, "precursor_mz": 225.15813, "collision_energy": "70eV", "peaks_json": [[68.02425, 3241046.0], [69.00823, 3203208.0], [69.06978, 3909390.0], [70.07763, 1072539.0], [71.06027, 1689189.0], [71.08543, 2489219.0], [82.03989, 1400733.0], [83.06025, 5056684.0], [84.04431, 3992539.0], [85.07592, 3659791.0], [85.10107, 4592372.0], [86.03476, 1565340.0], [94.00348, 864633.0], [96.05549, 3999113.0], [97.07593, 2157009.0], [97.1011, 2550219.0], [97.55536, 4262068.0], [98.03468, 2477155.0], [100.05038, 5870352.0], [111.05381, 10995317.0], [112.05038, 6452725.0], [115.08643, 2005076.0], [125.04565, 1571803.0], [126.05344, 3163076.0], [126.06599, 13275853.0], [127.06927, 1662572.0], [128.08162, 3016184.0], [136.08676, 3432391.0], [138.07719, 985622.0], [139.08504, 2703774.0], [140.05649, 5166549.0], [141.06429, 13562389.0], [142.07219, 1312876.0], [153.07689, 2262792.0], [154.07208, 45041368.0], [155.07546, 3578896.0], [167.09265, 1983993.0], [168.08786, 16019429.0], [169.09558, 80798384.0], [170.09889, 9169392.0], [178.10844, 885857.0], [182.1035, 1734943.0], [183.11128, 841088.0], [193.1082, 2034351.0], [194.1035, 1309275.0], [208.1191, 2368034.0], [210.13466, 83269656.0], [211.13805, 9524882.0], [225.15813, 7356352.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22O6", "inchikey": "JUVIOZPCNVVQFO-HBGVWJBISA-N", "inchi": "", "smiles": "CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03855": "Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "80.06201": "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.0542": "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True", "94.0777": "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10", "95.08548": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.10114": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "102.04626": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06198": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06984": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07767": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.08549": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "109.10116": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "113.13238": "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17", "115.05415": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.1011": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11671": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "129.06972": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08545": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.10109": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.03607": "Theoretical m/z 134.036231, Mass diff 0 (1.2 ppm), SMILES OC1=CC=CC=2OCCC1=2, Annotation [C8H8O2-2H]+, Rule of HR False", "135.11671": "Theoretical m/z 135.116821, Mass diff 0 (-0.82 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "137.1324": "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17", "147.06545": "Theoretical m/z 147.065734, Mass diff 0 (0 ppm), Formula C6H11O4", "147.11674": "Theoretical m/z 147.116819, Mass diff 0 (0.54 ppm), SMILES C=C(C)CCC=1C=CC=CC=1, Annotation [C11H14+H]+, Rule of HR True", "149.05959": "Theoretical m/z 149.059706, Mass diff 0 (0.78 ppm), SMILES O=CC=1C=CC=2OCCC=2(C=1), Annotation [C9H8O2+H]+, Rule of HR True", "149.13243": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "151.14806": "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19", "161.05957": "Theoretical m/z 161.059711, Mass diff 0 (0.88 ppm), SMILES OC1=CC=CC=2OC(C=C)CC1=2, Annotation [C10H10O2-H]+, Rule of HR True", "161.1324": "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17", "163.14803": "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19", "169.10126": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "173.13254": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.03886": "Theoretical m/z 175.038975, Mass diff 0 (0.66 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-7H]+, Rule of HR True", "175.14809": "Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19", "176.04684": "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-6H]+, Rule of HR False", "177.05456": "Theoretical m/z 177.054626, Mass diff 0 (0.37 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-5H]+, Rule of HR True", "179.17934": "Theoretical m/z 179.179976, Mass diff 0 (0 ppm), Formula C13H23", "191.07013": "Theoretical m/z 191.070276, Mass diff 0 (0.76 ppm), SMILES O(C=1C=C2OCCCC2(=CC=1(OC)))C, Annotation [C11H14O3-3H]+, Rule of HR True", "191.17928": "Theoretical m/z 191.179976, Mass diff 0 (0 ppm), Formula C14H23", "209.01137": "Theoretical m/z 209.008613, Mass diff -0.003 (0 ppm), Formula C9H5O6", "225.04286": "Theoretical m/z 225.039913, Mass diff -0.003 (0 ppm), Formula C10H9O6", "394.1413": "Theoretical m/z 394.141084, Mass diff 0 (0.55 ppm), SMILES O=C3C=5C=CC=1OC(C(=C)C)CC=1C=5(OC4COC2=CC(OC)=C(OC)C=C2C34), Annotation [C23H22O6]+, Rule of HR False"}, "num_peaks": "75", "compound_name": "Rotenone", "retention_time": null, "retention_index": 3213.7, "precursor_mz": 394.1413, "collision_energy": "70eV", "peaks_json": [[77.03855, 333858.0], [80.06201, 174363.0], [81.06986, 689261.0], [91.0542, 248058.0], [93.06988, 428032.0], [94.0777, 521220.0], [95.08548, 2166568.0], [97.10114, 635685.0], [98.10448, 225622.0], [102.04626, 138233.0], [103.05417, 446411.0], [104.06198, 159439.0], [105.06984, 240809.0], [106.07767, 250151.0], [107.08549, 394453.0], [109.10116, 430757.0], [110.10895, 398608.0], [112.12008, 208757.0], [113.13238, 356689.0], [115.05415, 232492.0], [121.1011, 760739.0], [123.11671, 484163.0], [126.13575, 211181.0], [129.06972, 135363.0], [131.08545, 516042.0], [133.10109, 244375.0], [134.03607, 163965.0], [135.11671, 153371.0], [136.12456, 468881.0], [137.1324, 185111.0], [138.1402, 500997.0], [147.06545, 575314.0], [147.11674, 486678.0], [149.05959, 557450.0], [149.13243, 1054182.0], [151.14806, 319378.0], [161.05957, 402959.0], [161.1324, 333876.0], [163.14803, 135078.0], [169.10126, 135197.0], [173.13254, 136599.0], [175.03886, 133182.0], [175.14809, 319855.0], [176.04684, 141719.0], [177.05456, 2532605.0], [179.17934, 261839.0], [181.19492, 267817.0], [184.08824, 134300.0], [191.07013, 7441212.0], [191.17928, 492541.0], [192.07793, 12469603.0], [193.08139, 1272201.0], [207.21068, 141538.0], [208.03099, 189864.0], [209.01137, 347181.0], [209.22642, 201961.0], [210.23418, 133566.0], [217.1951, 134636.0], [225.04286, 219970.0], [233.22633, 181135.0], [235.24205, 258281.0], [249.25755, 153322.0], [259.24197, 188776.0], [266.9989, 167096.0], [267.99851, 144434.0], [334.35998, 139131.0], [341.01746, 175825.0], [355.06952, 158517.0], [371.36783, 165968.0], [373.38281, 207009.0], [394.1413, 2272460.0], [395.1441, 542636.0], [400.98468, 216548.0], [454.45151, 134526.0], [474.51309, 205759.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H14Cl2N2O", "inchikey": "PZBPKYOVPCNPJY-UHFFFAOYSA-N", "inchi": "", "smiles": "C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.0229": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05418": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "102.04635": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "107.04907": "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.98389": "Theoretical m/z 108.983957, Mass diff 0 (0.61 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "109.06478": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "110.99952": "Theoretical m/z 110.999607, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06194": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "121.06469": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.99949": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.01503": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "129.04456": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "129.06973": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "135.08028": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "137.00261": "Theoretical m/z 137.00274, Mass diff 0 (0 ppm), Formula C10HO", "137.01515": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "158.97618": "Theoretical m/z 158.976276, Mass diff 0 (0.6 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "168.06816": "Theoretical m/z 168.068748, Mass diff 0 (0 ppm), Formula C11H8N2", "172.95552": "Theoretical m/z 172.955545, Mass diff 0 (0.14 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True", "176.02592": "Theoretical m/z 176.026702, Mass diff 0 (0 ppm), Formula C10H7ClN", "203.0369": "Theoretical m/z 203.037057, Mass diff 0 (0.77 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-3H]+, Rule of HR True", "205.0527": "Theoretical m/z 205.052707, Mass diff 0 (0.04 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-H]+, Rule of HR True", "215.00235": "Theoretical m/z 215.002491, Mass diff 0 (0.65 ppm), SMILES O(CC=C)CC=1C=CC(=CC=1Cl)Cl, Annotation [C10H10Cl2O-H]+, Rule of HR True", "240.02145": "Theoretical m/z 240.021561, Mass diff 0 (0.46 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC(=CC=2Cl)Cl, Annotation [C11H10Cl2N2]+, Rule of HR False", "242.01862": "Theoretical m/z 242.013944, Mass diff -0.005 (0 ppm), Formula C11H10Cl2NO", "261.07886": "Theoretical m/z 261.078907, Mass diff 0 (0.18 ppm), SMILES N=1C=CN(C=1)CC(OCC=C)C=2C=CC=CC=2Cl, Annotation [C14H15ClN2O-H]+, Rule of HR True"}, "num_peaks": "57", "compound_name": "Enilconazole", "retention_time": null, "retention_index": 2158.3, "precursor_mz": 296.04837, "collision_energy": "70eV", "peaks_json": [[73.02836, 73657.0], [75.0229, 161867.0], [81.06986, 395055.0], [89.03851, 143930.0], [91.05418, 138031.0], [99.0229, 150607.0], [99.04401, 151683.0], [101.05967, 70822.0], [102.04635, 330642.0], [107.04907, 84083.0], [108.98389, 120657.0], [109.06478, 121521.0], [110.99952, 115449.0], [114.0675, 83323.0], [115.05416, 243185.0], [116.06194, 88022.0], [121.06469, 142820.0], [122.99949, 107011.0], [125.01503, 108832.0], [125.05963, 121195.0], [129.04456, 97108.0], [129.06973, 125514.0], [135.08028, 80772.0], [136.00735, 190434.0], [137.00261, 187307.0], [137.01515, 435766.0], [138.9996, 254822.0], [139.01216, 205093.0], [140.04935, 90315.0], [149.02325, 151483.0], [158.97618, 1442028.0], [159.9796, 102208.0], [160.97324, 879113.0], [161.97655, 118529.0], [162.97024, 178419.0], [168.06816, 142765.0], [171.98398, 752238.0], [172.95552, 6895678.0], [173.95883, 996626.0], [173.98106, 456146.0], [174.95252, 4388656.0], [175.95584, 550967.0], [176.02592, 214400.0], [176.94954, 729650.0], [189.00444, 83937.0], [203.0369, 512942.0], [205.0527, 458732.0], [207.04964, 87725.0], [215.00235, 3063703.0], [216.0058, 271659.0], [216.9995, 2029979.0], [218.00275, 209716.0], [218.99651, 393925.0], [225.09052, 149396.0], [240.02145, 234586.0], [242.01862, 119773.0], [261.07886, 181976.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H6N2OS2", "inchikey": "UELITFHSCLAHKR-UHFFFAOYSA-N", "inchi": "", "smiles": "CSC(=O)C1=C2C(=CC=C1)N=NS2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"68.97928": "Theoretical m/z 68.979896, Mass diff 0 (0 ppm), Formula C3HS", "75.0229": "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "80.97931": "Theoretical m/z 80.979896, Mass diff 0 (0 ppm), Formula C4HS", "92.97931": "Theoretical m/z 92.979896, Mass diff 0 (0 ppm), Formula C5HS", "94.99492": "Theoretical m/z 94.995546, Mass diff 0 (0 ppm), Formula C5H3S", "104.97932": "Theoretical m/z 104.979346, Mass diff 0 (0.25 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-5H]+, Rule of HR True", "106.9949": "Theoretical m/z 106.994996, Mass diff 0 (0.9 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-3H]+, Rule of HR True", "121.01053": "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S", "134.98975": "Theoretical m/z 134.989908, Mass diff 0 (1.17 ppm), SMILES O=C(C1=CC=CC=C1)S, Annotation [C7H6OS-3H]+, Rule of HR True", "138.9669": "Theoretical m/z 138.967617, Mass diff 0 (0 ppm), Formula C6H3S2", "149.00546": "Theoretical m/z 149.005563, Mass diff 0 (0.69 ppm), SMILES O=C(C1=CC=CC=C1)SC, Annotation [C8H8OS-3H]+, Rule of HR True", "152.98254": "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2", "166.96188": "Theoretical m/z 166.961984, Mass diff 0 (0.62 ppm), SMILES O=C(C=1C=CC=CC=1S)S, Annotation [C7H6OS2-3H]+, Rule of HR True", "180.97748": "Theoretical m/z 180.97764, Mass diff 0 (0.88 ppm), SMILES O=C(C=1C=CC=CC=1S)SC, Annotation [C8H8OS2-3H]+, Rule of HR True"}, "num_peaks": "35", "compound_name": "Acibenzolar-S-methyl", "retention_time": null, "retention_index": 1900.6, "precursor_mz": 189.06958, "collision_energy": "70eV", "peaks_json": [[68.97928, 1441748.0], [75.0229, 643516.0], [77.03851, 468733.0], [80.97931, 3020607.0], [81.98711, 777270.0], [92.97931, 665013.0], [94.99492, 3446460.0], [104.97932, 519192.0], [105.98711, 770082.0], [106.9949, 11428787.0], [108.00269, 4021920.0], [108.99075, 855865.0], [109.10111, 489586.0], [110.01839, 451700.0], [121.01053, 1777947.0], [134.98975, 13126589.0], [135.9976, 7709681.0], [136.98555, 1188804.0], [137.99333, 451583.0], [138.9669, 7238242.0], [139.97026, 432759.0], [140.96266, 636458.0], [147.08026, 869596.0], [149.00546, 1296694.0], [152.98254, 11104459.0], [153.99037, 2129880.0], [154.97833, 1067059.0], [166.96188, 7186869.0], [167.96518, 649601.0], [168.95763, 673209.0], [180.97748, 35170308.0], [181.98511, 18940586.0], [182.97327, 4613394.0], [183.98112, 1579728.0], [189.06958, 567394.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H24N4O3S", "inchikey": "DSKJPMWIHSOYEA-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"68.02428": "Theoretical m/z 68.024322, Mass diff 0 (0.61 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True", "69.06982": "Theoretical m/z 69.069879, Mass diff 0 (0.85 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True", "71.08547": "Theoretical m/z 71.085529, Mass diff 0 (0.83 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True", "80.04942": "Theoretical m/z 80.049476, Mass diff 0 (0.7 ppm), SMILES NC(=CCC)C, Annotation [C5H11N-5H]+, Rule of HR True", "81.04468": "Theoretical m/z 81.044723, Mass diff 0 (0.53 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-5H]+, Rule of HR True", "82.06505": "Theoretical m/z 82.065125, Mass diff 0 (-0.91 ppm), SMILES C[N+]1=CC=CC1, Annotation [C5H8N]+, Rule of HR True", "92.062": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06986": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "96.04433": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "108.01128": "Theoretical m/z 108.011379, Mass diff 0 (0.92 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", "109.076": "Theoretical m/z 109.076021, Mass diff 0 (0.19 ppm), SMILES N(=CNCC)C(=C)C, Annotation [C6H12N2-3H]+, Rule of HR True", "110.07116": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "120.05544": "Theoretical m/z 120.057515, Mass diff 0.002 (0 ppm), Formula C8H8O", "121.07592": "Theoretical m/z 121.076026, Mass diff 0 (0.88 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-5H]+, Rule of HR True", "122.07112": "Theoretical m/z 122.071273, Mass diff 0 (1.25 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True", "123.09154": "Theoretical m/z 123.091676, Mass diff 0 (1.11 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-3H]+, Rule of HR True", "125.06948": "Theoretical m/z 125.071488, Mass diff 0.001 (0 ppm), Formula C6H9N2O", "136.08684": "Theoretical m/z 136.086918, Mass diff 0 (0.57 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3-H]+, Rule of HR True", "138.10248": "Theoretical m/z 138.102568, Mass diff 0 (0.63 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3+H]+, Rule of HR True", "139.07387": "Theoretical m/z 139.074017, Mass diff 0 (1.06 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-4H]+, Rule of HR False", "140.10689": "Theoretical m/z 140.106983, Mass diff 0 (0.66 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True", "141.0228": "Theoretical m/z 141.023492, Mass diff 0 (0 ppm), Formula C4H5N4S", "142.04329": "Theoretical m/z 142.043893, Mass diff 0 (0 ppm), Formula C5H8N3S", "148.08672": "Theoretical m/z 148.086923, Mass diff 0 (1.37 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True", "149.07094": "Theoretical m/z 149.071488, Mass diff 0 (0 ppm), Formula C8H9N2O", "150.10251": "Theoretical m/z 150.102573, Mass diff 0 (0.42 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "152.08171": "Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1)C)NCC, Annotation [C7H11N3O-H]+, Rule of HR True", "153.02283": "Theoretical m/z 153.023492, Mass diff 0 (0 ppm), Formula C5H5N4S", "164.08185": "Theoretical m/z 164.081842, Mass diff 0 (0.05 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-3H]+, Rule of HR True", "165.10226": "Theoretical m/z 165.102237, Mass diff 0 (0.14 ppm), SMILES OC1=NC=NC(=C1CCCC)C, Annotation [C9H14N2O-H]+, Rule of HR True", "166.09743": "Theoretical m/z 166.097492, Mass diff 0 (0.37 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-H]+, Rule of HR True", "178.09741": "Theoretical m/z 178.097482, Mass diff 0 (0.4 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-3H]+, Rule of HR True", "180.11302": "Theoretical m/z 180.113132, Mass diff 0 (0.62 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-H]+, Rule of HR True", "192.11308": "Theoretical m/z 192.113138, Mass diff 0 (0.3 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NC, Annotation [C10H17N3O-3H]+, Rule of HR True", "192.14941": "Theoretical m/z 192.149524, Mass diff 0 (0.6 ppm), SMILES N1=CC(=C(N=C1NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True", "193.14471": "Theoretical m/z 193.145322, Mass diff 0 (0 ppm), Formula C10H17N4", "203.04837": "Theoretical m/z 203.048486, Mass diff 0 (0.57 ppm), SMILES O=S(=O)(OC(=N)C(=CC)C)N(C)C, Annotation [C7H14N2O3S-3H]+, Rule of HR True", "206.12869": "Theoretical m/z 206.129337, Mass diff 0 (0 ppm), Formula C11H16N3O", "208.14435": "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NCC, Annotation [C11H19N3O-H]+, Rule of HR True", "213.10425": "Theoretical m/z 213.102788, Mass diff -0.002 (0 ppm), Formula C13H13N2O", "228.04352": "Theoretical m/z 228.043741, Mass diff 0 (0.97 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-3H]+, Rule of HR True", "230.05931": "Theoretical m/z 230.059391, Mass diff 0 (0.35 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-H]+, Rule of HR True", "273.10129": "Theoretical m/z 273.101581, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)N)NC, Annotation [C10H18N4O3S-H]+, Rule of HR True", "301.13257": "Theoretical m/z 301.132892, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)NC, Annotation [C12H22N4O3S-H]+, Rule of HR True", "316.15631": "Theoretical m/z 316.156373, Mass diff 0 (0.2 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)N(C)C, Annotation [C13H24N4O3S]+, Rule of HR False"}, "num_peaks": "60", "compound_name": "Bupirimate", "retention_time": null, "retention_index": 2206.2, "precursor_mz": 316.15631, "collision_energy": "70eV", "peaks_json": [[68.02428, 391335.0], [69.06982, 665611.0], [71.08547, 698228.0], [80.04942, 477725.0], [81.04468, 1185533.0], [82.06505, 804018.0], [92.062, 596825.0], [93.06986, 568595.0], [96.04433, 5990234.0], [108.01128, 4199418.0], [109.076, 5564672.0], [110.07116, 1559772.0], [120.05544, 566286.0], [121.07592, 609928.0], [122.07112, 1603551.0], [123.09154, 2136675.0], [125.06948, 843331.0], [136.08684, 673610.0], [137.08202, 728046.0], [138.10248, 7999061.0], [139.07387, 1734446.0], [139.10579, 730236.0], [140.10689, 1115850.0], [141.0228, 450097.0], [142.04329, 723655.0], [148.08672, 703084.0], [149.07094, 476097.0], [150.10251, 8626553.0], [151.07399, 729890.0], [151.1058, 1906761.0], [152.08171, 1150026.0], [153.02283, 407374.0], [164.08185, 5859460.0], [165.10226, 5415672.0], [166.09743, 16583645.0], [167.10075, 2375227.0], [178.09741, 1842205.0], [180.11302, 1389729.0], [184.06511, 444855.0], [192.11308, 1191332.0], [192.14941, 4699605.0], [193.14471, 28397720.0], [194.148, 4174560.0], [203.04837, 1124663.0], [206.12869, 619707.0], [208.14435, 38982920.0], [209.14763, 5889499.0], [210.15059, 421282.0], [212.0963, 996508.0], [213.10425, 687338.0], [224.09631, 707638.0], [228.04352, 1122132.0], [230.05931, 4356083.0], [273.10129, 27072556.0], [274.10495, 2763493.0], [275.09714, 1297058.0], [301.13257, 1464476.0], [316.15631, 8799023.0], [317.15994, 1180201.0], [318.15164, 455789.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H23N3OS", "inchikey": "PRLVTUNWOQKEAI-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"69.00826": "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O", "69.06979": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07765": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.99017": "Theoretical m/z 71.990243, Mass diff 0 (1.02 ppm), SMILES N=CSC, Annotation [C2H5NS-3H]+, Rule of HR True", "72.08067": "Theoretical m/z 72.080772, Mass diff 0 (-1.42 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True", "77.03848": "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04633": "Theoretical m/z 78.046403, Mass diff 0 (0.93 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "79.05415": "Theoretical m/z 79.054228, Mass diff 0 (0.98 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "83.06027": "Theoretical m/z 83.060373, Mass diff 0 (1.24 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True", "84.04433": "Theoretical m/z 84.044389, Mass diff 0 (0.7 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-3H]+, Rule of HR True", "85.07594": "Theoretical m/z 85.076023, Mass diff 0 (0.97 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "85.10109": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "85.96941": "Theoretical m/z 85.969512, Mass diff 0 (1.19 ppm), SMILES O=CNCS, Annotation [C2H5NOS-5H]+, Rule of HR True", "87.00107": "Theoretical m/z 87.001694, Mass diff 0 (0 ppm), Formula C2H3N2S", "91.05416": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.062": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.05724": "Theoretical m/z 93.057297, Mass diff 0 (0.62 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "94.06505": "Theoretical m/z 94.065123, Mass diff 0 (0.77 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N+H]+, Rule of HR True", "95.08544": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.07595": "Theoretical m/z 97.076021, Mass diff 0 (0.73 ppm), SMILES N(=CN)C(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True", "98.09634": "Theoretical m/z 98.096428, Mass diff 0 (-0.9 ppm), SMILES C[N+]1=CCCCC1, Annotation [C6H12N]+, Rule of HR True", "100.02142": "Theoretical m/z 100.021547, Mass diff 0 (1.27 ppm), SMILES N(=CS)C(C)C, Annotation [C4H9NS-3H]+, Rule of HR True", "102.99598": "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS", "104.04937": "Theoretical m/z 104.049478, Mass diff 0 (1.04 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "105.0572": "Theoretical m/z 105.057303, Mass diff 0 (0.98 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-2H]+, Rule of HR False", "106.06498": "Theoretical m/z 106.065128, Mass diff 0 (1.4 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-H]+, Rule of HR True", "107.07278": "Theoretical m/z 107.072953, Mass diff 0 (1.62 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N]+, Rule of HR False", "109.01055": "Theoretical m/z 109.011196, Mass diff 0 (0 ppm), Formula C6H5S", "111.05518": "Theoretical m/z 111.055289, Mass diff 0 (0.98 ppm), SMILES O=C(NC)NC(C)C, Annotation [C5H12N2O-5H]+, Rule of HR True", "114.03712": "Theoretical m/z 114.037195, Mass diff 0 (0.65 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-3H]+, Rule of HR True", "115.03233": "Theoretical m/z 115.032441, Mass diff 0 (0.97 ppm), SMILES N=C(NC(C)C)S, Annotation [C4H10N2S-3H]+, Rule of HR True", "116.0527": "Theoretical m/z 116.052845, Mass diff 0 (1.25 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-H]+, Rule of HR True", "117.06972": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.05237": "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2", "125.1072": "Theoretical m/z 125.107324, Mass diff 0 (0.99 ppm), SMILES N(=CNCC)C(C)(C)C, Annotation [C7H16N2-3H]+, Rule of HR True", "129.06966": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.08839": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "136.02141": "Theoretical m/z 136.021539, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-3H]+, Rule of HR True", "138.037": "Theoretical m/z 138.037189, Mass diff 0 (1.37 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-H]+, Rule of HR True", "139.12282": "Theoretical m/z 139.122979, Mass diff 0 (1.15 ppm), SMILES N(=CNC(C)C)C(C)(C)C, Annotation [C8H18N2-3H]+, Rule of HR True", "157.07927": "Theoretical m/z 157.0794, Mass diff 0 (0.83 ppm), SMILES N(=C(NCC)S)C(C)(C)C, Annotation [C7H16N2S-3H]+, Rule of HR True", "160.05037": "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O", "161.09587": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "171.09488": "Theoretical m/z 171.095041, Mass diff 0 (0.94 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-3H]+, Rule of HR True", "172.10262": "Theoretical m/z 172.102866, Mass diff 0 (1.43 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-2H]+, Rule of HR False", "174.06598": "Theoretical m/z 174.066737, Mass diff 0 (0 ppm), Formula C9H8N3O", "175.08643": "Theoretical m/z 175.086587, Mass diff 0 (0.9 ppm), SMILES O=C(NC1=CC=CC=C1)NC(C)C, Annotation [C10H14N2O-3H]+, Rule of HR True", "185.11054": "Theoretical m/z 185.110696, Mass diff 0 (0.84 ppm), SMILES N(=C(NC(C)C)SC)C(C)(C)C, Annotation [C9H20N2S-3H]+, Rule of HR True", "189.10205": "Theoretical m/z 189.102243, Mass diff 0 (1.02 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-3H]+, Rule of HR True", "190.10986": "Theoretical m/z 190.110068, Mass diff 0 (1.09 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-2H]+, Rule of HR False", "193.04285": "Theoretical m/z 193.043003, Mass diff 0 (0.79 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=N, Annotation [C9H10N2OS-H]+, Rule of HR True", "193.10103": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "216.11304": "Theoretical m/z 216.113138, Mass diff 0 (0.45 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-3H]+, Rule of HR True", "218.12866": "Theoretical m/z 218.128788, Mass diff 0 (0.59 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-H]+, Rule of HR True", "249.10548": "Theoretical m/z 249.10561, Mass diff 0 (0.52 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=NC(C)(C)C, Annotation [C13H18N2OS-H]+, Rule of HR True", "290.13165": "Theoretical m/z 290.13216, Mass diff 0.001 (1.76 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2CC, Annotation [C15H21N3OS-H]+, Rule of HR True", "305.15527": "Theoretical m/z 305.15564, Mass diff 0 (1.21 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2C(C)C, Annotation [C16H23N3OS]+, Rule of HR False"}, "num_peaks": "82", "compound_name": "Buprofezin", "retention_time": null, "retention_index": 2197.8, "precursor_mz": 305.15527, "collision_energy": "70eV", "peaks_json": [[69.00826, 1355196.0], [69.06979, 1294869.0], [70.07765, 655866.0], [71.99017, 650607.0], [72.08067, 485708.0], [75.01368, 3842790.0], [77.03848, 10972081.0], [78.04633, 1617477.0], [79.05415, 1252347.0], [83.06027, 19009264.0], [84.04433, 7308419.0], [85.07594, 857691.0], [85.10109, 863083.0], [85.96941, 2057480.0], [87.00107, 815754.0], [89.02927, 647408.0], [91.05416, 4251626.0], [92.062, 717069.0], [93.05724, 1367939.0], [94.06505, 868213.0], [95.08544, 439542.0], [97.07595, 1327317.0], [98.0838, 658472.0], [98.09634, 1650335.0], [100.02142, 13444122.0], [101.02482, 798038.0], [101.98814, 2186888.0], [102.01726, 680412.0], [102.99598, 1982333.0], [104.04937, 21201032.0], [105.0572, 38263748.0], [106.06498, 27043344.0], [107.07278, 4008059.0], [109.01055, 645728.0], [111.05518, 618006.0], [114.03712, 547805.0], [115.03233, 12451006.0], [116.0527, 6254160.0], [117.06972, 882516.0], [118.05237, 1127110.0], [119.03644, 13264936.0], [120.03978, 1249149.0], [125.1072, 3025172.0], [129.06966, 952640.0], [130.07754, 468043.0], [131.07619, 8989051.0], [132.08072, 2154241.0], [133.08839, 1222442.0], [136.02141, 1549116.0], [138.037, 425733.0], [139.12282, 2748517.0], [140.1306, 4615958.0], [157.07927, 6574844.0], [158.05064, 1341797.0], [160.05037, 1083310.0], [161.09587, 450188.0], [171.09488, 17857656.0], [172.10262, 19588170.0], [173.10608, 2442936.0], [174.06598, 559025.0], [174.09853, 1518946.0], [175.08643, 39715440.0], [176.08974, 4391454.0], [185.11054, 3581876.0], [189.10205, 600066.0], [190.10986, 6276612.0], [191.11319, 695721.0], [192.03493, 2503641.0], [193.04285, 3629699.0], [193.10103, 797642.0], [194.04613, 411611.0], [216.11304, 1343350.0], [218.12866, 690327.0], [230.12862, 1520914.0], [248.09746, 5890144.0], [249.10548, 10520900.0], [250.10876, 1654261.0], [251.10147, 500988.0], [263.10828, 914593.0], [277.16052, 1711819.0], [290.13165, 473473.0], [305.15527, 1771183.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H13NO2S", "inchikey": "GYSSRZJIHXQEHQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(SCCO1)C(=O)NC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "86.98994": "Theoretical m/z 86.989915, Mass diff 0 (0.28 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True", "91.05427": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.04949": "Theoretical m/z 92.049472, Mass diff 0 (0.19 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True", "93.05735": "Theoretical m/z 93.057297, Mass diff 0 (0.56 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "115.05425": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "132.04439": "Theoretical m/z 132.044397, Mass diff 0 (0.05 ppm), SMILES O=C(NC1=CC=CC=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True", "143.01614": "Theoretical m/z 143.016132, Mass diff 0 (0.06 ppm), SMILES O=CC1=C(OCCS1)C, Annotation [C6H8O2S-H]+, Rule of HR True", "175.06284": "Theoretical m/z 175.062781, Mass diff 0 (0.34 ppm), SMILES O=C(C=C(O)C)NC1=CC=CC=C1, Annotation [C10H11NO2-2H]+, Rule of HR False", "235.06619": "Theoretical m/z 235.066148, Mass diff 0 (0.18 ppm), SMILES O=C(NC1=CC=CC=C1)C2=C(OCCS2)C, Annotation [C12H13NO2S]+, Rule of HR False"}, "num_peaks": "20", "compound_name": "Carboxin", "retention_time": null, "retention_index": 2221.0, "precursor_mz": 235.06619, "collision_energy": "70eV", "peaks_json": [[77.03858, 2239056.0], [86.98994, 21825602.0], [87.99775, 1982824.0], [88.98571, 1033768.0], [91.05427, 1041453.0], [92.04949, 1756900.0], [93.05735, 2717821.0], [115.05425, 1569090.0], [132.04439, 4252006.0], [142.00845, 1473116.0], [143.01614, 93770976.0], [144.01938, 6343194.0], [145.01186, 4541606.0], [175.06284, 991771.0], [190.00829, 1004105.0], [218.03969, 13584838.0], [219.04314, 1551567.0], [235.06619, 40728060.0], [236.06963, 5109536.0], [237.0619, 2110238.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H18O5S", "inchikey": "IRCMYGHHKLLGHV-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08549": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04637": "Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "78.98478": "Theoretical m/z 78.984829, Mass diff 0 (0.62 ppm), SMILES O=S(=O)C, Annotation [CH4O2S-H]+, Rule of HR True", "79.05419": "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "85.10114": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "89.03854": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.0542": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06988": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04129": "Theoretical m/z 94.041313, Mass diff 0 (-0.25 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08549": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "103.05418": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06198": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06984": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04907": "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "109.06477": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "115.05416": "Theoretical m/z 115.054229, Mass diff 0 (0.6 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True", "117.06976": "Theoretical m/z 117.069879, Mass diff 0 (1.02 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.04909": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "121.0647": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.07252": "Theoretical m/z 122.073165, Mass diff 0 (0 ppm), Formula C8H10O", "123.04393": "Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2", "131.04909": "Theoretical m/z 131.049148, Mass diff 0 (0.44 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-5H]+, Rule of HR True", "133.0647": "Theoretical m/z 133.064798, Mass diff 0 (0.73 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True", "134.07248": "Theoretical m/z 134.072623, Mass diff 0 (1.06 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-2H]+, Rule of HR False", "135.08031": "Theoretical m/z 135.080448, Mass diff 0 (1.02 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True", "136.05182": "Theoretical m/z 136.052429, Mass diff 0 (0 ppm), Formula C8H8O2", "137.05962": "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2", "143.04909": "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O", "147.04392": "Theoretical m/z 147.044051, Mass diff 0 (0.89 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-5H]+, Rule of HR True", "149.05966": "Theoretical m/z 149.059701, Mass diff 0 (0.28 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-3H]+, Rule of HR True", "150.06746": "Theoretical m/z 150.067526, Mass diff 0 (0.44 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-2H]+, Rule of HR False", "161.0596": "Theoretical m/z 161.059701, Mass diff 0 (0.63 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-3H]+, Rule of HR True", "163.07518": "Theoretical m/z 163.075351, Mass diff 0 (1.05 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-H]+, Rule of HR True", "179.07016": "Theoretical m/z 179.07027, Mass diff 0 (0.62 ppm), SMILES OC=1C=CC=2OC(O)C(C=2(C=1))(C)C, Annotation [C10H12O3-H]+, Rule of HR True", "201.02148": "Theoretical m/z 201.02161, Mass diff 0 (0.65 ppm), SMILES O=S(=O)(OC1=CC=C(OC)C=C1)C, Annotation [C8H10O4S-H]+, Rule of HR True", "207.1015": "Theoretical m/z 207.101566, Mass diff 0 (0.32 ppm), SMILES OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C, Annotation [C12H16O3-H]+, Rule of HR True", "241.05273": "Theoretical m/z 241.052906, Mass diff 0 (0.73 ppm), SMILES O=S(=O)(OC=1C=CC=2OCC(C=2(C=1))(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True", "286.08679": "Theoretical m/z 286.086945, Mass diff 0 (0.54 ppm), SMILES O=S(=O)(OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C)C, Annotation [C13H18O5S]+, Rule of HR False"}, "num_peaks": "51", "compound_name": "Ethofumesate", "retention_time": null, "retention_index": 1954.4, "precursor_mz": 286.08679, "collision_energy": "70eV", "peaks_json": [[71.08549, 865761.0], [77.03853, 5498833.0], [78.04637, 1365246.0], [78.98478, 842250.0], [79.05419, 8883836.0], [80.05753, 715402.0], [81.06986, 2676462.0], [85.10114, 903865.0], [89.03854, 916264.0], [91.0542, 9292769.0], [92.05755, 869818.0], [93.06988, 864479.0], [94.04129, 1084918.0], [95.08549, 1106636.0], [103.05418, 4161526.0], [104.06198, 700341.0], [105.06984, 18797736.0], [106.07318, 1884048.0], [107.04907, 2753994.0], [109.06477, 3306380.0], [115.05416, 9099168.0], [116.05748, 1180992.0], [117.06976, 839588.0], [119.04909, 2023699.0], [121.0647, 1611190.0], [122.07252, 2102409.0], [123.04393, 3274576.0], [131.04909, 642230.0], [133.0647, 24673474.0], [134.07248, 4586672.0], [135.08031, 2949821.0], [136.05182, 666832.0], [137.05962, 36075832.0], [138.06293, 3112914.0], [143.04909, 3782752.0], [147.04392, 2326643.0], [149.05966, 1580306.0], [150.06746, 1115881.0], [161.0596, 63782424.0], [162.06293, 8898819.0], [163.07518, 10025008.0], [164.07861, 1258435.0], [179.07016, 24611972.0], [180.07346, 2499862.0], [201.02148, 1562419.0], [207.1015, 58338612.0], [208.1048, 7812916.0], [241.05273, 3867648.0], [286.08679, 18776166.0], [287.09027, 2537814.0], [288.0824, 1036230.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H17N3OS", "inchikey": "LMVPQMGRYSRMIW-KRWDZBQOSA-N", "inchi": "", "smiles": "CC1(C(=O)N(C(=N1)SC)NC2=CC=CC=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"69.06982": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "71.08547": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04636": "Theoretical m/z 78.046403, Mass diff 0 (0.55 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "79.05417": "Theoretical m/z 79.054228, Mass diff 0 (0.73 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "85.10111": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "91.04161": "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "92.04941": "Theoretical m/z 92.049472, Mass diff 0 (0.68 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True", "93.05727": "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "99.11674": "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15", "102.04636": "Theoretical m/z 102.046398, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False", "103.05415": "Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.06195": "Theoretical m/z 104.062048, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-2H]+, Rule of HR False", "105.06982": "Theoretical m/z 105.069873, Mass diff 0 (0.51 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True", "106.06507": "Theoretical m/z 106.065128, Mass diff 0 (0.55 ppm), SMILES NCC1=CC=CC=C1, Annotation [C7H9N-H]+, Rule of HR True", "113.13237": "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17", "118.06498": "Theoretical m/z 118.065126, Mass diff 0 (1.23 ppm), SMILES NC(C1=CC=CC=C1)C, Annotation [C8H11N-3H]+, Rule of HR True", "119.06025": "Theoretical m/z 119.060373, Mass diff 0 (1.03 ppm), SMILES C1=CC=C(C=C1)NNC, Annotation [C7H10N2-3H]+, Rule of HR True", "121.01054": "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S", "129.04457": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "130.06502": "Theoretical m/z 130.065118, Mass diff 0 (0.75 ppm), SMILES N(=C)C(C1=CC=CC=C1)C, Annotation [C9H11N-3H]+, Rule of HR True", "131.06024": "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2", "133.06467": "Theoretical m/z 133.064792, Mass diff 0 (0.92 ppm), SMILES O=CC(C1=CC=CC=C1)C, Annotation [C9H10O-H]+, Rule of HR True", "146.05989": "Theoretical m/z 146.060037, Mass diff 0 (1.01 ppm), SMILES O=C(N)C(C1=CC=CC=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True", "162.03708": "Theoretical m/z 162.037195, Mass diff 0 (0.71 ppm), SMILES N(=CS)C(C1=CC=CC=C1)C, Annotation [C9H11NS-3H]+, Rule of HR True", "163.03226": "Theoretical m/z 163.032994, Mass diff 0 (0 ppm), Formula C8H7N2S", "180.0806": "Theoretical m/z 180.08078, Mass diff 0 (-1 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "191.06355": "Theoretical m/z 191.063745, Mass diff 0 (1.02 ppm), SMILES N(=C(N)SC)C(C1=CC=CC=C1)C, Annotation [C10H14N2S-3H]+, Rule of HR True", "194.09631": "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N", "206.07457": "Theoretical m/z 206.07464, Mass diff 0 (0.34 ppm), SMILES N(=C(NN)SC)C(C1=CC=CC=C1)C, Annotation [C10H15N3S-3H]+, Rule of HR True", "209.10724": "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2", "223.08647": "Theoretical m/z 223.086587, Mass diff 0 (0.53 ppm), SMILES O=C(NNC1=CC=CC=C1)CC2=CC=CC=C2, Annotation [C14H14N2O-3H]+, Rule of HR True", "237.10208": "Theoretical m/z 237.102243, Mass diff 0 (0.69 ppm), SMILES 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m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06204": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06984": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07754": "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H10", "inchikey": "CWRYPZZKDGJXCA-UHFFFAOYSA-N", "smiles": "C1CC2=C3C1=CC=CC3=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "86.01508": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02293": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "151.05418": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06969": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "154.07741": "Theoretical m/z 154.077698, Mass diff 0 (1.87 ppm), SMILES C=1C=C2C=CC=C3C2=C(C1)CC3, Annotation [C12H10]+, Rule of HR False"}, "num_peaks": "18", "compound_name": "Acenaphthene", "retention_time": null, "retention_index": 1528.3, "precursor_mz": 154.07741, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01509, 295758.0], [75.02295, 509657.0], [76.03075, 1635356.0], [76.53242, 205544.0], [86.01508, 191522.0], [87.02293, 327509.0], [98.01508, 227977.0], [126.04635, 562426.0], [150.04636, 1619866.0], [151.05418, 1937000.0], [152.06194, 9114349.0], [153.06969, 18918992.0], [154.07741, 12248891.0], [155.0808, 1483779.0], [165.06972, 206834.0], [167.08536, 417705.0], [169.06462, 800183.0], [179.0602, 516826.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02299": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "87.02298": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03079": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03863": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "176.06194": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07756": "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], [101.03863, 381288.0], [150.04642, 86059.0], [174.04634, 246963.0], [176.06194, 141676.0], [198.0464, 244370.0], [199.05429, 285767.0], [200.06207, 1958890.0], [201.06982, 1103710.0], [202.07756, 8104188.0], [203.08084, 1377015.0], [204.08421, 98067.0], [219.08043, 186623.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"87.02299": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.0308": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03864": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07759": "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"88.03077": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "101.03861": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06976": "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True", "176.06192": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "189.06972": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06986": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "213.06973": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.08548": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "227.08588": "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11", "230.10886": "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[88.03077, 233962.0], [101.03861, 353544.0], [113.03854, 437845.0], [115.05423, 690291.0], [128.062, 293046.0], [151.05412, 266397.0], [152.06195, 961184.0], [153.06976, 409346.0], [176.06192, 232793.0], [189.06972, 408734.0], [200.0619, 342984.0], [201.06986, 238974.0], [202.07758, 1292332.0], [203.08093, 374439.0], [213.06973, 256631.0], [215.08548, 1220866.0], [216.08881, 217320.0], [224.062, 181393.0], [226.07771, 1503774.0], [227.08588, 1198323.0], [228.09344, 2885510.0], [229.10123, 1791323.0], [230.10886, 17890056.0], [231.11214, 3536976.0], [232.11542, 320231.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "163.05408": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05406": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06969": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06973": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "233.04245": "Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S", "234.04965": "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False"}, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"163.05414": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05412": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06975": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "211.05426": "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7", "213.0699": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.0855": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "216.09326": "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "FTOVXSOBNPWTSH-UHFFFAOYSA-N", "smiles": "C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"113.03859": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "223.05458": "Theoretical m/z 223.054775, Mass diff 0 (0 ppm), Formula C18H7", "225.07063": "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9", "249.07106": "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9", "252.09328": "Theoretical m/z 252.093354, Mass diff 0 (0.29 ppm), SMILES C=1C=CC2=C(C1)C=C3C4=CC=CC=C4C5=CC=CC2=C53, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Benzofluoranthene", "retention_time": null, "retention_index": 2770.0, "precursor_mz": 252.09328, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[112.03078, 92832.0], [113.03859, 111932.0], [124.03081, 93226.0], [126.04643, 123459.0], [126.5481, 43989.0], [222.04648, 29360.0], [223.05458, 29402.0], [224.06206, 107836.0], [225.04291, 45245.0], [225.07063, 30771.0], [226.07773, 74947.0], [249.07106, 46911.0], [250.07774, 435201.0], [252.09328, 2652227.0], [253.0966, 577732.0], [254.09994, 44174.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "HAXBIWFMXWRORI-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=C2C=C1)C1=C2C3=CC=CC2=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"113.03858": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "125.03863": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "225.0706": "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9", "249.07095": "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9", "252.09329": "Theoretical m/z 252.093354, Mass diff 0 (0.25 ppm), SMILES C=1C=CC=2C=C3C4=CC=CC5=CC=CC(C3=CC2C1)=C54, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "18", "compound_name": "Benzo(k)fluoranthene", "retention_time": null, "retention_index": 2777.2, "precursor_mz": 252.09329, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[112.03078, 43044.0], [113.03858, 75085.0], [124.03078, 45022.0], [125.03863, 78398.0], [126.04642, 94362.0], [126.5481, 27102.0], [222.04645, 16068.0], [224.06206, 60746.0], [225.04289, 19883.0], [225.0706, 22970.0], [226.07776, 28424.0], [248.06213, 85720.0], [249.07095, 36042.0], [250.07776, 357881.0], [251.08008, 71136.0], [252.09329, 1507960.0], [253.09663, 333537.0], [254.09987, 34334.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H12", "inchikey": "SXQBHARYMNFBPS-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC2=C4C(C=CC(C=C1)=C34)=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "125.03858": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "137.03859": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "273.07108": "Theoretical m/z 273.070425, Mass diff -0.001 (0 ppm), Formula C22H9", "276.09332": "Theoretical m/z 276.093354, Mass diff 0 (0.12 ppm), SMILES C1=CC=C2C(=C1)C3=CC=C4C=CC5=CC=CC=6C=C2C3=C4C56, Annotation [C22H12]+, Rule of HR False"}, "num_peaks": "22", "compound_name": "Indeno[1,2,3-cd]pyrene", "retention_time": null, "retention_index": 3177.0, "precursor_mz": 276.09332, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[95.08554, 20412.0], [124.03075, 22679.0], [125.03858, 16093.0], [136.03075, 39462.0], [136.53239, 12619.0], [137.03859, 85814.0], [137.54018, 11865.0], [138.04637, 50505.0], [138.54802, 24913.0], [225.04285, 90200.0], [227.02208, 36290.0], [239.09486, 10575.0], [248.06212, 22915.0], [265.01981, 10364.0], [266.99915, 13104.0], [272.06207, 55232.0], [273.07108, 19727.0], [274.07782, 190377.0], [275.08582, 65296.0], [276.09332, 1030151.0], [277.09662, 241507.0], [300.06079, 11698.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H14", "inchikey": "LHRCREOYAASXPZ-UHFFFAOYSA-N", "smiles": "C1=CC2=CC=C3C=C4C(C=CC5=CC=CC=C45)=CC3=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"113.03861": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "125.0386": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "137.03862": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "139.05423": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "278.10898": "Theoretical m/z 278.10901, Mass diff 0 (0.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=C4C(C=CC=5C=CC=CC54)=CC32, Annotation [C22H14]+, Rule of HR False"}, "num_peaks": "22", "compound_name": "Dibenzanthracene", "retention_time": null, "retention_index": 3190.5, "precursor_mz": 278.10898, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[112.03078, 35542.0], [113.03861, 57361.0], [124.03078, 50346.0], [125.0386, 90574.0], [126.04641, 48964.0], [137.03862, 111686.0], [137.54018, 35297.0], [138.04643, 203273.0], [138.54787, 45930.0], [139.05423, 182813.0], [139.55591, 42422.0], [209.01161, 45566.0], [248.06212, 52585.0], [250.07777, 82835.0], [252.09337, 49835.0], [274.07788, 170654.0], [275.08099, 59949.0], [276.09341, 448922.0], [277.0958, 79173.0], [278.10898, 3045891.0], [279.11237, 717099.0], [280.11584, 67309.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9Cl5O", "inchikey": "UOAMTSKGCBMZTC-UHFFFAOYSA-N", "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "78.0464": "Theoretical m/z 78.046403, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "79.05421": "Theoretical m/z 79.054228, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "88.03069": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "95.0491": "Theoretical m/z 95.049141, Mass diff 0 (-0.43 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "103.0542": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06203": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "107.04919": "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "116.06201": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "121.06471": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "129.01012": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "138.99445": "Theoretical m/z 138.994516, Mass diff 0 (0.47 ppm), SMILES *C(*)(O)C1=CC=C(Cl)C=C1, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00565": "Theoretical m/z 139.008131, Mass diff 0.002 (0 ppm), Formula C5H9Cl2", "163.05411": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "176.06165": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03062": "Theoretical m/z 199.030908, Mass diff 0 (1.45 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C2=CC=C(Cl)C=C2, Annotation [C13H11Cl-3H]+, Rule of HR True", "251.00234": "Theoretical m/z 251.002491, Mass diff 0 (0.6 ppm), SMILES *C(O)(C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2, Annotation [C13H10Cl2O-H]+, Rule of HR True"}, "num_peaks": "68", "compound_name": "Dicofol", "retention_time": null, "retention_index": 2379.7, "precursor_mz": 360.62118, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07758, 1205.0], [73.04679, 1618.0], [74.01508, 6661.0], [75.02293, 13629.0], [78.0464, 5633.0], [79.05421, 6749.0], [79.92561, 4789.0], [81.52682, 3711.0], [81.92353, 1082.0], [82.53467, 1126.0], [88.03069, 1627.0], [93.9413, 1127.0], [95.0491, 2073.0], [95.08553, 2939.0], [98.01522, 1558.0], [103.0542, 2460.0], [104.06203, 1110.0], [106.07768, 1781.0], [107.04919, 1401.0], [112.00734, 1397.0], [116.06201, 2173.0], [118.99774, 1106.0], [119.08553, 1127.0], [120.97711, 1315.0], [121.06471, 2671.0], [123.11658, 1300.0], [126.04638, 2864.0], [129.01012, 5372.0], [133.01318, 2948.0], [135.0625, 2520.0], [135.1167, 2172.0], [138.99445, 45070.0], [139.00565, 8682.0], [140.9915, 26059.0], [142.00615, 1749.0], [147.08018, 2601.0], [150.04419, 2930.0], [153.00326, 1740.0], [155.08543, 1849.0], [159.11668, 1461.0], [163.05411, 13876.0], [164.06198, 9135.0], [168.08856, 1454.0], [169.03448, 2253.0], [171.95169, 1244.0], [175.14772, 1364.0], [176.06165, 9902.0], [196.97522, 1360.0], [199.03062, 14723.0], [221.08421, 2564.0], [223.06361, 1133.0], [225.04277, 7546.0], [228.02126, 3568.0], [229.00108, 2533.0], [230.99824, 1117.0], [251.00234, 104885.0], [251.85996, 1664.0], [252.99939, 65587.0], [254.00272, 10181.0], [265.0195, 1496.0], [266.99884, 2730.0], [281.05069, 2669.0], [299.06149, 3239.0], [324.98612, 1665.0], [359.02802, 1144.0], [360.0278, 1064.0], [387.00278, 1743.0], [401.05405, 1386.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H10O", "inchikey": "RWCCWEUUXYIKHB-UHFFFAOYSA-N", "smiles": "O=C(C1=CC=CC=C1)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.08551": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "76.03075": "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03347": "Theoretical m/z 105.033489, Mass diff 0 (0.18 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "107.08548": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "143.08542": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "153.06973": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.06975": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06461": "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O", "181.06461": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07237": "Theoretical m/z 182.072617, Mass diff 0 (1.36 ppm), SMILES O=C(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C13H10O]+, Rule of HR False"}, "num_peaks": "26", "compound_name": "Benzophenone", "retention_time": null, "retention_index": 1659.6, "precursor_mz": 182.07237, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.08551, 165195.0], [74.01508, 132161.0], [75.02605, 76412.0], [76.03075, 189457.0], [77.03854, 2828210.0], [78.04192, 184114.0], [95.04913, 741441.0], [96.05244, 51218.0], [105.03347, 4731062.0], [106.0368, 312683.0], [107.08548, 75829.0], [126.04633, 59227.0], [143.08542, 59751.0], [151.02399, 81842.0], [152.0619, 408670.0], [153.06973, 269014.0], [154.07753, 163239.0], [165.06975, 87444.0], [169.06461, 89550.0], [171.11665, 96789.0], [181.06461, 2793537.0], [182.07237, 3111469.0], [183.07573, 414740.0], [223.06351, 69496.0], [227.02197, 62326.0], [299.06146, 94478.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O", "inchikey": "WXPWZZHELZEVPO-UHFFFAOYSA-N", "smiles": "CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03848": "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04632": "Theoretical m/z 78.046403, Mass diff 0 (1.06 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "89.03848": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04635": "Theoretical m/z 90.046401, Mass diff 0 (0.56 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05412": "Theoretical m/z 91.054226, Mass diff 0 (1.16 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04905": "Theoretical m/z 95.049141, Mass diff 0 (-0.96 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03339": "Theoretical m/z 105.033489, Mass diff 0 (0.94 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "109.06468": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "115.05405": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04899": "Theoretical m/z 119.049144, Mass diff 0 (1.3 ppm), SMILES *C(=O)C1=CC=C(C=C1)C, Annotation [C8H8O-H]+, Rule of HR True", "153.06952": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.0696": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.08519": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "181.06439": "Theoretical m/z 181.064792, Mass diff 0 (2.22 ppm), SMILES *C1=CC=C(C=C1)C(=O)C=2C=CC=CC2, Annotation [C13H10O-H]+, Rule of HR True", "195.08009": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "196.08788": "Theoretical m/z 196.088273, Mass diff 0 (2 ppm), SMILES O=C(C=1C=CC=CC1)C2=CC=C(C=C2)C, Annotation [C14H12O]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "4-Methylbenzophenone", "retention_time": null, "retention_index": 1786.6, "precursor_mz": 196.08788, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03848, 637746.0], [78.04632, 54478.0], [89.03848, 232060.0], [90.04635, 66496.0], [91.05412, 1468510.0], [92.05748, 110229.0], [95.04905, 221257.0], [96.03372, 103955.0], [105.03339, 718545.0], [106.03673, 59021.0], [109.06468, 343607.0], [115.05405, 64684.0], [119.04899, 4571288.0], [120.05232, 387036.0], [152.06174, 206442.0], [153.06952, 120073.0], [164.06168, 48032.0], [165.0696, 296941.0], [166.07284, 70774.0], [167.08519, 101912.0], [181.06439, 2728311.0], [182.06775, 379502.0], [195.08009, 108307.0], [196.08788, 789222.0], [197.09122, 114580.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H3Br3O", "inchikey": "BSWWXRFVMJHFBN-UHFFFAOYSA-N", "smiles": "OC1=C(Br)C=C(Br)C=C1Br", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01511": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "78.91777": "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br", "116.93339": "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br", "138.91742": "Theoretical m/z 138.918337, Mass diff 0 (0 ppm), Formula C5Br", "140.93335": "Theoretical m/z 140.933987, Mass diff 0 (0 ppm), Formula C5H2Br", "158.9437": "Theoretical m/z 158.944552, Mass diff 0 (0 ppm), Formula C5H4BrO", "194.84375": "Theoretical m/z 194.844499, Mass diff 0 (0 ppm), Formula C3HBr2", "198.83971": "Theoretical m/z 198.839414, Mass diff -0.001 (0 ppm), Formula C2HBr2O", "220.85945": "Theoretical m/z 220.860149, Mass diff 0 (0 ppm), Formula C5H3Br2", "224.85535": "Theoretical m/z 224.855064, Mass diff -0.001 (0 ppm), Formula C4H3Br2O", "302.76596": "Theoretical m/z 302.765576, Mass diff -0.001 (0 ppm), Formula C4H2Br3O", "327.77258": "Theoretical m/z 327.772858, Mass diff 0 (0.85 ppm), SMILES BrC=1C=C(Br)C(O)=C(Br)C1, Annotation [C6H3Br3O]+, Rule of HR False"}, "num_peaks": "85", "compound_name": "2,4,6-Tribromophenol", "retention_time": null, "retention_index": 1677.9, "precursor_mz": 327.77258, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.08886, 13064.0], [74.01511, 9621.0], [77.03856, 32167.0], [78.91777, 16718.0], [79.05422, 58824.0], [80.91577, 27550.0], [81.06988, 13820.0], [82.07769, 37606.0], [83.08549, 15743.0], [86.10449, 13020.0], [90.01006, 34871.0], [91.05424, 86976.0], [92.06204, 56863.0], [93.0699, 267355.0], [94.04133, 31807.0], [95.08553, 36179.0], [96.09334, 15184.0], [97.10117, 15355.0], [107.0855, 90059.0], [108.09332, 12041.0], [109.10118, 20245.0], [110.10893, 12902.0], [111.11681, 14800.0], [115.92555, 13025.0], [116.04942, 16767.0], [116.93339, 18978.0], [117.06982, 16711.0], [117.92346, 10616.0], [118.06501, 26323.0], [118.9314, 17413.0], [119.08547, 15368.0], [121.1011, 12148.0], [122.10892, 58838.0], [125.13243, 20715.0], [128.06198, 9673.0], [130.06497, 10507.0], [132.09325, 8587.0], [138.91742, 11632.0], [139.92552, 14985.0], [140.93335, 235620.0], [141.93677, 35524.0], [142.93132, 228564.0], [143.08545, 6890.0], [143.93459, 18952.0], [144.09325, 7202.0], [149.04477, 10957.0], [154.07745, 7390.0], [157.93604, 20018.0], [158.9437, 14518.0], [159.93404, 21665.0], [160.9418, 15633.0], [169.10104, 19041.0], [169.93597, 46905.0], [171.93398, 52591.0], [184.12454, 11352.0], [185.13236, 11329.0], [194.84375, 9627.0], [196.84166, 17378.0], [198.83971, 9209.0], [209.01148, 10219.0], [209.13217, 7603.0], [219.85167, 29381.0], [220.85945, 73926.0], [221.84961, 51818.0], [222.85744, 116586.0], [223.84756, 31566.0], [224.85535, 58582.0], [225.04277, 9999.0], [247.84653, 53226.0], [248.85477, 21335.0], [249.84448, 114206.0], [250.85266, 42020.0], [251.84236, 70157.0], [252.8506, 23418.0], [253.8578, 6994.0], [300.768, 16119.0], [302.76596, 16880.0], [327.77258, 219979.0], [328.77554, 19358.0], [329.77054, 674159.0], [330.77386, 48668.0], [331.76843, 631579.0], [332.77176, 44568.0], [333.76639, 208218.0], [334.76987, 12847.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H4Cl2N2O2", "inchikey": "BIXZHMJUSMUDOQ-UHFFFAOYSA-N", "smiles": "NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98383": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "90.03374": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "96.98386": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "111.99465": "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN", "123.9947": "Theoretical m/z 123.994851, Mass diff 0 (1.22 ppm), SMILES *C=1C=C(*)C(N)=C(Cl)C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "132.96051": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "139.98952": "Theoretical m/z 139.989768, Mass diff 0 (1.77 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO-2H]+, Rule of HR False", "142.0052": "Theoretical m/z 142.005418, Mass diff 0 (1.53 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO]+, Rule of HR False", "147.97133": "Theoretical m/z 147.972079, Mass diff 0 (0 ppm), Formula C5H4Cl2N", "159.97116": "Theoretical m/z 159.971531, Mass diff 0 (2.32 ppm), SMILES *C=1C=C(Cl)C(N)=C(Cl)C1, Annotation [C6H5Cl2N-H]+, Rule of HR True", "175.9661": "Theoretical m/z 175.966447, Mass diff 0 (1.97 ppm), SMILES *C1=C(Cl)C=C(C=C1Cl)[N+](*)=O, Annotation [C6H4Cl2NO]+, Rule of HR False", "205.96413": "Theoretical m/z 205.964432, Mass diff 0 (1.47 ppm), SMILES O=[N+]([O-])C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C6H4Cl2N2O2]+, Rule of HR False"}, "num_peaks": "94", "compound_name": "2,6-Dichloro-4-nitroaniline", "retention_time": null, "retention_index": 1755.7, "precursor_mz": 205.96413, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07762, 1519.0], [72.08874, 7534.0], [72.98383, 10397.0], [78.91771, 2501.0], [80.06195, 1467.0], [81.0698, 14405.0], [82.07758, 1590.0], [82.53455, 1148.0], [86.10443, 6354.0], [87.04401, 3042.0], [89.03846, 5235.0], [90.03374, 9092.0], [93.94112, 2747.0], [94.04125, 5645.0], [96.09324, 9043.0], [96.98386, 33627.0], [98.98094, 5844.0], [99.08028, 1767.0], [99.11669, 5294.0], [100.12, 1097.0], [106.07764, 3461.0], [108.09319, 1158.0], [110.10886, 6545.0], [111.99465, 2650.0], [113.13227, 9708.0], [118.07741, 2303.0], [121.10098, 1387.0], [122.1088, 1776.0], [123.11662, 1916.0], [123.9947, 58628.0], [125.00256, 5343.0], [125.99171, 21401.0], [127.05412, 1267.0], [127.148, 6527.0], [132.96051, 14383.0], [134.95746, 10229.0], [138.14004, 1057.0], [139.05399, 1565.0], [139.14784, 2972.0], [139.98952, 1611.0], [142.0052, 3255.0], [147.11653, 3342.0], [147.97133, 20218.0], [149.13222, 2859.0], [149.96834, 14443.0], [150.14003, 1526.0], [151.96526, 1042.0], [153.02039, 2533.0], [153.16336, 993.0], [156.09297, 5180.0], [159.11659, 3017.0], [159.97116, 21720.0], [160.12431, 1207.0], [161.96817, 11623.0], [163.14796, 922.0], [169.10082, 17437.0], [170.10443, 1813.0], [174.12767, 1171.0], [175.9661, 91344.0], [176.96936, 2540.0], [177.96314, 50607.0], [179.17888, 1005.0], [179.96002, 5775.0], [184.08792, 4477.0], [185.13203, 3893.0], [189.16328, 1707.0], [189.96899, 5264.0], [191.08481, 2848.0], [192.00021, 1659.0], [195.11664, 1056.0], [197.04445, 1488.0], [198.13983, 4526.0], [205.96413, 50645.0], [206.96736, 940.0], [207.96118, 32753.0], [208.0316, 2379.0], [209.13228, 1133.0], [209.95816, 1972.0], [210.01059, 3054.0], [211.06015, 4292.0], [217.19478, 1854.0], [229.19513, 1241.0], [231.21069, 1170.0], [232.21797, 4434.0], [266.99866, 4275.0], [285.00928, 5158.0], [325.98483, 988.0], [329.01407, 1954.0], [330.95914, 1905.0], [416.10773, 1365.0], [418.99442, 2957.0], [429.0878, 2453.0], [475.07263, 1159.0], [535.10876, 952.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H12", "inchikey": "DOWJXOHBNXRUOD-UHFFFAOYSA-N", "smiles": "CC1=C2C=CC3=CC=CC=C3C2=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "151.05411": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "163.05417": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "176.06192": "Theoretical m/z 176.062048, Mass diff 0 (0.73 ppm), SMILES *C1=CC=CC2=C1C=CC=3C=CC=CC32, Annotation [C14H10-2H]+, Rule of HR False", "187.05421": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06987": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "191.0854": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "192.09314": "Theoretical m/z 192.093354, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC3=C2C=CC=C3C, Annotation [C15H12]+, Rule of HR False"}, "num_peaks": "27", "compound_name": "1-Methylphenanthrene", "retention_time": null, "retention_index": 1967.3, "precursor_mz": 192.09314, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[81.52688, 156138.0], [82.53469, 149017.0], [87.02295, 80414.0], [93.52692, 194930.0], [94.53471, 563090.0], [95.03639, 154028.0], [96.03387, 133162.0], [108.03385, 81225.0], [115.05428, 76529.0], [139.0542, 113921.0], [150.04642, 119362.0], [151.05411, 64375.0], [152.062, 120785.0], [162.04634, 80253.0], [163.05417, 339482.0], [164.06197, 278118.0], [165.06982, 1216416.0], [166.07321, 178307.0], [176.06192, 211960.0], [187.05421, 331565.0], [188.06201, 276368.0], [189.06987, 2666388.0], [190.07762, 1522730.0], [191.0854, 5124996.0], [192.09314, 6308095.0], [193.09648, 951522.0], [194.09988, 73655.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3O2", "inchikey": "XEFQLINVKFYRCS-UHFFFAOYSA-N", "smiles": "OC1=C(OC2=CC=C(Cl)C=C2Cl)C=CC(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01516": "Theoretical m/z 74.015103, Mass diff 0 (0.78 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "77.03861": "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "79.0543": "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True", "87.04412": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "99.04417": "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2", "108.98403": "Theoretical m/z 108.983957, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(Cl)C=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "114.99461": "Theoretical m/z 114.995067, Mass diff 0 (0 ppm), Formula C5H4ClO", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "131.99739": "Theoretical m/z 132, Mass diff 0.002 (0 ppm), Formula C11", "132.96074": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.98941": "Theoretical m/z 142.989429, Mass diff 0 (0.13 ppm), SMILES *OC1=CC=C(Cl)C=C1O, Annotation [C6H5ClO2-H]+, Rule of HR True", "155.04933": "Theoretical m/z 155.04969, Mass diff 0 (0 ppm), Formula C11H7O", "172.96693": "Theoretical m/z 172.969158, Mass diff 0.002 (0 ppm), Formula C5H8Cl3", "189.01002": "Theoretical m/z 189.010717, Mass diff 0 (0 ppm), Formula C11H6ClO", "192.98048": "Theoretical m/z 192.98231, Mass diff 0.001 (0 ppm), Formula C7H7Cl2O2", "200.97318": "Theoretical m/z 200.974332, Mass diff 0.001 (0 ppm), Formula C11H2ClO2", "217.00513": "Theoretical m/z 217.00509, Mass diff 0 (0.18 ppm), SMILES *C1=CC=C(OC2=CC=C(Cl)C=C2O)C(*)=C1, Annotation [C12H9ClO2-3H]+, Rule of HR True", "252.98207": "Theoretical m/z 252.981769, Mass diff 0 (1.19 ppm), SMILES *C1=CC(Cl)=CC=C1OC2=CC=C(Cl)C=C2O, Annotation [C12H8Cl2O2-H]+, Rule of HR True", "287.95074": "Theoretical m/z 287.950623, Mass diff 0 (0.41 ppm), SMILES ClC1=CC=C(OC2=CC=C(Cl)C=C2O)C(Cl)=C1, Annotation [C12H7Cl3O2]+, Rule of HR False"}, "num_peaks": "93", "compound_name": "Triclosan", "retention_time": null, "retention_index": 2122.8, "precursor_mz": 287.95074, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.04685, 16633.0], [74.01516, 13175.0], [75.02615, 14958.0], [76.03084, 2431.0], [77.03861, 3137.0], [79.0543, 13330.0], [79.92556, 1179.0], [80.91583, 4514.0], [81.06997, 2815.0], [81.92362, 2482.0], [83.08562, 8252.0], [85.99185, 17787.0], [87.04412, 13473.0], [89.03864, 4033.0], [92.05759, 4560.0], [93.94132, 1246.0], [97.9918, 1979.0], [99.04417, 4352.0], [101.05977, 6972.0], [108.98403, 12560.0], [109.1012, 3077.0], [113.98679, 17617.0], [114.99461, 28853.0], [115.05424, 2524.0], [115.9839, 2684.0], [116.06207, 2004.0], [116.99161, 10363.0], [117.06992, 1298.0], [118.07759, 1860.0], [119.08554, 1861.0], [121.06488, 2984.0], [129.06981, 1717.0], [131.0856, 1295.0], [131.99739, 2103.0], [132.96074, 5163.0], [133.10126, 1305.0], [136.0883, 1223.0], [141.0697, 2440.0], [142.98941, 9641.0], [143.1067, 7522.0], [145.96848, 47289.0], [147.06569, 2189.0], [147.96553, 37978.0], [148.96875, 1227.0], [149.96256, 6569.0], [152.06203, 2854.0], [155.04933, 13762.0], [157.12207, 2282.0], [161.96344, 3200.0], [162.02301, 8798.0], [163.9605, 3363.0], [165.06985, 2684.0], [169.03465, 2190.0], [171.95177, 1154.0], [172.96693, 2603.0], [173.94983, 2545.0], [178.07754, 1113.0], [181.06474, 2727.0], [183.08048, 3810.0], [184.0882, 1266.0], [185.15334, 1211.0], [189.01002, 12766.0], [192.98048, 1117.0], [193.04993, 1148.0], [195.9839, 1406.0], [196.97514, 1406.0], [197.13252, 1603.0], [200.97318, 1653.0], [208.03184, 1515.0], [211.06055, 4096.0], [217.00513, 6298.0], [218.01298, 76295.0], [219.01636, 12735.0], [220.01001, 31464.0], [221.0136, 5755.0], [239.09511, 4953.0], [241.09172, 1803.0], [241.21603, 1715.0], [251.97409, 17726.0], [252.98207, 27700.0], [253.97113, 13178.0], [254.97897, 19161.0], [255.2321, 7201.0], [265.01981, 1155.0], [266.99933, 2349.0], [283.0307, 3000.0], [287.00674, 2282.0], [287.95074, 105160.0], [288.95429, 9821.0], [289.94778, 99377.0], [290.95123, 15124.0], [291.94488, 25350.0], [400.98502, 2332.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H11N3O", "inchikey": "MCPKSFINULVDNX-UHFFFAOYSA-N", "smiles": "CC1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.03082": "Theoretical m/z 76.030753, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.03864": "Theoretical m/z 77.038578, Mass diff 0 (0.81 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04651": "Theoretical m/z 78.046403, Mass diff 0 (1.37 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "91.04177": "Theoretical m/z 91.041647, Mass diff 0 (1.35 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-2H]+, Rule of HR False", "92.04958": "Theoretical m/z 92.049472, Mass diff 0 (1.17 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-H]+, Rule of HR True", "93.05743": "Theoretical m/z 93.057297, Mass diff 0 (1.42 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N]+, Rule of HR False", "94.04144": "Theoretical m/z 94.041313, Mass diff 0 (1.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.04927": "Theoretical m/z 95.049141, Mass diff 0 (1.36 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.07001": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05433": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04771": "Theoretical m/z 119.047799, Mass diff 0 (0.75 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3]+, Rule of HR False", "120.05561": "Theoretical m/z 120.055624, Mass diff 0 (0.12 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True", "128.0621": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "130.06523": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "141.06995": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "154.06519": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06044": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "166.06523": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "168.08078": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "180.08086": "Theoretical m/z 180.08078, Mass diff 0 (0.44 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "182.0601": "Theoretical m/z 182.060589, Mass diff 0 (0 ppm), Formula C12H8NO", "196.07574": "Theoretical m/z 196.076239, Mass diff 0 (0 ppm), Formula C13H10NO", "224.08197": "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O", "225.0898": "Theoretical m/z 225.089661, Mass diff 0 (0.62 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C, Annotation [C13H11N3O]+, Rule of HR False"}, "num_peaks": "29", "compound_name": "Drometrizole", "retention_time": null, "retention_index": 2085.6, "precursor_mz": 225.0898, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[76.03082, 15009.0], [77.03864, 33079.0], [78.04651, 48189.0], [91.04177, 73799.0], [92.04958, 85947.0], [93.05743, 117864.0], [94.04144, 13541.0], [95.04927, 12490.0], [105.07001, 20705.0], [115.05433, 23509.0], [119.04771, 15500.0], [120.05561, 29154.0], [128.0621, 18543.0], [130.06523, 11866.0], [141.06995, 20135.0], [154.06519, 142192.0], [155.06044, 34708.0], [166.06523, 15144.0], [167.07303, 129768.0], [168.08078, 249176.0], [169.08423, 47360.0], [180.08086, 15626.0], [182.0601, 28026.0], [196.07574, 145844.0], [197.07906, 23997.0], [224.08197, 120301.0], [225.0898, 1182014.0], [226.04201, 13272.0], [226.09306, 178902.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H22O", "inchikey": "HEOCBCNFKCOKBX-SDNWHVSQSA-N", "smiles": "CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.03079": "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04649": "Theoretical m/z 78.046403, Mass diff 0 (1.12 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "79.0543": "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "81.06997": "Theoretical m/z 81.069878, Mass diff 0 (1.14 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08556": "Theoretical m/z 83.085527, Mass diff 0 (0.4 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True", "89.03864": "Theoretical m/z 89.038575, Mass diff 0 (0.72 ppm), SMILES *C1=CC=C(C=C1)C(*)*, Annotation [C7H8-3H]+, Rule of HR True", "90.04641": "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05433": "Theoretical m/z 91.054226, Mass diff 0 (1.15 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "92.06214": "Theoretical m/z 92.062052, Mass diff 0 (0.96 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.07002": "Theoretical m/z 93.069877, Mass diff 0 (1.54 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04143": "Theoretical m/z 94.041313, Mass diff 0 (1.24 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08562": "Theoretical m/z 95.085527, Mass diff 0 (0.98 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True", "102.04648": "Theoretical m/z 102.046401, Mass diff 0 (0.78 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-2H]+, Rule of HR False", "103.05432": "Theoretical m/z 103.054226, Mass diff 0 (0.92 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-H]+, Rule of HR True", "104.06216": "Theoretical m/z 104.062048, Mass diff 0 (1.07 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-2H]+, Rule of HR False", "105.06999": "Theoretical m/z 105.069873, Mass diff 0 (1.11 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-H]+, Rule of HR True", "106.0778": "Theoretical m/z 106.077698, Mass diff 0 (0.96 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10]+, Rule of HR False", "107.08559": "Theoretical m/z 107.085524, Mass diff 0 (0.62 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10+H]+, Rule of HR True", "108.09341": "Theoretical m/z 108.09335, Mass diff 0 (0.56 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10125": "Theoretical m/z 109.101175, Mass diff 0 (0.69 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True", "113.0387": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05432": "Theoretical m/z 115.054223, Mass diff 0 (0.84 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-3H]+, Rule of HR True", "116.06212": "Theoretical m/z 116.062048, Mass diff 0 (0.62 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-2H]+, Rule of HR False", "117.06991": "Theoretical m/z 117.069873, Mass diff 0 (0.31 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-H]+, Rule of HR True", "119.08562": "Theoretical m/z 119.085524, Mass diff 0 (0.81 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10+H]+, Rule of HR True", "120.05718": "Theoretical m/z 120.056963, Mass diff 0 (1.81 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-6H]+, Rule of HR False", "121.10126": "Theoretical m/z 121.10118, Mass diff 0 (0.66 ppm), SMILES *C(*)(*)C1CCC(*)(C)C1(C)C, Annotation [C9H18-5H]+, Rule of HR True", "122.07273": "Theoretical m/z 122.072613, Mass diff 0 (0.96 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-4H]+, Rule of HR False", "127.05426": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "128.06213": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06993": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.0856": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.05708": "Theoretical m/z 132.056962, Mass diff 0 (0.9 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O]+, Rule of HR False", "133.06486": "Theoretical m/z 133.064787, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O+H]+, Rule of HR True", "134.10901": "Theoretical m/z 134.109005, Mass diff 0 (0.04 ppm), SMILES *C=C(*)C1CCC(*)(C)C1(C)C, Annotation [C10H18-4H]+, Rule of HR False", "139.05428": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06995": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.0856": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.06488": "Theoretical m/z 145.064792, Mass diff 0 (0.6 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O-H]+, Rule of HR True", "146.07269": "Theoretical m/z 146.072617, Mass diff 0 (0.5 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O]+, Rule of HR False", "147.08049": "Theoretical m/z 147.080442, Mass diff 0 (0.32 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O+H]+, Rule of HR True", "149.09615": "Theoretical m/z 149.096088, Mass diff 0 (0.42 ppm), SMILES *C=C1C(=O)C2(*)CCC1C2(C)C, Annotation [C10H14O-H]+, Rule of HR True", "153.0699": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08554": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.06482": "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O", "159.0805": "Theoretical m/z 159.08099, Mass diff 0 (0 ppm), Formula C11H11O", "165.06993": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "166.07779": "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10", "167.08554": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "169.0648": "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O", "169.10121": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "171.08046": "Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O", "178.0778": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08548": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.10112": "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13", "183.11685": "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15", "185.1326": "Theoretical m/z 185.133026, Mass diff 0 (0 ppm), Formula C14H17", "189.06982": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "191.08557": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "193.10118": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "195.11682": "Theoretical m/z 195.116826, Mass diff 0 (0.03 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-7H]+, Rule of HR True", "197.09608": "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O", "199.14818": "Theoretical m/z 199.148126, Mass diff 0 (0.27 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-3H]+, Rule of HR True", "209.13272": "Theoretical m/z 209.132476, Mass diff 0 (1.17 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C2CCC(*)(*)C2(C)C, Annotation [C16H22-5H]+, Rule of HR True", "211.11182": "Theoretical m/z 211.111749, Mass diff 0 (0.34 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-3H]+, Rule of HR True", "211.14821": "Theoretical m/z 211.148132, Mass diff 0 (0.37 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True", "213.12762": "Theoretical m/z 213.127399, Mass diff 0 (1.04 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-H]+, Rule of HR True", "221.13269": "Theoretical m/z 221.133026, Mass diff 0 (0 ppm), Formula C17H17", "223.14825": "Theoretical m/z 223.148676, Mass diff 0 (0 ppm), Formula C17H19", "225.12749": "Theoretical m/z 225.127399, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1)C=C2C(=O)C3(*)CCC2C3(C)C, Annotation [C16H18O-H]+, Rule of HR True", "239.14314": "Theoretical m/z 239.143039, Mass diff 0 (0.42 ppm), SMILES *C12C(=O)C(=CC3=CC=C(C=C3)C)C(CC1)C2(C)C, Annotation [C17H20O-H]+, Rule of HR True", "253.15889": "Theoretical m/z 253.158685, Mass diff 0 (0.81 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(=O)[C](C)CC[CH]C(*)(C)C, Annotation [C18H24O-3H]+, Rule of HR True", "254.16666": "Theoretical m/z 254.16652, Mass diff 0 (0.55 ppm), SMILES O=C1C(=CC2=CC=C(C=C2)C)C3CCC1(C)C3(C)C, Annotation [C18H22O]+, Rule of HR False"}, "num_peaks": "118", "compound_name": "Enzacamene", "retention_time": null, "retention_index": 2079.0, "precursor_mz": 254.16666, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02613, 11373.0], [76.03079, 16087.0], [77.03863, 54017.0], [78.04649, 22865.0], [79.0543, 64085.0], [81.06997, 15148.0], [83.08556, 10080.0], [89.03864, 49966.0], [90.04641, 5802.0], [91.05433, 135182.0], [92.06214, 34007.0], [93.07002, 73428.0], [94.04143, 43089.0], [95.08562, 72691.0], [96.03384, 16227.0], [96.08894, 7883.0], [102.04648, 27576.0], [103.05432, 26634.0], [104.06216, 11120.0], [105.06999, 206161.0], [106.0778, 88693.0], [107.08559, 39853.0], [108.09341, 58614.0], [109.10125, 15300.0], [113.0387, 5968.0], [115.05432, 287582.0], [116.06212, 69272.0], [117.06991, 52335.0], [118.07776, 9759.0], [119.08562, 69386.0], [120.05718, 23857.0], [121.10126, 40877.0], [122.07273, 5077.0], [126.04635, 19433.0], [127.05426, 30656.0], [128.06213, 502466.0], [129.06993, 198636.0], [130.07784, 47603.0], [131.0856, 40646.0], [132.05708, 37991.0], [133.06486, 50197.0], [134.10901, 8960.0], [139.05428, 29530.0], [141.06995, 243143.0], [142.07779, 102914.0], [143.0856, 240917.0], [144.08899, 53147.0], [145.06488, 74720.0], [146.07269, 18668.0], [147.08049, 30500.0], [148.0883, 71357.0], [149.04494, 16092.0], [149.09615, 120414.0], [150.09953, 11086.0], [151.02422, 10148.0], [152.06206, 75947.0], [153.0699, 115826.0], [154.07773, 82011.0], [155.08554, 474694.0], [156.08894, 98898.0], [157.06482, 212754.0], [158.06822, 26747.0], [159.0805, 8626.0], [162.10411, 13263.0], [164.062, 5303.0], [165.06993, 118712.0], [166.07779, 45833.0], [167.08554, 68308.0], [168.09334, 86395.0], [169.0648, 22206.0], [169.10121, 380428.0], [170.10907, 197125.0], [171.08046, 178555.0], [172.0883, 99010.0], [173.09174, 10575.0], [178.0778, 33904.0], [179.08548, 42346.0], [180.09348, 19040.0], [181.10112, 78620.0], [182.1091, 30888.0], [183.11685, 283506.0], [184.12019, 76726.0], [185.1326, 37217.0], [189.06982, 6271.0], [191.08557, 7847.0], [192.09325, 5846.0], [193.10118, 21978.0], [194.10936, 8930.0], [195.11682, 34130.0], [196.12472, 63633.0], [197.09608, 82573.0], [198.14032, 69150.0], [199.14818, 17324.0], [206.10913, 15647.0], [207.03249, 10277.0], [207.1022, 6200.0], [209.13272, 15858.0], [210.10408, 7057.0], [211.06059, 5893.0], [211.11182, 74789.0], [211.14821, 281095.0], [212.11972, 86130.0], [213.12762, 11781.0], [221.13269, 47438.0], [222.13603, 6735.0], [223.14825, 30175.0], [224.11958, 5039.0], [225.043, 13026.0], [225.12749, 32823.0], [226.17166, 102893.0], [227.02219, 7074.0], [227.17506, 15899.0], [236.15613, 10882.0], [239.14314, 254460.0], [240.14645, 47499.0], [253.15889, 13939.0], [254.16666, 369947.0], [255.16995, 72293.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H24ClN3O", "inchikey": "UWSMKYBKUPAEJQ-UHFFFAOYSA-N", "smiles": "CC(C)(C)C1=CC(N2N=C3C=CC(Cl)=CC3=N2)=C(O)C(=C1)C(C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.01825": "Theoretical m/z 76.018724, Mass diff 0 (0 ppm), Formula C5H2N", "77.03862": "Theoretical m/z 77.038575, Mass diff 0 (0.58 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-3H]+, Rule of HR True", "79.0543": "Theoretical m/z 79.054226, Mass diff 0 (0.94 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-H]+, Rule of HR True", "90.03394": "Theoretical m/z 90.033822, Mass diff 0 (1.31 ppm), SMILES *N=C1C=CC(*)=CC1(*)*, Annotation [C6H7N-3H]+, Rule of HR True", "91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "98.99956": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "103.0543": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06995": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06215": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.0699": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "126.01059": "Theoretical m/z 126.010502, Mass diff 0 (0.7 ppm), SMILES *N=C1C=CC(Cl)=CC1(*)*, Annotation [C6H6ClN-H]+, Rule of HR True", "128.06212": "Theoretical m/z 128.062044, Mass diff 0 (0.59 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False", "129.06993": "Theoretical m/z 129.069869, Mass diff 0 (0.47 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True", "130.06517": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.08569": "Theoretical m/z 131.085519, Mass diff 0 (1.3 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True", "133.0649": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "145.06482": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "147.08044": "Theoretical m/z 147.080438, Mass diff 0 (0.01 ppm), SMILES *C=1C=C(C=C(*)C1O)C(C)(C)C, Annotation [C10H14O-3H]+, Rule of HR True", "154.0166": "Theoretical m/z 154.016645, Mass diff 0 (0.29 ppm), SMILES *N1N=C2C=CC(Cl)=CC2=N1, Annotation [C6H4ClN3+H]+, Rule of HR True", "258.04285": "Theoretical m/z 258.043415, Mass diff 0 (0 ppm), Formula C13H9ClN3O", "286.07428": "Theoretical m/z 286.074176, Mass diff 0 (0.36 ppm), SMILES *C=1C=C(C=C(C1O)N2N=C3C=CC(Cl)=CC3=N2)C(*)(C)C, Annotation [C15H14ClN3O-H]+, Rule of HR True", "300.06085": "Theoretical m/z 300.058002, Mass diff -0.003 (0 ppm), Formula C20H11ClN", "314.1055": "Theoretical m/z 314.106015, Mass diff 0 (0 ppm), Formula C17H17ClN3O", "342.13669": "Theoretical m/z 342.136768, Mass diff 0 (0.23 ppm), SMILES *C(C=1C=C(C(O)=C(C1)C(C)(C)C)N2N=C3C=CC(Cl)=CC3=N2)(C)C, Annotation [C19H22ClN3O-H]+, Rule of HR True", "357.16022": "Theoretical m/z 357.160249, Mass diff 0 (0.08 ppm), SMILES ClC=1C=CC2=NN(N=C2C1)C3=CC(=CC(=C3O)C(C)(C)C)C(C)(C)C, Annotation [C20H24ClN3O]+, Rule of HR False"}, "num_peaks": "40", "compound_name": "2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol", "retention_time": null, "retention_index": 2652.8, "precursor_mz": 357.16022, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[76.01825, 16597.0], [77.03862, 17372.0], [79.0543, 17890.0], [90.03394, 25865.0], [91.05431, 60624.0], [98.99956, 13350.0], [103.0543, 27770.0], [105.06995, 63689.0], [115.05428, 39840.0], [116.06215, 16063.0], [117.0699, 22306.0], [119.08559, 15347.0], [126.01059, 26033.0], [128.06212, 21367.0], [129.06993, 22296.0], [130.06517, 15165.0], [131.08569, 22988.0], [133.0649, 60858.0], [144.53047, 18455.0], [145.06482, 14388.0], [147.08044, 15003.0], [149.54082, 21034.0], [154.0166, 16004.0], [258.04285, 30544.0], [260.04019, 12594.0], [286.07428, 192635.0], [287.07794, 31549.0], [288.07138, 62836.0], [300.06085, 13024.0], [307.168, 13054.0], [314.1055, 38367.0], [316.10306, 13733.0], [342.13669, 1229530.0], [343.14023, 245419.0], [344.13367, 393264.0], [345.13727, 77896.0], [357.16022, 196321.0], [358.16394, 41554.0], [359.15714, 62894.0], [360.16037, 13107.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H25N3O", "inchikey": "IYAZLDLPUNDVAG-UHFFFAOYSA-N", "smiles": "CC(C)(C)CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True", "91.05432": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "103.05431": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06998": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "120.05559": "Theoretical m/z 120.055624, Mass diff 0 (0.28 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True", "133.06488": "Theoretical m/z 133.064798, Mass diff 0 (0.62 ppm), SMILES *C1=CC(=CC=C1O)C(*)(C)C, Annotation [C9H12O-3H]+, Rule of HR True", "180.08072": "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "224.08188": "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O", "252.11322": "Theoretical m/z 252.113132, Mass diff 0 (0.35 ppm), SMILES *C(C1=CC=C(O)C(=C1)N2N=C3C=CC=CC3=N2)(C)C, Annotation [C15H15N3O-H]+, Rule of HR True", "323.19928": "Theoretical m/z 323.199219, Mass diff 0 (0.19 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C(C)(C)CC(C)(C)C, Annotation [C20H25N3O]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Octrizole", "retention_time": null, "retention_index": 2571.9, "precursor_mz": 323.19928, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03863, 18782.0], [78.04645, 13174.0], [79.05428, 27769.0], [91.05432, 29870.0], [103.05431, 19258.0], [105.06998, 75131.0], [120.05559, 15106.0], [133.06488, 100462.0], [167.05553, 15075.0], [180.08072, 11571.0], [224.08188, 61851.0], [251.10548, 17409.0], [252.11322, 1118239.0], [253.11659, 186776.0], [254.11986, 13450.0], [323.19928, 15937.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl4O", "inchikey": "PDMFRPIFZAKMLH-UHFFFAOYSA-N", "smiles": "ClC1=CC2=C(C3=C(O2)C=CC(Cl)=C3Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"85.0072": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98404": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "109.00731": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "111.02292": "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3", "120.98405": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "135.02278": "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3", "168.98372": "Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl", "170.99954": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "204.96072": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "240.93722": "Theoretical m/z 240.937858, Mass diff 0 (0 ppm), Formula C11H4Cl3", "244.93149": "Theoretical m/z 244.932773, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O", "303.90103": "Theoretical m/z 303.901093, Mass diff 0 (0.21 ppm), SMILES ClC=1C=C(Cl)C2=C(OC3=CC=C(Cl)C(Cl)=C32)C1, Annotation [C12H4Cl4O]+, Rule of HR False"}, "num_peaks": "51", "compound_name": "1,2,7,9-Tetrachlorodibenzofuran", "retention_time": null, "retention_index": 2336.9, "precursor_mz": 303.90103, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.98778, 6354.0], [73.04684, 6567.0], [85.0072, 3732.0], [85.06484, 4142.0], [86.0151, 8197.0], [94.04139, 4548.0], [96.98404, 3548.0], [98.01514, 5514.0], [109.00731, 5181.0], [110.01517, 10468.0], [111.02292, 4622.0], [120.46843, 15384.0], [120.98405, 7733.0], [121.46689, 14033.0], [122.46525, 3680.0], [134.01515, 8360.0], [135.02278, 9110.0], [136.03082, 3552.0], [149.04483, 4254.0], [151.02409, 4221.0], [151.9502, 9670.0], [152.94872, 11888.0], [153.06978, 4280.0], [153.94743, 6322.0], [168.98372, 5545.0], [170.99954, 66643.0], [172.00293, 7376.0], [172.9966, 21538.0], [204.96072, 15944.0], [205.96837, 22104.0], [206.95769, 12364.0], [207.96562, 14000.0], [225.04291, 4937.0], [229.00153, 5594.0], [233.96333, 7487.0], [240.93722, 99399.0], [241.94058, 9630.0], [242.93437, 94620.0], [243.93771, 11897.0], [244.93149, 28975.0], [268.97846, 5468.0], [269.94031, 6425.0], [270.92926, 4632.0], [271.93719, 6699.0], [303.90103, 260618.0], [304.90427, 34421.0], [305.8981, 334570.0], [306.90143, 42077.0], [307.89508, 156830.0], [308.89838, 20926.0], [309.89236, 33012.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "PYZHTHZEHQHHEN-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00726": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "109.00734": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "121.00729": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "132.98401": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "142.94492": "Theoretical m/z 142.944986, Mass diff 0 (0.46 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "180.98383": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "204.96042": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "216.96072": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "286.8985": "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4", "356.83582": "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=C(Cl)C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.80484": "Theoretical m/z 391.804902, Mass diff 0 (0.16 ppm), SMILES ClC1=CC(Cl)=C(C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "111", "compound_name": "2,2',3,4,5,5',6-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2425.2, "precursor_mz": 391.80484, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.0468, 20803.0], [74.01508, 8349.0], [75.0261, 6456.0], [77.03856, 6348.0], [78.9178, 8668.0], [79.05423, 6471.0], [80.91576, 7084.0], [83.08552, 6651.0], [85.00726, 13657.0], [89.98778, 8828.0], [90.49174, 8445.0], [91.05425, 5979.0], [98.01511, 16245.0], [107.97599, 18060.0], [108.48001, 22263.0], [108.97455, 8441.0], [109.00734, 24394.0], [109.47858, 6054.0], [109.97312, 10266.0], [117.93704, 8905.0], [119.93414, 8180.0], [119.97614, 9775.0], [121.00729, 8239.0], [122.01498, 19565.0], [125.46046, 6226.0], [125.96446, 65419.0], [126.96298, 69545.0], [127.4647, 12707.0], [127.96149, 20839.0], [131.97606, 12389.0], [132.98401, 14981.0], [133.97318, 9984.0], [141.9371, 13479.0], [142.94492, 23957.0], [143.94344, 51923.0], [143.97601, 17709.0], [144.94188, 18971.0], [146.01502, 43687.0], [147.06561, 18438.0], [149.0448, 9154.0], [160.93324, 77641.0], [161.93175, 136228.0], [162.43349, 19574.0], [162.93025, 70496.0], [163.92877, 28645.0], [165.9371, 9878.0], [167.97618, 6187.0], [178.41757, 9843.0], [178.91219, 16019.0], [179.41629, 13981.0], [179.91077, 10258.0], [179.9761, 17189.0], [180.41475, 7403.0], [180.98383, 8678.0], [181.99159, 47999.0], [182.99489, 12459.0], [183.98874, 20397.0], [195.90208, 11277.0], [196.90062, 26997.0], [197.89903, 26065.0], [198.89761, 15484.0], [204.96042, 6498.0], [209.01154, 10182.0], [215.95276, 26088.0], [216.96072, 27709.0], [217.94971, 25120.0], [218.95767, 19208.0], [225.91385, 6540.0], [227.02205, 8703.0], [227.91083, 12860.0], [234.97096, 12098.0], [251.92938, 204565.0], [252.93257, 7752.0], [253.92644, 231729.0], [254.92966, 24022.0], [255.92352, 75780.0], [256.92679, 5940.0], [257.92053, 7713.0], [281.05112, 6353.0], [285.8905, 22202.0], [286.8985, 44814.0], [287.88754, 7511.0], [288.89548, 53191.0], [289.90372, 24319.0], [290.89264, 32911.0], [299.06155, 6560.0], [321.86697, 285142.0], [322.86963, 16682.0], [323.86395, 579819.0], [324.8671, 53344.0], [325.86102, 360307.0], [326.86414, 19326.0], [327.85797, 112298.0], [329.85501, 12438.0], [356.83582, 130115.0], [358.83295, 275554.0], [359.83771, 21116.0], [360.82993, 219693.0], [361.83466, 25148.0], [362.827, 59229.0], [363.83261, 11157.0], [364.8241, 21953.0], [391.80484, 177578.0], [393.80176, 427647.0], [395.7988, 442617.0], [396.80209, 29585.0], [397.79581, 231105.0], [398.79929, 11337.0], [399.79297, 69810.0], [400.79651, 9674.0], [401.78986, 12786.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3", "inchikey": "IHIDFKLAWYPTKB-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C(=C1)Cl)C2=CC=C(C=C2)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01512": "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02299": "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "96.98406": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98406": "Theoretical m/z 108.983957, Mass diff 0 (0.95 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02292": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "125.03861": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "146.9996": "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl", "149.03857": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "185.01515": "Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C=1C=CC(=CC1)C=2C(*)=CC=CC2Cl, Annotation [C12H9Cl-3H]+, Rule of HR True", "220.99202": "Theoretical m/z 220.991932, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True", "255.96082": "Theoretical m/z 255.960786, Mass diff 0 (0.13 ppm), SMILES ClC=1C=CC(=CC1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H7Cl3]+, Rule of HR False"}, "num_peaks": "54", "compound_name": "2,4,6-Trichlorobiphenyl", "retention_time": null, "retention_index": 1796.7, "precursor_mz": 255.96082, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01512, 240983.0], [75.02299, 532192.0], [85.00729, 105208.0], [86.0151, 142091.0], [87.02296, 83191.0], [92.00349, 158171.0], [93.01135, 379941.0], [93.06997, 180309.0], [94.0414, 118311.0], [94.07775, 93957.0], [95.08559, 93738.0], [96.98406, 104630.0], [98.01518, 342912.0], [99.02296, 214294.0], [106.51048, 93264.0], [108.98406, 102754.0], [109.99184, 497696.0], [110.99033, 374867.0], [122.01512, 175750.0], [123.02292, 213084.0], [124.03085, 89742.0], [125.03861, 90553.0], [146.9996, 103798.0], [147.06561, 109760.0], [149.03857, 291605.0], [150.04637, 1766477.0], [151.05412, 864407.0], [152.05749, 89527.0], [160.00737, 118048.0], [169.06474, 263277.0], [178.96474, 89327.0], [179.06033, 177086.0], [184.00746, 145972.0], [185.01515, 158052.0], [186.02303, 6019998.0], [187.02635, 805398.0], [188.02004, 1977181.0], [189.02336, 254876.0], [203.02576, 83349.0], [213.0213, 120860.0], [219.98413, 495442.0], [220.99202, 785101.0], [221.98114, 413820.0], [222.98906, 521690.0], [223.99228, 107598.0], [224.98604, 88073.0], [239.00105, 101582.0], [255.96082, 7689247.0], [256.9642, 1088212.0], [257.95782, 7290703.0], [258.96121, 963191.0], [259.9549, 2322418.0], [260.95825, 291612.0], [261.95203, 252452.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H2Cl8", "inchikey": "HHXNVASVVVNNDG-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"85.00732": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "94.96837": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "109.00726": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "119.9994": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "133.00742": "Theoretical m/z 133.007825, Mass diff 0 (0 ppm), Formula C11H", "142.94501": "Theoretical m/z 142.944986, Mass diff 0 (0.17 ppm), SMILES *C1=C(*)C(Cl)=CC=C1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "145.00723": "Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H", "180.98384": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "212.88263": "Theoretical m/z 212.882694, Mass diff 0 (0.3 ppm), SMILES *C=1C(*)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True", "214.94499": "Theoretical m/z 214.94553, Mass diff 0 (0 ppm), Formula C12HCl2", "250.92181": "Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3", "320.8591": "Theoretical m/z 320.859913, Mass diff 0 (0 ppm), Formula C12H2Cl5", "390.79776": "Theoretical m/z 390.797077, Mass diff 0.001 (1.75 ppm), SMILES *C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C=2C(Cl)=CC=C(Cl)C2Cl, Annotation [C12H3Cl7-H]+, Rule of HR True", "425.76611": "Theoretical m/z 425.765931, Mass diff 0 (0.42 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H2Cl8]+, Rule of HR False"}, "num_peaks": "189", "compound_name": "2,2',3,3',4,5',6,6'-Octachlorobiphenyl", "retention_time": null, "retention_index": 2473.0, "precursor_mz": 425.76611, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[79.05426, 27586.0], [80.06208, 19331.0], [83.08553, 27022.0], [83.97617, 29864.0], [85.00732, 30225.0], [85.10123, 18890.0], [89.98786, 69114.0], [90.49177, 28120.0], [94.96837, 19182.0], [103.05421, 22009.0], [107.47224, 64716.0], [107.97614, 107505.0], [108.47074, 40743.0], [109.00726, 70894.0], [109.10123, 68684.0], [109.97316, 30321.0], [110.10456, 21068.0], [119.9994, 50497.0], [122.01518, 26284.0], [124.95669, 18175.0], [126.45906, 53027.0], [131.97617, 46700.0], [133.00742, 21176.0], [133.97333, 22666.0], [139.14807, 18794.0], [141.06984, 81948.0], [142.0777, 76202.0], [142.44109, 34112.0], [142.94501, 163849.0], [143.08551, 38967.0], [143.43953, 51866.0], [143.94353, 340929.0], [143.97614, 72716.0], [144.44514, 46383.0], [144.94211, 144260.0], [145.00723, 23088.0], [145.9406, 28796.0], [146.015, 76949.0], [152.06201, 48449.0], [153.06979, 136820.0], [154.07768, 69625.0], [155.08545, 297950.0], [155.97609, 71136.0], [156.09331, 114348.0], [157.97299, 19890.0], [159.92555, 45353.0], [160.92375, 75938.0], [161.13242, 69707.0], [161.92256, 41453.0], [163.14806, 73260.0], [165.06982, 202704.0], [166.07768, 42634.0], [167.08545, 180807.0], [168.09332, 101610.0], [169.10109, 694668.0], [170.10445, 142134.0], [171.11673, 137438.0], [172.12012, 37279.0], [175.14801, 19825.0], [176.1559, 41599.0], [177.16371, 40634.0], [177.91374, 268655.0], [178.4154, 33808.0], [178.91226, 133436.0], [179.08537, 136058.0], [179.41383, 55105.0], [179.9108, 389281.0], [179.97592, 55102.0], [180.09329, 54353.0], [180.41243, 54955.0], [180.9093, 118996.0], [180.98384, 56713.0], [181.10103, 173318.0], [181.90784, 46311.0], [181.97322, 32086.0], [182.10889, 26317.0], [183.11674, 509802.0], [184.12009, 112250.0], [185.13236, 114292.0], [186.13968, 44449.0], [190.07767, 38556.0], [190.1676, 838155.0], [191.08545, 36612.0], [191.93405, 26531.0], [192.09316, 50704.0], [193.10114, 94748.0], [194.10898, 45548.0], [195.11673, 140457.0], [196.12471, 36203.0], [197.13242, 189802.0], [198.14021, 94421.0], [199.14803, 309461.0], [200.15596, 67829.0], [201.9135, 18047.0], [202.07768, 40823.0], [204.0936, 23267.0], [204.18263, 31164.0], [205.10114, 38498.0], [206.10875, 19955.0], [207.03236, 17913.0], [207.11673, 43039.0], [208.12474, 18393.0], [209.13246, 129910.0], [210.14047, 54762.0], [211.14809, 58460.0], [212.15631, 77031.0], [212.88263, 59616.0], [213.16371, 56287.0], [213.88113, 124056.0], [214.87974, 172048.0], [214.94499, 34308.0], [215.87808, 71574.0], [215.9529, 59279.0], [216.87677, 68912.0], [216.9563, 36497.0], [217.94988, 58482.0], [219.11687, 23550.0], [223.14807, 57316.0], [225.16374, 380851.0], [225.91385, 40933.0], [226.16644, 257027.0], [227.91077, 28757.0], [237.16376, 64700.0], [238.87959, 33329.0], [239.17947, 65950.0], [242.19777, 29644.0], [246.23451, 71985.0], [247.23737, 18423.0], [249.91377, 86295.0], [250.92181, 121754.0], [251.91103, 49901.0], [253.19513, 55496.0], [254.19795, 42747.0], [254.91574, 34386.0], [268.93234, 20059.0], [269.22073, 162034.0], [273.84891, 33886.0], [279.21063, 17843.0], [281.22656, 199358.0], [285.89044, 327277.0], [286.89383, 91979.0], [287.88751, 446306.0], [288.89069, 98325.0], [289.88458, 218972.0], [290.88803, 46692.0], [291.88196, 88833.0], [297.84799, 24849.0], [307.24197, 18507.0], [309.2576, 426501.0], [310.26044, 145286.0], [319.85141, 36596.0], [320.8591, 114896.0], [321.8486, 71800.0], [322.85638, 22803.0], [323.86307, 65387.0], [324.85339, 105331.0], [326.85062, 40742.0], [335.27301, 18607.0], [337.289, 201784.0], [349.28839, 22541.0], [355.82809, 488848.0], [356.83151, 100301.0], [357.82507, 883249.0], [358.8284, 162227.0], [359.82217, 650631.0], [360.82538, 156822.0], [361.81924, 183510.0], [362.82257, 55454.0], [363.81616, 99003.0], [365.3201, 290424.0], [390.79776, 88649.0], [392.79419, 133375.0], [393.80002, 18889.0], [394.79114, 104713.0], [395.79706, 44485.0], [396.7883, 92216.0], [398.78491, 32389.0], [410.39124, 19141.0], [425.76611, 184224.0], [426.76935, 75381.0], [427.76276, 1402259.0], [428.76608, 195587.0], [429.75974, 1711690.0], [430.763, 57542.0], [431.75684, 1092960.0], [432.76032, 145693.0], [433.7536, 243125.0], [434.75699, 52471.0], [435.75064, 35264.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10Cl12", "inchikey": "GVYLCNUFSHDAAW-UHFFFAOYSA-N", "smiles": "C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "num_peaks": "86", "compound_name": "Mirex", "retention_time": null, "retention_index": 2586.7, "precursor_mz": 512.64551, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[94.96834, 231901.0], [95.96679, 126761.0], [105.93711, 88933.0], [112.45268, 97699.0], [113.45122, 98670.0], [116.90597, 399267.0], [117.93709, 138020.0], [118.90304, 580398.0], [118.9683, 136787.0], [119.93417, 90483.0], [119.99946, 233471.0], [120.90007, 142332.0], [129.93716, 356842.0], [130.93568, 199256.0], [131.93417, 280617.0], [140.90594, 594941.0], [141.93713, 197128.0], [142.903, 667466.0], [143.93416, 130109.0], [144.90006, 189489.0], [148.42004, 95552.0], [153.93707, 143383.0], [154.90294, 69390.0], [155.93411, 101282.0], [164.90588, 445254.0], [165.90451, 473129.0], [166.90294, 536820.0], [167.93407, 228847.0], [168.89995, 111627.0], [189.937, 273924.0], [190.90289, 100238.0], [191.93407, 207119.0], [200.88251, 362528.0], [201.87181, 178565.0], [202.87959, 338494.0], [204.87663, 103317.0], [224.90591, 108962.0], [226.90298, 92047.0], [234.84367, 2962400.0], [235.84578, 277015.0], [236.84068, 4542710.0], [237.84392, 421664.0], [238.83771, 3008444.0], [239.83984, 258351.0], [240.83473, 892376.0], [241.83685, 72354.0], [242.8318, 147848.0], [259.87488, 300924.0], [260.84091, 91831.0], [261.87189, 402656.0], [262.83816, 73682.0], [263.86905, 199623.0], [269.81265, 3570182.0], [270.81592, 217905.0], [271.80963, 6830630.0], [272.81296, 429664.0], [273.80661, 5130262.0], [274.80994, 336036.0], [275.80356, 2275102.0], [276.80682, 131951.0], [277.80063, 467431.0], [282.8436, 93393.0], [284.84073, 154617.0], [286.83789, 109277.0], [297.8486, 86899.0], [305.81241, 95847.0], [307.80951, 189381.0], [309.80652, 126769.0], [329.81238, 420944.0], [331.80939, 882280.0], [332.81229, 84265.0], [333.80643, 707434.0], [335.8035, 295819.0], [337.80054, 70572.0], [352.78116, 122592.0], [354.77832, 285214.0], [356.77527, 218370.0], [358.77249, 131841.0], [366.77832, 115510.0], [367.78613, 103137.0], [368.77554, 118290.0], [369.78293, 97713.0], [399.75009, 121119.0], [401.74728, 326085.0], [403.74429, 358929.0], [405.7413, 227519.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-CDRYSYESSA-N", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98396": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03858": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04642": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "82.94498": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98396": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99962": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.9996": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96066": "Theoretical m/z 108.960634, Mass diff 0 (0.24 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99955": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96062": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96062": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92163": "Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "146.9762": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "156.93721": "Theoretical m/z 156.937311, Mass diff 0 (0.64 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True", "168.93727": "Theoretical m/z 168.937858, Mass diff 0 (0 ppm), Formula C5H4Cl3", "180.93718": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91392": "Theoretical m/z 216.913995, Mass diff 0 (0.35 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "69", "compound_name": "beta-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1775.6, "precursor_mz": 271.0274, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.98396, 384169.0], [74.01509, 267435.0], [75.02296, 588821.0], [77.03858, 395642.0], [78.04642, 95462.0], [82.94498, 989318.0], [83.9761, 96051.0], [84.98396, 1295101.0], [85.97314, 88069.0], [86.98103, 359906.0], [86.99962, 832796.0], [88.99665, 169236.0], [95.9528, 306359.0], [97.94987, 198817.0], [98.9996, 303620.0], [100.99669, 93585.0], [108.96066, 2580232.0], [109.96398, 100678.0], [110.95768, 2025179.0], [110.99955, 261929.0], [112.00742, 248136.0], [112.9547, 428432.0], [112.99661, 137486.0], [120.96062, 684336.0], [121.96844, 259760.0], [122.95764, 421029.0], [123.96552, 163100.0], [126.99449, 126847.0], [128.00233, 110454.0], [129.0101, 226107.0], [132.96062, 381347.0], [133.96843, 107178.0], [134.95766, 307984.0], [136.97328, 85105.0], [139.00572, 349256.0], [141.00276, 117920.0], [142.92163, 294579.0], [144.91866, 404889.0], [145.96838, 1290939.0], [146.9157, 151827.0], [146.9762, 855403.0], [147.96541, 823903.0], [148.97325, 489367.0], [149.96242, 142266.0], [155.92937, 224069.0], [156.93721, 137466.0], [157.92648, 228874.0], [158.9343, 82047.0], [162.97112, 98488.0], [168.93727, 125504.0], [170.93431, 86533.0], [172.96669, 930803.0], [174.96376, 551988.0], [176.96089, 93954.0], [179.92955, 86736.0], [180.93718, 8005130.0], [181.94054, 631383.0], [182.93419, 7765628.0], [183.93758, 506364.0], [184.93121, 2517101.0], [185.93463, 164683.0], [186.92825, 261587.0], [216.91392, 3001600.0], [217.91725, 269600.0], [218.91092, 3878263.0], [219.91429, 286021.0], [220.90796, 1933846.0], [221.91126, 132336.0], [222.90498, 416786.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-SHFUYGGZSA-N", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98394": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03855": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.0464": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "82.94496": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98394": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.9996": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99959": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96063": "Theoretical m/z 108.960634, Mass diff 0 (0.03 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99952": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96058": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96059": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.9216": "Theoretical m/z 142.921655, Mass diff 0 (0.38 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "146.97614": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "180.93713": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91385": "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "62", "compound_name": "alpha-1,2,3,4,5,6-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1732.4, "precursor_mz": 281.05096, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.98394, 420973.0], [74.01508, 344355.0], [75.02293, 843391.0], [77.03855, 535540.0], [78.0464, 134448.0], [82.94496, 1033768.0], [84.98394, 1498352.0], [86.981, 417274.0], [86.9996, 897496.0], [88.99664, 136765.0], [91.05422, 141238.0], [93.0335, 138418.0], [95.95278, 331149.0], [97.94984, 194848.0], [98.99959, 284293.0], [108.96063, 2122936.0], [110.95766, 1887936.0], [110.99952, 418339.0], [112.0074, 320416.0], [112.95468, 384484.0], [120.96058, 866780.0], [121.96836, 235192.0], [122.95761, 529711.0], [126.99446, 199962.0], [128.00227, 215272.0], [129.0101, 309819.0], [132.96059, 347078.0], [133.96838, 129866.0], [134.95761, 296741.0], [139.00569, 506250.0], [141.00273, 159056.0], [142.9216, 246338.0], [144.91866, 470445.0], [145.96834, 1843600.0], [146.95738, 229861.0], [146.97614, 965175.0], [147.96538, 1286384.0], [148.97322, 400014.0], [149.96245, 225706.0], [155.92934, 537858.0], [157.92641, 531812.0], [159.92339, 157520.0], [162.97104, 179670.0], [172.96664, 1385287.0], [174.9637, 858189.0], [176.96086, 131355.0], [179.92934, 137941.0], [180.93713, 12834147.0], [181.94046, 970679.0], [182.93413, 12281422.0], [183.93747, 776387.0], [184.93117, 3885810.0], [185.93452, 272499.0], [186.92819, 359296.0], [215.90608, 134866.0], [216.91385, 3267066.0], [217.90314, 424734.0], [218.91086, 4126228.0], [219.91422, 304314.0], [220.9079, 2064129.0], [221.91126, 140613.0], [222.90491, 459059.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-GNIYUCBRSA-N", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02291": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04638": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "82.94495": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98393": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.9996": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99956": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96062": "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "108.98389": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "110.99954": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96057": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96057": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92157": "Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "144.96039": "Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2", "146.97615": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "156.93715": "Theoretical m/z 156.937311, Mass diff 0 (1.02 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True", "180.93712": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91383": "Theoretical m/z 216.913995, Mass diff 0 (0.76 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "67", "compound_name": "Lindane", "retention_time": null, "retention_index": 1798.0, "precursor_mz": 281.05078, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.98392, 346306.0], [74.01507, 283863.0], [75.02291, 827252.0], [77.03854, 521830.0], [78.04638, 120533.0], [82.94495, 880903.0], [84.98393, 1283124.0], [86.981, 343059.0], [86.9996, 769428.0], [88.99662, 143638.0], [93.03351, 162118.0], [95.04912, 101671.0], [95.95278, 318129.0], [97.94984, 188959.0], [98.99956, 272628.0], [108.96062, 2063400.0], [108.98389, 202040.0], [110.95764, 1817828.0], [110.99954, 428181.0], [112.00736, 345511.0], [112.95464, 433826.0], [112.99654, 200756.0], [120.96057, 767340.0], [121.96833, 230116.0], [122.9576, 476719.0], [123.96544, 138736.0], [126.99448, 167405.0], [128.00226, 153590.0], [129.01007, 358017.0], [132.96057, 325862.0], [133.96841, 103966.0], [134.95764, 253360.0], [139.00568, 578669.0], [141.0027, 190310.0], [142.92157, 253005.0], [144.91862, 383260.0], [144.96039, 150685.0], [145.96832, 1566089.0], [146.95738, 176457.0], [146.97615, 1077879.0], [147.96536, 1044378.0], [148.97318, 611728.0], [149.96242, 189060.0], [155.92929, 436670.0], [156.93715, 136258.0], [157.92636, 445280.0], [158.9342, 106663.0], [159.9234, 123390.0], [162.97105, 132617.0], [172.96664, 1083530.0], [174.9637, 670213.0], [179.92938, 105015.0], [180.93712, 10068607.0], [181.94046, 798400.0], [182.93411, 9692896.0], [183.93745, 680038.0], [184.93114, 3163616.0], [185.93451, 205882.0], [186.92819, 316104.0], [215.90605, 329321.0], [216.91383, 2616866.0], [217.90306, 588985.0], [218.91086, 3429776.0], [219.91414, 418581.0], [220.9079, 1628241.0], [221.91106, 141636.0], [222.90492, 363600.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-GPIVLXJGSA-N", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98393": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01506": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "82.94495": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98393": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.9996": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99955": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96062": "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99952": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96056": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96057": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92157": "Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "146.9761": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "156.93709": "Theoretical m/z 156.937311, Mass diff 0 (1.41 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True", "180.93712": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91385": "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "64", "compound_name": "delta-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1842.6, "precursor_mz": 281.05093, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.98393, 278143.0], [74.01506, 214194.0], [75.02293, 518013.0], [77.03854, 288799.0], [82.94495, 712050.0], [83.9761, 81808.0], [84.98393, 1053785.0], [86.98099, 275758.0], [86.9996, 633753.0], [88.9966, 125559.0], [95.95277, 237072.0], [97.94983, 124336.0], [98.99955, 187424.0], [108.96062, 1616225.0], [110.95763, 1228166.0], [110.99952, 191925.0], [112.00737, 242137.0], [112.95466, 285821.0], [112.99653, 120468.0], [120.96056, 649714.0], [121.96838, 177990.0], [122.95759, 395447.0], [123.96545, 109075.0], [126.9945, 130020.0], [128.00226, 120090.0], [129.01009, 229560.0], [131.08551, 86136.0], [132.09331, 286660.0], [132.96057, 241360.0], [134.9576, 175381.0], [139.00566, 284244.0], [141.0027, 97317.0], [142.92157, 225892.0], [144.91859, 316056.0], [145.96832, 1107286.0], [146.95737, 134826.0], [146.9761, 690179.0], [147.96533, 788565.0], [148.97316, 351841.0], [149.04472, 106503.0], [149.96242, 145401.0], [155.92929, 310095.0], [156.93709, 89162.0], [157.92638, 310487.0], [159.92337, 99730.0], [162.97104, 103588.0], [172.96663, 731409.0], [174.96368, 513795.0], [179.92935, 90047.0], [180.93712, 7675515.0], [181.94044, 604221.0], [182.93413, 7615834.0], [183.93747, 530051.0], [184.93115, 2379905.0], [185.93456, 150188.0], [186.92816, 261535.0], [215.90605, 242267.0], [216.91385, 2368914.0], [217.90308, 446416.0], [218.91084, 2981816.0], [219.91418, 321257.0], [220.9079, 1422470.0], [221.91119, 116297.0], [222.90492, 315058.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-DCLYFUHFSA-N", "smiles": "Cl[C@H]1[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98395": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "82.94497": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98395": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99962": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99961": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96065": "Theoretical m/z 108.960634, Mass diff 0 (0.15 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99956": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96059": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.9606": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92163": "Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "144.96043": "Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2", "146.97615": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "180.93716": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.9139": "Theoretical m/z 216.913995, Mass diff 0 (0.44 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "66", "compound_name": "epsilon-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1865.9, "precursor_mz": 281.05087, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.98395, 291741.0], [74.01508, 267745.0], [75.02293, 645762.0], [77.03857, 407601.0], [81.06989, 152702.0], [82.94497, 673940.0], [84.98395, 1035156.0], [86.98101, 283576.0], [86.99962, 618649.0], [88.99663, 125194.0], [91.05424, 106450.0], [93.06989, 158446.0], [95.08552, 100721.0], [95.9528, 233464.0], [97.94984, 143632.0], [98.99961, 194295.0], [105.06988, 296837.0], [108.96065, 1429628.0], [110.95767, 1247905.0], [110.99956, 295071.0], [112.00739, 221602.0], [112.95469, 275146.0], [112.99657, 128338.0], [120.96059, 716472.0], [121.96841, 174392.0], [122.95764, 459008.0], [123.96548, 95208.0], [126.99451, 163314.0], [128.00226, 160616.0], [129.0101, 267281.0], [132.9606, 235371.0], [134.95764, 169142.0], [139.00571, 368698.0], [141.00276, 121188.0], [142.92163, 271205.0], [144.91867, 401776.0], [144.96043, 140369.0], [145.96837, 1567280.0], [146.95738, 171615.0], [146.97615, 700540.0], [147.96539, 1041368.0], [148.97316, 376093.0], [149.96248, 177884.0], [155.92934, 407584.0], [157.92642, 407006.0], [159.92348, 130633.0], [162.97107, 132921.0], [172.96669, 1120919.0], [174.96374, 678249.0], [176.96088, 94831.0], [179.92947, 145486.0], [180.93716, 8989883.0], [181.94051, 719388.0], [182.93417, 8633910.0], [183.9375, 609149.0], [184.9312, 2783688.0], [185.93459, 191050.0], [186.92824, 299606.0], [215.9061, 371951.0], [216.9139, 1742588.0], [217.90309, 565640.0], [218.91093, 2216978.0], [219.90021, 362516.0], [220.90796, 1072220.0], [221.91115, 116501.0], [222.90498, 216193.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6HCl5", "inchikey": "CEOCDNVZRAIOQZ-UHFFFAOYSA-N", "smiles": "ClC1=CC(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00726": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "94.96823": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "130.94487": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "142.94487": "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2", "166.92145": "Theoretical m/z 166.922208, Mass diff 0 (0 ppm), Formula C5H2Cl3", "176.90579": "Theoretical m/z 176.906015, Mass diff 0 (1.27 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True", "212.88248": "Theoretical m/z 212.882694, Mass diff 0 (1 ppm), SMILES *C=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True", "247.85138": "Theoretical m/z 247.851548, Mass diff 0 (0.68 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5]+, Rule of HR False"}, "num_peaks": "52", "compound_name": "Pentachlorobenzene", "retention_time": null, "retention_index": 1554.6, "precursor_mz": 247.85138, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00726, 304979.0], [73.04676, 364776.0], [83.9761, 512048.0], [88.9566, 338761.0], [89.95515, 291683.0], [94.96823, 264956.0], [95.97608, 393485.0], [105.9371, 341048.0], [106.93564, 482397.0], [107.97605, 3027434.0], [108.97946, 331676.0], [109.97312, 1002613.0], [117.93704, 980587.0], [119.9341, 638600.0], [123.92545, 374543.0], [124.92394, 502738.0], [125.92247, 345898.0], [130.94487, 272813.0], [141.93704, 1531404.0], [142.94487, 2193958.0], [143.93408, 1129393.0], [144.94188, 1369258.0], [158.93973, 314515.0], [166.92145, 483781.0], [168.91855, 400213.0], [176.90579, 1314124.0], [177.91357, 1846280.0], [178.9028, 1333999.0], [179.9106, 1770860.0], [180.89984, 516547.0], [181.90764, 582234.0], [195.92409, 324503.0], [197.92116, 242608.0], [212.88248, 2178814.0], [213.87181, 480949.0], [214.87953, 2892730.0], [215.88255, 382112.0], [216.87657, 1383853.0], [218.87372, 314371.0], [240.88866, 2019893.0], [242.88576, 2530689.0], [244.88281, 1256784.0], [246.8799, 262926.0], [247.85138, 14920448.0], [248.85472, 985790.0], [249.84834, 23894644.0], [250.8517, 1550090.0], [251.84531, 15203124.0], [252.84865, 896086.0], [253.84238, 4936534.0], [254.84575, 305542.0], [255.83942, 769271.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6Cl6", "inchikey": "CKAPSXZOOQJIBF-UHFFFAOYSA-N", "smiles": "ClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"70.96829": "Theoretical m/z 70.968853, Mass diff 0 (0 ppm), Formula C3Cl", "94.96831": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "140.90594": "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3", "164.90585": "Theoretical m/z 164.906558, Mass diff 0 (0 ppm), Formula C5Cl3", "176.90585": "Theoretical m/z 176.906558, Mass diff 0 (0 ppm), Formula C6Cl3", "246.84361": "Theoretical m/z 246.843723, Mass diff 0 (0.46 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5-H]+, Rule of HR True", "281.81253": "Theoretical m/z 281.812562, Mass diff 0 (0.11 ppm), SMILES ClC=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6Cl6]+, Rule of HR False"}, "num_peaks": "50", "compound_name": "Hexachlorobenzene", "retention_time": null, "retention_index": 1744.5, "precursor_mz": 281.81253, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.96829, 270855.0], [71.08552, 382184.0], [75.02605, 1021127.0], [87.04404, 610367.0], [88.45273, 156594.0], [89.03851, 155843.0], [94.96831, 460754.0], [96.98398, 331128.0], [105.93717, 655143.0], [106.93568, 804273.0], [107.93418, 431393.0], [117.9371, 752050.0], [119.93417, 461349.0], [129.9371, 239527.0], [131.93419, 184843.0], [140.90594, 464817.0], [141.9371, 3602775.0], [142.90298, 778037.0], [143.93411, 2203985.0], [144.93742, 252052.0], [145.93115, 332172.0], [164.90585, 200069.0], [166.90286, 191535.0], [176.90585, 1560908.0], [178.90289, 1562723.0], [180.89992, 497093.0], [197.13231, 210614.0], [211.87474, 2434128.0], [213.87176, 3006915.0], [214.87502, 194827.0], [215.86882, 1516281.0], [217.86581, 327010.0], [246.84361, 2669540.0], [248.84064, 4360202.0], [249.84308, 271439.0], [250.83769, 2734454.0], [252.8347, 890719.0], [274.84982, 224693.0], [276.84674, 342538.0], [278.84402, 236546.0], [281.81253, 7820156.0], [282.81589, 506675.0], [283.80948, 15203980.0], [284.81287, 989666.0], [285.80646, 12114351.0], [286.80984, 798560.0], [287.8035, 5219412.0], [288.80692, 310973.0], [289.80057, 1266524.0], [291.79761, 166467.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H8Cl4", "inchikey": "ZDYJWDIWLRZXDB-UHFFFAOYSA-N", "smiles": "ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02295": "Theoretical m/z 75.022928, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "122.99959": "Theoretical m/z 122.999605, Mass diff 0 (0.12 ppm), SMILES *C(*)(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True", "125.03858": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "137.03854": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "149.03854": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "163.05415": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "175.05405": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.0619": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03076": "Theoretical m/z 199.030908, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "211.0309": "Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl", "244.99204": "Theoretical m/z 244.991937, Mass diff 0 (0.42 ppm), SMILES *C(*)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H10Cl2-3H]+, Rule of HR True", "280.96878": "Theoretical m/z 280.968616, Mass diff 0 (0.58 ppm), SMILES *C(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H9Cl3-H]+, Rule of HR True", "315.93729": "Theoretical m/z 315.93747, Mass diff 0 (0.57 ppm), SMILES ClC(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H8Cl4]+, Rule of HR False"}, "num_peaks": "53", "compound_name": "2,4'-Dichlorodiphenyldichloroethylene", "retention_time": null, "retention_index": 2107.7, "precursor_mz": 315.93729, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01511, 394944.0], [75.02295, 444058.0], [86.01511, 178602.0], [87.02296, 949146.0], [88.03078, 337780.0], [98.01513, 347713.0], [99.02296, 498410.0], [105.01131, 1108692.0], [105.51301, 175727.0], [106.00983, 330483.0], [109.99178, 325102.0], [110.99029, 245844.0], [121.99178, 507204.0], [122.99959, 636034.0], [123.99815, 218896.0], [125.03858, 171452.0], [137.03854, 208042.0], [139.98009, 224579.0], [140.97861, 232773.0], [149.03854, 338464.0], [150.04634, 514923.0], [163.05415, 312895.0], [169.96837, 260238.0], [171.96541, 191752.0], [174.04633, 1201023.0], [175.05405, 981373.0], [176.0619, 4273755.0], [177.06526, 617277.0], [193.06473, 292976.0], [199.03076, 178828.0], [210.02303, 1979445.0], [211.0309, 597332.0], [212.02004, 633392.0], [213.02798, 194279.0], [244.99204, 292362.0], [245.99974, 16682564.0], [247.00301, 2590782.0], [247.99667, 10858925.0], [248.99998, 1604505.0], [249.99373, 1826956.0], [250.99702, 254898.0], [279.96072, 392015.0], [280.96878, 833549.0], [281.95779, 408405.0], [282.96579, 791907.0], [284.96292, 237202.0], [315.93729, 2722342.0], [316.94058, 387267.0], [317.9343, 3443356.0], [318.93765, 500840.0], [319.9313, 1639326.0], [320.93466, 240583.0], [321.92834, 344672.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10Cl4", "inchikey": "JWBOIMRXGHLCPP-UHFFFAOYSA-N", "smiles": "ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "87.02294": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "102.0464": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "137.01518": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "139.05411": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "151.05408": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "163.05412": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "165.06973": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "176.0619": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06973": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07753": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "199.03073": "Theoretical m/z 199.030908, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "201.02777": "Theoretical m/z 201.023781, Mass diff -0.005 (0 ppm), Formula C10H11Cl2", "235.00748": "Theoretical m/z 235.007587, Mass diff 0 (0.46 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True"}, "num_peaks": "45", "compound_name": "2,4'-Dichlorodiphenyldichloroethane", "retention_time": null, "retention_index": 2185.6, "precursor_mz": 301.05832, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.04679, 131354.0], [74.01508, 294517.0], [75.02293, 644146.0], [81.52684, 168585.0], [87.02294, 253354.0], [88.03076, 502348.0], [96.03378, 185607.0], [98.01511, 114628.0], [99.02293, 163054.0], [102.0464, 235660.0], [136.00738, 306702.0], [137.01518, 190389.0], [138.00444, 170033.0], [139.05411, 210713.0], [149.04478, 232713.0], [151.05408, 141817.0], [152.06187, 171356.0], [163.05412, 752376.0], [164.06189, 715588.0], [165.06973, 6513828.0], [166.0731, 892465.0], [174.04626, 200568.0], [176.0619, 1447570.0], [177.06973, 574752.0], [178.07753, 817903.0], [179.08101, 167836.0], [199.03073, 3164483.0], [200.0386, 2224420.0], [201.02777, 1337845.0], [202.03563, 809119.0], [203.039, 130910.0], [212.03862, 1373955.0], [213.04192, 258939.0], [214.03564, 441187.0], [225.04282, 242563.0], [227.03664, 199273.0], [235.00748, 11147123.0], [236.01079, 1229978.0], [237.00444, 7034778.0], [238.00777, 782476.0], [239.00148, 1067891.0], [239.09473, 170807.0], [245.99968, 129434.0], [247.99655, 148575.0], [299.06155, 178785.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9Cl5", "inchikey": "CVUGPAFCQJIYDT-UHFFFAOYSA-N", "smiles": "ClC1=CC=C(C=C1)C(C1=CC=CC=C1Cl)C(Cl)(Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01512": "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02296": "Theoretical m/z 75.022928, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "122.99962": "Theoretical m/z 122.999605, Mass diff 0 (0.13 ppm), SMILES *C(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True", "137.03857": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "151.05409": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "163.05417": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "165.06979": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "170.97615": "Theoretical m/z 170.976831, Mass diff 0 (0 ppm), Formula C8H5Cl2", "175.05412": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06195": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03081": "Theoretical m/z 199.030908, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "211.03131": "Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl", "232.992": "Theoretical m/z 232.992481, Mass diff 0 (0 ppm), Formula C13H7Cl2", "235.00755": "Theoretical m/z 235.007587, Mass diff 0 (0.16 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True", "280.96875": "Theoretical m/z 280.968622, Mass diff 0 (0.46 ppm), SMILES *C(*)(Cl)C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H11Cl3-3H]+, Rule of HR True"}, "num_peaks": "66", "compound_name": "2,4'-Dichlorodiphenyltrichloroethane", "retention_time": null, "retention_index": 2336.2, "precursor_mz": 321.92813, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01512, 136353.0], [75.02296, 246773.0], [81.52686, 99307.0], [87.02296, 170598.0], [88.03078, 237326.0], [95.08556, 54098.0], [96.03386, 84142.0], [98.01511, 73628.0], [99.02293, 133347.0], [105.01132, 139916.0], [106.00983, 68583.0], [122.99962, 112294.0], [136.00743, 264563.0], [137.03857, 91407.0], [138.00446, 122629.0], [139.0542, 70798.0], [149.0448, 101467.0], [150.04646, 108714.0], [151.05409, 63349.0], [162.04633, 55993.0], [163.05417, 408080.0], [164.06194, 426916.0], [165.06979, 2990469.0], [166.07317, 423620.0], [169.96838, 74595.0], [170.97615, 83307.0], [171.96542, 60952.0], [172.97319, 85674.0], [174.04628, 144912.0], [175.05412, 119578.0], [176.06195, 806894.0], [177.06525, 219859.0], [178.07756, 124331.0], [193.0648, 55929.0], [199.03081, 961054.0], [200.03867, 842271.0], [201.02788, 433569.0], [202.03577, 280363.0], [203.0389, 58632.0], [210.02304, 143105.0], [211.03131, 74063.0], [211.06042, 88326.0], [212.0387, 982343.0], [213.04192, 164529.0], [214.03571, 299552.0], [232.992, 56981.0], [235.00755, 5386767.0], [236.01086, 745878.0], [237.00452, 3435183.0], [238.00786, 476798.0], [239.00159, 583055.0], [240.00508, 74517.0], [245.9997, 865812.0], [247.00273, 174524.0], [247.99672, 583312.0], [248.99971, 114885.0], [249.99384, 103538.0], [280.96875, 119520.0], [281.97662, 202429.0], [282.96576, 137895.0], [283.97366, 175790.0], [284.9628, 60788.0], [285.97092, 53943.0], [315.93722, 135226.0], [317.93433, 160217.0], [319.9313, 74795.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl4O2", "inchikey": "QIKHBBZEUNSCAF-UHFFFAOYSA-N", "smiles": "ClC1=CC2=C(OC3=C(Cl)C(Cl)=CC=C3O2)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03859": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "84.98395": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "96.98401": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.0227": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "112.97882": "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO", "220.95566": "Theoretical m/z 220.956095, Mass diff 0 (0 ppm), Formula C11H3Cl2O", "228.93707": "Theoretical m/z 228.937858, Mass diff 0 (0 ppm), Formula C10H4Cl3", "256.93222": "Theoretical m/z 256.932773, Mass diff 0 (0 ppm), Formula C11H4Cl3O", "260.9263": "Theoretical m/z 260.927687, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O2", "284.92712": "Theoretical m/z 284.927143, Mass diff 0 (0.08 ppm), SMILES *C=1C(Cl)=CC=C2OC=3C=C(Cl)C=C(Cl)C3OC12, Annotation [C12H5Cl3O2-H]+, Rule of HR True", "319.89587": "Theoretical m/z 319.895997, Mass diff 0 (0.4 ppm), SMILES ClC=1C=C(Cl)C=2OC3=C(Cl)C(Cl)=CC=C3OC2C1, Annotation [C12H4Cl4O2]+, Rule of HR False"}, "num_peaks": "66", "compound_name": "1,2,7,9-Tetrachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2339.3, "precursor_mz": 319.89587, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07767, 2036.0], [77.03859, 6958.0], [82.07768, 3058.0], [83.97614, 6197.0], [84.98395, 11067.0], [92.06209, 4710.0], [96.98401, 13512.0], [97.98249, 7298.0], [99.0227, 4665.0], [104.06208, 6710.0], [105.06992, 5648.0], [106.07769, 2621.0], [109.10122, 2898.0], [112.97882, 2565.0], [114.97585, 3986.0], [115.05426, 5949.0], [121.0647, 23604.0], [124.03071, 3694.0], [131.08556, 4713.0], [146.07253, 2568.0], [150.04442, 6189.0], [157.10101, 2073.0], [157.99173, 5469.0], [159.94757, 9133.0], [160.94627, 7867.0], [166.07744, 4011.0], [167.05536, 4300.0], [169.03456, 3674.0], [173.13238, 2633.0], [184.08829, 6706.0], [192.98012, 2529.0], [193.96837, 54233.0], [194.9959, 2409.0], [195.96542, 39275.0], [196.97511, 4054.0], [197.13187, 2283.0], [207.03224, 3611.0], [207.10199, 3165.0], [208.03175, 2517.0], [220.95566, 2357.0], [225.04289, 13755.0], [227.92934, 4071.0], [228.93707, 5130.0], [230.93425, 12714.0], [230.9808, 2425.0], [239.17924, 2598.0], [256.93222, 52443.0], [257.93555, 8501.0], [258.92932, 44747.0], [260.9263, 32075.0], [262.92346, 2084.0], [268.97861, 2141.0], [282.05096, 2501.0], [283.03036, 2806.0], [284.92712, 22368.0], [286.92426, 21218.0], [288.92075, 6964.0], [319.89587, 68609.0], [320.89963, 19553.0], [321.89291, 201528.0], [322.89581, 15220.0], [323.88989, 78287.0], [324.89316, 4390.0], [325.88702, 5397.0], [356.07016, 17772.0], [400.98398, 2025.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3", "inchikey": "BZTYNSQSZHARAZ-UHFFFAOYSA-N", "smiles": "C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02294": "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01508": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "99.02292": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "123.02289": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "125.03858": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "149.03853": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "151.05411": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "185.01515": "Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C(*)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H9Cl-3H]+, Rule of HR True", "220.99208": "Theoretical m/z 220.991932, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(C(Cl)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True", "255.96072": "Theoretical m/z 255.960786, Mass diff 0 (0.26 ppm), SMILES ClC=1C=CC(=CC1)C2=CC=C(Cl)C=C2Cl, Annotation [C12H7Cl3]+, Rule of HR False"}, "num_peaks": "40", "compound_name": "2,4,4'-Trichlorobiphenyl", "retention_time": null, "retention_index": 1905.2, "precursor_mz": 255.96072, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01511, 362321.0], [75.02294, 807502.0], [85.00729, 127419.0], [86.01508, 162282.0], [87.02295, 136960.0], [92.00346, 162225.0], [93.01131, 624346.0], [94.00983, 177287.0], [98.01511, 348515.0], [99.02292, 371828.0], [109.99179, 509319.0], [110.99031, 437917.0], [122.01505, 173550.0], [123.02289, 264199.0], [124.03074, 121914.0], [125.03858, 164032.0], [149.03853, 339675.0], [150.04633, 2123600.0], [151.05411, 1159387.0], [152.05743, 136887.0], [160.00731, 174886.0], [169.0647, 381472.0], [179.06027, 251090.0], [184.00728, 147058.0], [185.01515, 189170.0], [186.02295, 7140482.0], [187.02626, 968763.0], [188.01996, 2351637.0], [189.0233, 237938.0], [219.98402, 467887.0], [220.99208, 328157.0], [221.98102, 380332.0], [222.98904, 230166.0], [255.96072, 10793160.0], [256.96405, 1401491.0], [257.9577, 10422625.0], [258.96109, 1264260.0], [259.95474, 3346546.0], [260.95807, 411088.0], [261.95181, 365239.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "LAHWLEDBADHJGA-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00732": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01511": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02298": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00733": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98405": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98404": "Theoretical m/z 108.983957, Mass diff 0 (0.76 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "119.99942": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "121.00726": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02295": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "137.03868": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "147.02287": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03859": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99957": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97646": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "288.91412": "Theoretical m/z 288.91399, Mass diff 0 (0.45 ppm), SMILES *C1=CC(Cl)=C(C=C1Cl)C2=CC(Cl)=CC=C2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True", "323.88284": "Theoretical m/z 323.882844, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "81", "compound_name": "2,2',4,5,5'-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2135.0, "precursor_mz": 323.88284, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00732, 49115.0], [73.04685, 53340.0], [73.51125, 59996.0], [74.01511, 165272.0], [75.02298, 48845.0], [85.00733, 94807.0], [86.01511, 78988.0], [91.49956, 51376.0], [92.0035, 259166.0], [92.5052, 52327.0], [93.00208, 85932.0], [96.98405, 71619.0], [98.01518, 260689.0], [99.02298, 131533.0], [107.9762, 83899.0], [108.98404, 404978.0], [109.98254, 309832.0], [110.98106, 104312.0], [119.99942, 47711.0], [121.00726, 59211.0], [122.01511, 204103.0], [123.02295, 133375.0], [126.97234, 511145.0], [127.97086, 576667.0], [128.4725, 63082.0], [128.96938, 164455.0], [131.9762, 63983.0], [137.03868, 49392.0], [143.95284, 77054.0], [144.45683, 45391.0], [144.95134, 157259.0], [145.45546, 54036.0], [146.01509, 188732.0], [147.02287, 185153.0], [148.03073, 179377.0], [149.03859, 224942.0], [157.99167, 61544.0], [161.94116, 68060.0], [162.93964, 75797.0], [163.9382, 67183.0], [181.99173, 80837.0], [182.99957, 204808.0], [184.00738, 1189237.0], [184.9966, 49662.0], [185.01071, 197139.0], [186.0044, 413810.0], [187.00778, 48114.0], [193.96841, 54801.0], [205.92654, 60721.0], [217.96851, 416228.0], [218.97646, 315808.0], [219.96552, 305748.0], [220.97353, 187740.0], [221.96256, 73169.0], [236.98686, 72373.0], [238.98399, 48982.0], [246.9825, 79209.0], [253.94518, 3888313.0], [254.94844, 421478.0], [255.94218, 3700773.0], [256.9455, 395366.0], [257.93924, 1194810.0], [258.9426, 90453.0], [259.93628, 133179.0], [287.90637, 54496.0], [288.91412, 1152832.0], [289.91681, 180443.0], [290.91113, 1581260.0], [291.91388, 164712.0], [292.9082, 700410.0], [293.91098, 62132.0], [294.90521, 164324.0], [323.88284, 2519352.0], [324.8862, 253157.0], [325.87982, 4484672.0], [326.88315, 453855.0], [327.8768, 2812167.0], [328.88016, 331733.0], [329.87387, 899687.0], [330.87717, 113344.0], [331.87085, 152004.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "SXZSFWHOSHAKMN-UHFFFAOYSA-N", "smiles": "C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01506": "Theoretical m/z 74.015103, Mass diff 0 (0.58 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "85.00724": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01505": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.02291": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98394": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "123.0228": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98389": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03848": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99936": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97614": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "323.88257": "Theoretical m/z 323.882844, Mass diff 0 (0.85 ppm), SMILES ClC=1C=CC(=CC1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "58", "compound_name": "2,3',4,4',5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2262.5, "precursor_mz": 323.88257, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01506, 121761.0], [85.00724, 50108.0], [86.01505, 74621.0], [92.00343, 189857.0], [93.00198, 69927.0], [98.01509, 182582.0], [99.02291, 88572.0], [107.97611, 56733.0], [108.98394, 260170.0], [109.98245, 208258.0], [122.015, 124258.0], [123.0228, 88868.0], [126.97224, 372193.0], [127.47389, 58260.0], [127.97074, 327513.0], [128.96925, 78844.0], [132.98389, 52453.0], [143.95276, 68973.0], [144.9512, 101142.0], [146.01497, 87971.0], [147.0228, 119807.0], [148.03061, 117157.0], [149.03848, 150431.0], [162.93951, 64638.0], [181.99155, 57645.0], [182.99936, 127651.0], [184.00722, 833968.0], [185.01054, 166521.0], [186.00423, 268578.0], [203.92932, 79849.0], [205.92633, 77316.0], [217.96829, 343836.0], [218.97614, 174083.0], [219.96532, 244678.0], [220.97337, 115430.0], [221.96231, 54197.0], [236.98679, 89669.0], [246.98233, 69443.0], [253.94498, 2202976.0], [254.94827, 311280.0], [255.94197, 1979242.0], [256.94528, 280347.0], [257.93903, 611890.0], [258.94235, 83724.0], [259.93622, 52433.0], [287.90594, 47028.0], [289.90302, 131453.0], [290.91144, 53359.0], [291.91907, 91471.0], [323.88257, 2916298.0], [324.88596, 383362.0], [325.87955, 4664260.0], [326.88287, 585781.0], [327.87649, 2744785.0], [328.87982, 371195.0], [329.87357, 928666.0], [330.8768, 124664.0], [331.87054, 133304.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "RPUMZMSNLZHIGZ-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "108.98397": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "120.98383": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "121.00719": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02286": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98392": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03859": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "144.98379": "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl", "147.02281": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98378": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "170.99942": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "180.96053": "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "204.91838": "Theoretical m/z 204.914536, Mass diff -0.004 (0 ppm), Formula C5H5Cl4", "216.96054": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "322.87479": "Theoretical m/z 322.875019, Mass diff 0 (0.71 ppm), SMILES *C=1C=C(Cl)C(=CC1Cl)C=2C=CC(Cl)=C(Cl)C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84372": "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=C(Cl)C1Cl)C2=CC(Cl)=C(Cl)C=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "94", "compound_name": "2,2',3,4,4',5'-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2356.3, "precursor_mz": 357.84372, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.04677, 37322.0], [74.01508, 72012.0], [83.97615, 65446.0], [85.00729, 78595.0], [86.01507, 66445.0], [90.49171, 37211.0], [91.05424, 37488.0], [91.49025, 34765.0], [98.01511, 172025.0], [107.97614, 49246.0], [108.48, 59586.0], [108.98397, 318358.0], [109.47859, 71962.0], [109.98247, 259236.0], [119.97612, 55278.0], [120.98383, 37309.0], [121.00719, 64004.0], [122.01503, 147119.0], [123.02286, 50120.0], [125.96446, 166625.0], [126.96297, 137117.0], [127.96152, 53454.0], [131.97612, 90947.0], [132.98392, 99028.0], [137.03859, 34213.0], [143.95274, 477648.0], [144.45442, 39984.0], [144.95125, 623040.0], [144.98379, 36440.0], [145.45291, 63006.0], [145.94977, 266997.0], [146.015, 149023.0], [146.45143, 35546.0], [146.94829, 47659.0], [147.02281, 93557.0], [148.03059, 101898.0], [149.04475, 43584.0], [156.98378, 37056.0], [157.99165, 61243.0], [161.43738, 36083.0], [161.93176, 63881.0], [162.43587, 58508.0], [170.99942, 34702.0], [179.92001, 102524.0], [180.91856, 121919.0], [180.96053, 40100.0], [181.91713, 37788.0], [181.99161, 246728.0], [182.9994, 191896.0], [183.98871, 96091.0], [184.99641, 39095.0], [203.92938, 41978.0], [204.91838, 34124.0], [215.95274, 40255.0], [216.96054, 91272.0], [217.96837, 1054255.0], [218.97166, 204929.0], [219.96539, 671639.0], [220.96874, 80982.0], [221.96242, 111605.0], [225.0428, 37277.0], [227.92924, 48760.0], [229.92635, 43381.0], [237.89034, 38952.0], [239.8875, 62659.0], [251.92935, 229459.0], [252.93759, 212847.0], [253.92645, 220901.0], [254.93457, 204139.0], [256.93176, 63527.0], [287.9061, 2293216.0], [288.90939, 308496.0], [289.90311, 2906178.0], [290.90637, 378323.0], [291.90015, 1211029.0], [292.90338, 182757.0], [293.89722, 304835.0], [294.90036, 38263.0], [322.87479, 486244.0], [323.87903, 84400.0], [324.87183, 781733.0], [325.87616, 58304.0], [326.86887, 491506.0], [327.87302, 57032.0], [328.86588, 149591.0], [357.84372, 1755078.0], [358.84705, 227966.0], [359.84067, 3308778.0], [360.84402, 427879.0], [361.83768, 2589457.0], [362.8411, 338154.0], [363.83466, 1091533.0], [364.83798, 147240.0], [365.8316, 254076.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "MVWHGTYKUMDIHL-UHFFFAOYSA-N", "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00729": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00727": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98402": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02289": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98398": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "120.98393": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "121.00719": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02285": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98392": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03854": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "144.98401": "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl", "147.02286": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98386": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "168.98369": "Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl", "170.99942": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "178.92154": "Theoretical m/z 178.921665, Mass diff 0 (0.7 ppm), SMILES *C=1C=C(Cl)C(Cl)=CC1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True", "180.96054": "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2", "182.99937": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96065": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "322.87488": "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84375": "Theoretical m/z 357.843873, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "118", "compound_name": "2,2',4,4',5,5'-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2293.5, "precursor_mz": 367.8283, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00729, 49024.0], [73.04681, 57476.0], [73.5112, 29476.0], [74.01509, 67967.0], [83.97617, 56218.0], [85.00727, 64327.0], [86.0151, 55344.0], [90.49173, 44002.0], [90.99567, 32472.0], [91.05427, 27277.0], [91.49959, 30919.0], [96.98402, 30930.0], [98.01512, 133004.0], [99.02289, 39595.0], [107.97611, 84343.0], [108.48003, 50116.0], [108.98398, 298489.0], [109.48566, 54479.0], [109.9825, 215494.0], [110.98105, 61171.0], [119.97614, 49388.0], [120.98393, 29741.0], [121.00719, 51469.0], [122.01508, 119989.0], [123.02285, 49211.0], [125.96448, 145901.0], [126.96298, 139985.0], [127.96149, 45906.0], [131.97614, 77638.0], [132.98392, 81237.0], [133.97311, 43869.0], [134.98088, 36438.0], [137.03854, 32557.0], [143.95279, 426571.0], [144.45441, 46231.0], [144.95128, 518072.0], [144.98401, 28770.0], [145.45294, 59909.0], [145.9498, 375499.0], [146.01502, 146001.0], [146.4514, 27963.0], [146.94827, 51493.0], [147.02286, 155576.0], [148.03067, 82838.0], [149.04477, 38976.0], [155.97597, 38072.0], [156.98386, 37017.0], [157.99165, 46142.0], [160.93318, 31362.0], [161.43715, 39863.0], [161.9317, 55568.0], [162.43587, 60388.0], [162.93028, 40911.0], [163.43442, 39603.0], [168.98369, 38898.0], [170.99942, 33348.0], [178.92154, 37180.0], [179.9201, 61517.0], [180.91866, 105500.0], [180.96054, 47535.0], [181.91719, 31389.0], [181.99167, 171559.0], [182.99937, 165339.0], [183.98871, 80929.0], [184.99661, 45156.0], [191.95267, 32998.0], [193.94952, 25740.0], [201.01007, 28268.0], [203.92946, 46036.0], [204.91864, 27706.0], [205.92651, 44218.0], [215.9528, 32365.0], [216.96065, 79414.0], [217.96841, 914005.0], [218.97163, 174850.0], [219.96542, 573949.0], [220.96875, 82699.0], [221.96249, 94643.0], [225.04279, 34534.0], [227.9294, 34191.0], [229.92654, 34162.0], [234.97116, 27562.0], [237.8904, 26616.0], [239.88756, 32340.0], [251.92949, 188559.0], [252.93764, 185949.0], [253.9265, 225013.0], [254.93463, 178664.0], [255.92358, 91846.0], [256.93185, 63653.0], [270.94806, 36967.0], [272.94516, 26749.0], [280.94339, 29758.0], [287.90616, 1931071.0], [288.90942, 262630.0], [289.90314, 2492554.0], [290.90637, 318058.0], [291.90021, 1180105.0], [292.90341, 148383.0], [293.89728, 267800.0], [294.90008, 29057.0], [322.87488, 566478.0], [323.87881, 99462.0], [324.87186, 932705.0], [325.87595, 121902.0], [326.8689, 579577.0], [327.87176, 72427.0], [328.86597, 185670.0], [330.86307, 28803.0], [357.84375, 1294426.0], [358.84711, 162895.0], [359.84073, 2498988.0], [360.84415, 310415.0], [361.83774, 1928409.0], [362.8411, 245951.0], [363.83472, 820674.0], [364.83807, 103641.0], [365.8316, 195654.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "WBHQEUPUMONIKF-UHFFFAOYSA-N", "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00728": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00726": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "97.00721": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "106.94494": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "108.98386": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "109.00729": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "119.99937": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "121.00717": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "130.94495": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "132.98379": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "142.94493": "Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "147.02278": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98387": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "166.94495": "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2", "180.98386": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "204.96051": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "214.92139": "Theoretical m/z 214.922208, Mass diff 0 (0 ppm), Formula C9H2Cl3", "216.96066": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "286.89841": "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4", "356.83578": "Theoretical m/z 356.836048, Mass diff 0 (0.75 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.80481": "Theoretical m/z 391.804902, Mass diff 0 (0.23 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "122", "compound_name": "2,2',3,4,4',5,5'-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2504.8, "precursor_mz": 391.80481, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00728, 35826.0], [73.0468, 39971.0], [74.01507, 30362.0], [83.97613, 42210.0], [85.00726, 39218.0], [86.01507, 36870.0], [89.98776, 40502.0], [90.49173, 45364.0], [90.99559, 27944.0], [91.05424, 30969.0], [95.9761, 22043.0], [97.00721, 20897.0], [98.01511, 61238.0], [106.94494, 23188.0], [107.47217, 27740.0], [107.97608, 102915.0], [108.47995, 57727.0], [108.98386, 33828.0], [109.00729, 67820.0], [110.0151, 58007.0], [117.9371, 21693.0], [119.9761, 44531.0], [119.99937, 54729.0], [121.00717, 34394.0], [122.01507, 72476.0], [125.46052, 34042.0], [125.96443, 203426.0], [126.45897, 55841.0], [126.96295, 200972.0], [127.46461, 34183.0], [127.96147, 56168.0], [130.94495, 26910.0], [131.9761, 86933.0], [132.98379, 60059.0], [133.97319, 34141.0], [141.9371, 26207.0], [142.94493, 112323.0], [143.94345, 129582.0], [143.976, 29648.0], [144.94194, 57527.0], [146.01498, 170141.0], [147.02278, 73125.0], [155.97597, 41708.0], [156.98387, 30091.0], [157.97296, 26358.0], [160.93321, 275102.0], [161.43491, 39307.0], [161.93175, 455646.0], [162.43341, 49854.0], [162.93027, 222075.0], [163.43188, 35040.0], [163.92874, 87935.0], [166.94495, 27256.0], [167.9761, 40242.0], [168.94196, 23075.0], [178.41779, 25465.0], [178.91216, 42363.0], [179.41618, 34941.0], [179.91072, 44525.0], [179.97597, 100996.0], [180.41473, 45014.0], [180.98386, 75325.0], [181.99155, 179822.0], [182.99496, 33027.0], [191.95273, 42602.0], [193.94974, 25912.0], [195.9019, 31066.0], [196.90054, 74280.0], [197.89903, 56754.0], [198.89754, 38073.0], [203.92952, 26883.0], [204.96051, 26554.0], [206.9763, 20614.0], [214.92139, 24094.0], [215.95273, 137657.0], [216.96066, 114687.0], [217.94974, 119056.0], [218.95775, 78085.0], [219.94693, 30079.0], [237.8904, 20626.0], [251.92937, 726661.0], [252.93256, 139554.0], [253.92639, 717337.0], [254.92966, 96889.0], [255.92346, 195870.0], [256.92676, 31453.0], [261.89026, 21240.0], [263.88751, 32346.0], [285.89047, 103154.0], [286.89841, 153754.0], [287.88745, 151855.0], [288.89545, 191413.0], [289.88464, 85894.0], [290.89255, 94385.0], [291.90131, 37011.0], [321.86694, 1209727.0], [322.87012, 160656.0], [323.86392, 1933824.0], [324.8671, 247500.0], [325.86096, 1138098.0], [326.8641, 153575.0], [327.85797, 360189.0], [328.86121, 50951.0], [329.85492, 25574.0], [356.83578, 309802.0], [357.84088, 47489.0], [358.83282, 517099.0], [359.83777, 90974.0], [360.82986, 440087.0], [361.83398, 69329.0], [362.82694, 180250.0], [363.83026, 22548.0], [364.82376, 28817.0], [391.80481, 803866.0], [392.80817, 104528.0], [393.80167, 1690056.0], [394.80502, 232676.0], [395.79871, 1517478.0], [396.80212, 216255.0], [397.79572, 817244.0], [398.79916, 119227.0], [399.79269, 220494.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "HCWZEPKLWVAEOV-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00728": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.0229": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "96.98392": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02289": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98396": "Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02286": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "135.02289": "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3", "144.96051": "Theoretical m/z 144.960636, Mass diff 0 (0.87 ppm), SMILES *C1=CC(Cl)=CC=C1Cl, Annotation [C6H4Cl2-H]+, Rule of HR True", "146.99942": "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl", "147.02281": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03848": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "158.99947": "Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl", "185.01506": "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl", "254.95282": "Theoretical m/z 254.952961, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92169": "Theoretical m/z 289.921815, Mass diff 0 (0.43 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "70", "compound_name": "2,2',5,5'-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1967.4, "precursor_mz": 289.92169, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.98392, 71693.0], [73.0468, 80242.0], [74.01507, 336544.0], [75.02293, 367713.0], [85.00728, 138714.0], [86.01507, 161851.0], [87.0229, 93097.0], [92.00343, 567988.0], [92.50509, 85530.0], [93.00199, 198648.0], [96.98392, 115879.0], [98.01507, 404479.0], [99.02289, 308638.0], [106.51041, 78043.0], [108.98396, 201972.0], [109.99176, 853173.0], [110.49343, 97244.0], [110.99026, 579734.0], [111.98881, 85321.0], [122.01504, 252879.0], [123.02286, 360572.0], [124.0307, 133618.0], [126.97225, 267640.0], [127.47623, 73300.0], [127.97077, 254758.0], [128.4747, 72290.0], [128.96934, 80746.0], [135.02289, 83372.0], [144.96051, 112378.0], [145.95906, 116038.0], [146.01498, 100325.0], [146.99942, 129562.0], [147.02281, 222398.0], [148.03059, 135381.0], [149.03848, 557144.0], [150.04626, 1694279.0], [151.04958, 235049.0], [158.99947, 82437.0], [160.00728, 74173.0], [169.96825, 89886.0], [184.00725, 795416.0], [185.01506, 544444.0], [186.00429, 337156.0], [187.01213, 154308.0], [193.96826, 82187.0], [203.02562, 305147.0], [205.02272, 95630.0], [213.02127, 202593.0], [219.98395, 7135788.0], [220.98724, 927331.0], [221.98093, 4612360.0], [222.98428, 591045.0], [223.97798, 763507.0], [224.98137, 92759.0], [253.94502, 129445.0], [254.95282, 3046484.0], [255.95593, 477836.0], [256.94983, 2943332.0], [257.95288, 384284.0], [258.94696, 913976.0], [259.94989, 106619.0], [260.94409, 100056.0], [289.92169, 4850866.0], [290.92505, 625450.0], [291.91867, 6226534.0], [292.92203, 807667.0], [293.91571, 2993889.0], [294.91898, 378662.0], [295.91266, 648459.0], [296.91586, 79360.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "CKUBKYSLNCKBOI-UHFFFAOYSA-N", "smiles": "C1=CC(=CC(=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01507": "Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02292": "Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00725": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01504": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02292": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "96.98399": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02291": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98396": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "111.02286": "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3", "123.02286": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "182.99928": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "185.01514": "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl", "218.97629": "Theoretical m/z 218.976281, Mass diff 0 (0.04 ppm), SMILES *C=1C=CC=C(C1)C2=C(*)C=C(Cl)C=C2Cl, Annotation [C12H8Cl2-3H]+, Rule of HR True", "254.95299": "Theoretical m/z 254.952961, Mass diff 0 (0.12 ppm), SMILES *C=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92172": "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "61", "compound_name": "2,3',4,6-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1958.0, "precursor_mz": 289.92172, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01507, 168854.0], [75.02292, 192552.0], [85.00725, 77142.0], [86.01504, 81705.0], [87.02292, 61389.0], [92.00343, 345697.0], [93.00201, 111447.0], [96.98399, 67706.0], [98.01508, 239063.0], [99.02291, 155481.0], [108.98396, 127841.0], [109.99177, 414078.0], [110.99027, 278224.0], [111.02286, 62866.0], [121.02834, 84986.0], [122.01504, 148529.0], [123.02286, 210108.0], [124.03072, 54174.0], [126.97225, 181145.0], [127.47397, 57521.0], [127.97076, 165187.0], [128.9693, 58802.0], [146.015, 98418.0], [147.0228, 89928.0], [147.06548, 86753.0], [148.03066, 69753.0], [149.02322, 1010868.0], [150.04628, 971692.0], [151.04956, 137323.0], [160.0072, 56012.0], [177.09088, 57300.0], [182.99928, 55799.0], [184.00726, 527912.0], [185.01514, 327636.0], [186.00426, 222024.0], [187.01215, 91797.0], [193.9682, 60086.0], [203.02564, 159382.0], [205.02277, 57946.0], [205.08565, 57595.0], [213.02129, 110882.0], [218.97629, 61407.0], [219.98398, 3719134.0], [220.98724, 579427.0], [221.98097, 2286110.0], [222.98425, 322337.0], [223.97798, 390997.0], [253.94499, 148375.0], [254.95299, 329668.0], [255.94209, 187557.0], [256.94998, 349915.0], [257.9393, 94393.0], [258.94702, 103314.0], [289.92172, 4329966.0], [290.92511, 612410.0], [291.9187, 5407150.0], [292.92203, 783945.0], [293.91571, 2553950.0], [294.91888, 377218.0], [295.91263, 535235.0], [296.91598, 73875.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "HDULUCZRGGWTMZ-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00727": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.02289": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98393": "Theoretical m/z 108.983957, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02285": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "144.9839": "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl", "146.99951": "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03845": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "185.01498": "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl", "254.9529": "Theoretical m/z 254.952961, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=C(Cl)C=C(Cl)C2, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92172": "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "51", "compound_name": "2,3',5',6-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1964.7, "precursor_mz": 289.92172, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01507, 4419034.0], [75.02293, 6029389.0], [85.00727, 2330167.0], [86.01507, 2539083.0], [92.00343, 10022139.0], [93.00198, 3206603.0], [98.01509, 7002333.0], [99.02289, 5541008.0], [108.98393, 1858136.0], [109.99176, 9472445.0], [110.99026, 7249389.0], [122.01502, 2568782.0], [123.02285, 6152980.0], [126.97224, 4695100.0], [127.47616, 1590950.0], [127.97076, 4936486.0], [128.47467, 1699812.0], [144.9839, 1557854.0], [146.01492, 1600908.0], [146.99951, 1744582.0], [147.0228, 3618044.0], [148.03066, 2657064.0], [149.03845, 9980351.0], [150.04626, 28800946.0], [151.04962, 2782250.0], [169.96837, 1575990.0], [184.00726, 15267581.0], [185.01498, 10438484.0], [186.0043, 6247950.0], [187.01201, 3361732.0], [203.02566, 2998792.0], [219.98396, 114490120.0], [220.98727, 15845796.0], [221.98094, 75084184.0], [222.98424, 10050279.0], [223.97798, 12443963.0], [224.98134, 1557077.0], [253.94496, 3163522.0], [254.9529, 17607464.0], [255.94205, 5443356.0], [256.94998, 17173664.0], [257.95276, 3018352.0], [258.94696, 5393340.0], [289.92172, 122066280.0], [290.92508, 15353658.0], [291.9187, 154295952.0], [292.92203, 20451212.0], [293.91568, 61936836.0], [294.91894, 9001801.0], [295.91263, 11631765.0], [296.91598, 1904012.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "SUOAMBOBSWRMNQ-UHFFFAOYSA-N", "smiles": "ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00729": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98399": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98399": "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "120.98395": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "123.02289": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98396": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03859": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "147.02284": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.0385": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "158.9995": "Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl", "182.99951": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.9764": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "288.914": "Theoretical m/z 288.91399, Mass diff 0 (0.04 ppm), SMILES *C1=C(Cl)C=C(Cl)C=C1C=2C=CC(Cl)=CC2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True", "323.88272": "Theoretical m/z 323.882844, Mass diff 0 (0.38 ppm), SMILES ClC=1C=CC(=C(Cl)C1)C2=CC(Cl)=CC(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "89", "compound_name": "2,2',3,4',5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2134.2, "precursor_mz": 323.88272, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00729, 1413012.0], [73.5112, 828937.0], [74.0151, 2308691.0], [75.02293, 862082.0], [83.97614, 948542.0], [85.00729, 1343116.0], [86.01511, 1285818.0], [91.49956, 828504.0], [92.00346, 4153861.0], [92.50514, 619015.0], [93.00204, 1172871.0], [96.98399, 1005127.0], [98.01511, 3613357.0], [99.02293, 1828363.0], [107.97612, 1159370.0], [108.98399, 5734263.0], [109.48568, 742034.0], [109.98249, 4221164.0], [110.981, 1390199.0], [119.97619, 789206.0], [120.98395, 882507.0], [122.01507, 3084588.0], [123.02289, 2629704.0], [124.03074, 616613.0], [126.97229, 8263970.0], [127.47397, 1095289.0], [127.9708, 8049811.0], [128.47246, 890525.0], [128.96932, 2529931.0], [131.97607, 880075.0], [132.98396, 1166189.0], [134.01502, 785739.0], [134.981, 694237.0], [137.03859, 789862.0], [143.95277, 1944843.0], [144.45679, 667913.0], [144.95129, 2619597.0], [145.45532, 834756.0], [145.94984, 1074221.0], [146.01508, 3121011.0], [147.02284, 2908670.0], [148.03067, 2710110.0], [149.0385, 3709466.0], [157.99167, 883768.0], [158.9995, 623553.0], [162.93959, 939836.0], [163.93811, 645968.0], [181.99165, 1207834.0], [182.99951, 3261786.0], [184.00729, 18871096.0], [185.01062, 3407926.0], [186.00435, 6227024.0], [187.00768, 727016.0], [193.96832, 875071.0], [205.92641, 584848.0], [217.96838, 6022010.0], [218.9764, 5208298.0], [219.96542, 4627166.0], [220.97346, 3082795.0], [221.96242, 1099147.0], [222.97046, 618837.0], [236.98692, 1136109.0], [238.98372, 682602.0], [246.98245, 1204291.0], [248.97952, 815047.0], [253.94508, 57280164.0], [254.94836, 7761293.0], [255.94206, 55440044.0], [256.9454, 7009622.0], [257.93912, 17478932.0], [258.94244, 2150148.0], [259.93622, 2007112.0], [287.90591, 785468.0], [288.914, 23386100.0], [289.9169, 3832980.0], [290.91101, 29685224.0], [291.91394, 4005193.0], [292.90805, 14183492.0], [293.9111, 1775306.0], [294.90497, 2984590.0], [323.88272, 35021692.0], [324.88605, 4293714.0], [325.87967, 55625832.0], [326.883, 7154100.0], [327.87665, 34696428.0], [328.87997, 4499654.0], [329.87372, 11441034.0], [330.87711, 1418243.0], [331.87076, 1811195.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "BQENMISTWGTJIJ-UHFFFAOYSA-N", "smiles": "ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01507": "Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02294": "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00728": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01508": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98396": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "123.02287": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.9839": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.0385": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99945": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97638": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "323.88266": "Theoretical m/z 323.882844, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=C(C1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "58", "compound_name": "2,3,3',4,5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2258.7, "precursor_mz": 323.88266, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01507, 1480924.0], [75.02294, 969196.0], [85.00728, 921775.0], [86.01508, 788128.0], [92.00344, 3230023.0], [93.00199, 968051.0], [98.01511, 2377935.0], [99.0229, 1229602.0], [107.97609, 1234356.0], [108.98396, 4200307.0], [109.98248, 3404975.0], [122.01504, 2039627.0], [123.02287, 1803384.0], [126.97226, 5951016.0], [127.97076, 5522212.0], [128.47243, 704096.0], [128.96927, 1830038.0], [131.97609, 1113315.0], [132.9839, 900849.0], [143.95276, 2042551.0], [144.95128, 2883706.0], [145.94977, 1107744.0], [146.01503, 2175366.0], [147.0228, 1674502.0], [148.03064, 1605556.0], [149.0385, 3296970.0], [182.99945, 2475054.0], [184.00726, 15100134.0], [184.99654, 711499.0], [185.0106, 2250271.0], [186.00429, 4730404.0], [193.9682, 768854.0], [217.96837, 5214658.0], [218.97638, 3481540.0], [219.96535, 4231638.0], [220.9735, 2006493.0], [236.98671, 956661.0], [246.98244, 932084.0], [253.94501, 38403068.0], [254.9483, 5545256.0], [255.94203, 36823152.0], [256.94534, 3474397.0], [257.93909, 11322146.0], [258.94244, 1595360.0], [259.93619, 1010009.0], [287.9061, 1353893.0], [288.91422, 1334546.0], [289.90314, 1845523.0], [290.91119, 1870134.0], [323.88266, 43504888.0], [324.88602, 3190552.0], [325.87961, 69130656.0], [326.88296, 5999174.0], [327.87656, 43809764.0], [328.87994, 5217890.0], [329.87363, 13903349.0], [330.87698, 1536312.0], [331.87064, 2172725.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "MXVAYAXIPRGORY-UHFFFAOYSA-N", "smiles": "ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00732": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01511": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.02295": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98399": "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C=1C=C(*)C=C(Cl)C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02293": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98396": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02287": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03856": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99953": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97649": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "323.88278": "Theoretical m/z 323.882844, Mass diff 0 (0.2 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "59", "compound_name": "3,3',4,5,5'-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2316.2, "precursor_mz": 323.88278, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00732, 876875.0], [74.01511, 2011304.0], [83.97617, 860068.0], [85.00729, 1040532.0], [86.0151, 1022134.0], [92.00346, 3116206.0], [93.00201, 1008347.0], [98.01513, 2732094.0], [99.02295, 1703694.0], [107.97613, 934995.0], [108.98399, 4744768.0], [109.9825, 3377600.0], [110.98101, 1075884.0], [122.0151, 1821010.0], [123.02293, 1686068.0], [126.9723, 6111749.0], [127.47396, 862206.0], [127.97081, 5795984.0], [128.96933, 1829834.0], [132.98396, 949485.0], [143.95281, 1700985.0], [144.95132, 2217990.0], [145.94981, 882647.0], [146.01504, 1415864.0], [147.02287, 1890160.0], [148.03068, 1831282.0], [149.03856, 2685573.0], [162.93965, 883833.0], [181.99164, 899784.0], [182.99953, 2628383.0], [184.00734, 13264301.0], [185.01067, 2448793.0], [186.00436, 4226800.0], [217.96843, 5755302.0], [218.97649, 3884486.0], [219.96545, 4241614.0], [220.97359, 2342590.0], [221.96252, 1004010.0], [236.98683, 1022114.0], [246.98244, 1003759.0], [253.9451, 34761116.0], [254.94846, 4932495.0], [255.94211, 33294622.0], [256.94546, 4374900.0], [257.93915, 10524256.0], [258.9426, 1364412.0], [259.93628, 1144513.0], [287.90622, 1272897.0], [289.9032, 1959947.0], [291.90027, 1307598.0], [323.88278, 47302104.0], [324.88611, 6032019.0], [325.87973, 75422216.0], [326.88306, 9608936.0], [327.87665, 47349400.0], [328.88004, 6017132.0], [329.87369, 15151001.0], [330.87704, 1884597.0], [331.87082, 2327663.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "PITHIPNORFGJPI-UHFFFAOYSA-N", "smiles": "ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.0073": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.0073": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98392": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98399": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "119.99947": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "121.0073": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02284": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98396": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02284": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "168.96046": "Theoretical m/z 168.96118, Mass diff 0 (0 ppm), Formula C8H3Cl2", "180.98376": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96071": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "252.93759": "Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3", "322.87485": "Theoretical m/z 322.875019, Mass diff 0 (0.52 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84381": "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC(Cl)=C(C(Cl)=C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "92", "compound_name": "2,3',4,4',5',6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2305.4, "precursor_mz": 357.84381, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.0073, 1335048.0], [73.51123, 663367.0], [74.01509, 1204484.0], [83.97615, 998969.0], [85.0073, 968546.0], [86.01511, 936857.0], [90.49174, 938040.0], [90.99562, 645830.0], [96.98392, 624273.0], [98.01512, 2406776.0], [99.0229, 635152.0], [107.97614, 1442993.0], [108.48004, 1052114.0], [108.98399, 4852882.0], [109.48563, 1050958.0], [109.9825, 3702698.0], [110.98102, 955794.0], [119.99947, 774392.0], [121.0073, 840742.0], [122.01508, 2094049.0], [123.02284, 876160.0], [125.96446, 2576642.0], [126.96302, 2626334.0], [127.96146, 787590.0], [131.97607, 1444228.0], [132.98396, 1355399.0], [133.97305, 811757.0], [134.98096, 660191.0], [143.95281, 6949772.0], [144.45444, 783555.0], [144.95129, 8602262.0], [145.45294, 1003153.0], [145.94981, 6544343.0], [146.015, 2706630.0], [146.94833, 1072226.0], [147.02284, 3247631.0], [148.03064, 1428140.0], [157.99167, 880584.0], [161.43727, 1004084.0], [161.93185, 812571.0], [162.43571, 1630895.0], [162.93036, 647704.0], [163.43433, 1031423.0], [168.96046, 708801.0], [179.9201, 936038.0], [180.91864, 1703436.0], [180.98376, 924600.0], [181.99162, 3164480.0], [182.9994, 3298858.0], [183.98872, 1449937.0], [184.99651, 991955.0], [203.92941, 801798.0], [205.92648, 847739.0], [215.9528, 576653.0], [216.96071, 1801653.0], [217.96841, 15290175.0], [218.95776, 1132590.0], [218.97171, 3016501.0], [219.96544, 9521972.0], [220.96875, 1373041.0], [221.96251, 1576848.0], [227.92937, 662560.0], [229.92647, 597331.0], [251.92946, 3722046.0], [252.93759, 3722838.0], [253.92647, 4167814.0], [254.9346, 3586176.0], [255.92349, 1614014.0], [256.9317, 1169147.0], [287.90616, 31820882.0], [288.90948, 4399560.0], [289.90314, 40485136.0], [290.90652, 5437886.0], [291.90018, 19605134.0], [292.9035, 2509861.0], [293.89728, 4191456.0], [322.87485, 2923034.0], [323.86426, 1060358.0], [324.87192, 4496002.0], [325.88031, 1103428.0], [326.86893, 2946534.0], [328.86588, 924025.0], [357.84381, 29869508.0], [358.84717, 3866049.0], [359.84076, 57028544.0], [360.84412, 7236262.0], [361.83771, 44783812.0], [362.84116, 5676280.0], [363.83475, 18634246.0], [364.83789, 2427742.0], [365.8316, 4302496.0], [366.83496, 572278.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "JHJMZCXLJXRCHK-UHFFFAOYSA-N", "smiles": "ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00728": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01508": "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00725": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "97.00732": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98394": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "121.00717": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "130.94495": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "132.98392": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03851": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "140.90581": "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3", "142.94496": "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2", "147.02278": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98384": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "166.94475": "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2", "178.92156": "Theoretical m/z 178.922208, Mass diff 0 (0 ppm), Formula C6H2Cl3", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96062": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "238.87964": "Theoretical m/z 238.875564, Mass diff -0.005 (0 ppm), Formula C5H4Cl5", "250.87978": "Theoretical m/z 250.875564, Mass diff -0.005 (0 ppm), Formula C6H4Cl5", "286.89822": "Theoretical m/z 286.89834, Mass diff 0 (0.42 ppm), SMILES *C=1C(*)=C(C(Cl)=C(Cl)C1Cl)C2=CC=CC(Cl)=C2, Annotation [C12H6Cl4-3H]+, Rule of HR True", "322.87491": "Theoretical m/z 322.875019, Mass diff 0 (0.34 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1C2=CC=CC(Cl)=C2, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84369": "Theoretical m/z 357.843873, Mass diff 0 (0.51 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "104", "compound_name": "2,3,3',4,5,6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2357.8, "precursor_mz": 357.84369, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00728, 251454.0], [74.01508, 366070.0], [75.02293, 367961.0], [83.97616, 294491.0], [85.00725, 418892.0], [91.49953, 283128.0], [97.00732, 392521.0], [98.01509, 281507.0], [99.0229, 311640.0], [107.97608, 369111.0], [108.98394, 2181578.0], [109.48558, 387763.0], [109.98245, 1440639.0], [117.93705, 337337.0], [119.9761, 662423.0], [121.00717, 360073.0], [122.01502, 771255.0], [125.96442, 1266073.0], [126.4661, 469269.0], [126.96294, 1219177.0], [127.46696, 284794.0], [127.96144, 370956.0], [130.94495, 291081.0], [131.97609, 1442170.0], [132.98392, 280461.0], [133.97316, 427863.0], [137.03851, 291538.0], [140.90581, 244690.0], [141.93709, 752446.0], [142.94496, 411002.0], [143.95274, 3565736.0], [144.45436, 410113.0], [144.95126, 3051477.0], [145.4529, 489107.0], [145.94975, 2040617.0], [146.01498, 660408.0], [146.94827, 302051.0], [147.02278, 1216762.0], [148.03061, 1193733.0], [155.976, 686115.0], [156.98384, 241009.0], [160.9332, 479063.0], [161.43729, 318829.0], [161.93172, 885015.0], [162.43593, 434564.0], [162.93028, 514086.0], [163.43434, 281251.0], [165.937, 240996.0], [166.94475, 296857.0], [178.92156, 572332.0], [179.92006, 424405.0], [180.91855, 279969.0], [181.99159, 636678.0], [182.9994, 1461336.0], [183.98869, 498377.0], [184.99644, 448225.0], [193.96831, 312512.0], [201.91365, 313873.0], [216.96062, 658632.0], [217.96834, 8389829.0], [218.95766, 336845.0], [218.97162, 1529098.0], [219.96535, 5302854.0], [220.96874, 812624.0], [221.96239, 939484.0], [225.91354, 407466.0], [227.91072, 344461.0], [238.87964, 396996.0], [250.87978, 263145.0], [251.92937, 1710636.0], [252.93752, 1529643.0], [253.92641, 1861917.0], [254.93452, 1343625.0], [255.92345, 771049.0], [256.93155, 451566.0], [263.8877, 253133.0], [273.84851, 239282.0], [286.89822, 293085.0], [287.90607, 15321887.0], [288.90939, 2391700.0], [289.90305, 19137548.0], [290.9064, 2805571.0], [291.90012, 8967636.0], [292.90341, 1243676.0], [293.89719, 1968694.0], [294.90045, 260167.0], [321.86688, 456940.0], [322.87491, 830664.0], [323.86408, 1063280.0], [324.87186, 1337288.0], [325.87997, 909981.0], [326.8689, 909766.0], [327.87738, 399537.0], [328.86572, 300288.0], [357.84369, 12992713.0], [358.84708, 1856743.0], [359.84064, 23564186.0], [360.84399, 3399987.0], [361.83758, 18467184.0], [362.841, 2580178.0], [363.8346, 7369355.0], [364.83792, 1125528.0], [365.83151, 1612944.0], [366.83478, 258171.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "HAZQOLYHFUUJJN-UHFFFAOYSA-N", "smiles": "ClC1=CC=C(Cl)C(=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00728": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00728": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "97.00726": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.984": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "121.00717": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.0229": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98395": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02284": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98384": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "178.92152": "Theoretical m/z 178.921665, Mass diff 0 (0.81 ppm), SMILES *C=1C(Cl)=CC=C(Cl)C1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True", "180.96042": "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "204.96062": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "216.96068": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "252.93761": "Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3", "322.87488": "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84381": "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "97", "compound_name": "2,3,3',4',5',6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2356.1, "precursor_mz": 357.84381, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00728, 2001439.0], [73.5112, 888113.0], [74.0151, 1842665.0], [83.97616, 1526535.0], [85.00728, 1628015.0], [86.01511, 1366227.0], [90.49174, 1248544.0], [90.99564, 830658.0], [91.49023, 894521.0], [97.00726, 917867.0], [98.01511, 3617165.0], [99.02293, 870585.0], [107.9761, 2254180.0], [108.48005, 1358138.0], [108.984, 7655590.0], [109.4786, 1433628.0], [109.98252, 5312850.0], [110.981, 1364056.0], [119.97611, 1175901.0], [121.00717, 1206170.0], [122.01506, 3341147.0], [123.0229, 1207866.0], [125.96448, 4264626.0], [126.963, 3894158.0], [127.96148, 1312804.0], [131.97615, 2122677.0], [132.98395, 2094210.0], [133.97311, 1194141.0], [134.981, 1058660.0], [143.95281, 9675491.0], [144.45444, 1069360.0], [144.95131, 12390048.0], [145.45296, 1478164.0], [145.9498, 9017158.0], [146.01502, 3783948.0], [146.94832, 1226440.0], [147.02284, 4203972.0], [148.03068, 2326924.0], [155.97601, 847179.0], [156.98384, 888677.0], [157.99176, 1209532.0], [160.9332, 1034838.0], [161.43747, 884724.0], [161.93181, 1728172.0], [162.4357, 1288316.0], [162.93034, 1094655.0], [163.43446, 823267.0], [168.9418, 1008663.0], [178.92152, 917980.0], [179.92004, 2443621.0], [180.91858, 3005291.0], [180.96042, 1552710.0], [181.9171, 899890.0], [181.99164, 4571687.0], [182.9994, 5260609.0], [183.98871, 1973912.0], [184.99644, 1452372.0], [204.96062, 874804.0], [205.92647, 841973.0], [215.95279, 1051354.0], [216.96068, 2733484.0], [217.9684, 22377460.0], [218.95779, 1576934.0], [218.97174, 4294898.0], [219.96542, 14193202.0], [220.96875, 2031920.0], [221.96251, 2304943.0], [227.92946, 916763.0], [229.9265, 891234.0], [251.92946, 5269947.0], [252.93761, 5308805.0], [253.92647, 5806923.0], [254.93456, 5061928.0], [255.92364, 2290014.0], [256.93173, 1722982.0], [287.90616, 45088884.0], [288.90945, 6196442.0], [289.90314, 59052752.0], [290.90646, 7574166.0], [291.90018, 28169676.0], [292.90353, 3448884.0], [293.89725, 5903061.0], [322.87488, 3360516.0], [323.86414, 1393039.0], [324.87201, 5498215.0], [325.88, 1072410.0], [326.86902, 3467760.0], [328.86612, 1026676.0], [357.84381, 42607844.0], [358.84717, 5473458.0], [359.84076, 82236640.0], [360.84412, 9960571.0], [361.83771, 65406020.0], [362.8411, 8307757.0], [363.83472, 27444266.0], [364.83804, 3473612.0], [365.83157, 6450292.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "ZAGRQXMWMRUYRB-UHFFFAOYSA-N", "smiles": "ClC1=CC=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00726": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00727": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "108.98396": "Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "132.98395": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02278": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98393": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "180.98372": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96062": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "357.84372": "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=CC1Cl)C2=C(Cl)C(Cl)=CC(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "64", "compound_name": "2,3,3',4',5,6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2360.8, "precursor_mz": 357.84372, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00726, 154588.0], [73.51115, 91322.0], [74.01509, 134361.0], [83.97617, 98881.0], [85.00727, 170146.0], [86.01511, 102755.0], [90.49174, 89333.0], [98.01509, 225434.0], [107.9761, 167810.0], [108.98396, 759054.0], [109.47864, 122336.0], [109.98246, 518143.0], [110.98093, 103489.0], [122.01506, 144111.0], [125.96446, 384918.0], [126.96297, 218407.0], [127.9615, 97388.0], [132.98395, 173538.0], [133.97313, 114920.0], [134.98091, 80850.0], [143.95276, 815390.0], [144.95126, 946592.0], [145.45296, 135219.0], [145.94977, 711756.0], [146.01497, 302571.0], [146.94824, 145203.0], [147.02278, 427874.0], [148.03062, 155194.0], [155.976, 94804.0], [156.98393, 95909.0], [161.93175, 198254.0], [179.92004, 163013.0], [180.91862, 247130.0], [180.98372, 123165.0], [181.99158, 243818.0], [182.9994, 485271.0], [215.95264, 95630.0], [216.96062, 199742.0], [217.96837, 1874667.0], [219.96538, 1460507.0], [221.96242, 234049.0], [227.92929, 97301.0], [251.9294, 481983.0], [252.93759, 283269.0], [253.92644, 248543.0], [254.93457, 392285.0], [255.9236, 147868.0], [256.93167, 91341.0], [287.9061, 4360092.0], [289.90308, 5085083.0], [291.90015, 2231100.0], [292.90344, 100469.0], [293.89719, 614535.0], [324.87192, 131577.0], [326.86899, 86336.0], [357.84372, 3741015.0], [358.84705, 137305.0], [359.8407, 7998616.0], [360.84406, 219766.0], [361.83765, 6181728.0], [362.84106, 418871.0], [363.83469, 2647986.0], [364.83792, 132998.0], [365.8316, 613472.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "SSTJUBQGYXNFFP-UHFFFAOYSA-N", "smiles": "ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.00729": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "85.00726": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01504": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "97.00728": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "108.98396": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "109.00729": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "121.0073": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "130.94495": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "132.98389": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "142.94493": "Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1, Annotation [C6H4Cl2-3H]+, Rule of HR True", "145.00717": "Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H", "147.02275": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98392": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "166.9449": "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2", "180.98372": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "216.96065": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "250.92168": "Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3", "286.89853": "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4", "356.83582": "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.8049": "Theoretical m/z 391.804902, Mass diff 0 (0 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "111", "compound_name": "2,3,3',4',5,5',6-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2504.6, "precursor_mz": 391.8049, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.00729, 686542.0], [83.97612, 850771.0], [85.00726, 799356.0], [86.01504, 566243.0], [89.98778, 744837.0], [90.49172, 869000.0], [90.99555, 556373.0], [95.9761, 396846.0], [97.00728, 396039.0], [98.01509, 1184580.0], [107.4722, 377646.0], [107.97611, 1843994.0], [108.48001, 947860.0], [108.98396, 967585.0], [109.00729, 1650626.0], [109.47855, 465996.0], [109.97317, 377732.0], [119.97607, 965078.0], [121.0073, 645557.0], [122.01503, 1032812.0], [125.4605, 481384.0], [125.96442, 2729466.0], [126.45908, 832848.0], [126.96295, 3234580.0], [127.46458, 577505.0], [127.96147, 1035292.0], [130.94495, 446993.0], [131.97609, 1901284.0], [132.98389, 810102.0], [133.9731, 832827.0], [142.94493, 2009310.0], [143.94344, 3052032.0], [143.97606, 912445.0], [144.94199, 1849272.0], [145.00717, 602062.0], [146.01498, 2816083.0], [147.02275, 992037.0], [155.97592, 643607.0], [156.98392, 515365.0], [160.93323, 4261446.0], [161.43488, 527440.0], [161.93172, 5616810.0], [162.93024, 4427104.0], [163.43192, 385800.0], [163.92874, 1136300.0], [166.9449, 477973.0], [167.97598, 532801.0], [168.94173, 491041.0], [177.9138, 520576.0], [178.91214, 776584.0], [179.41621, 717685.0], [179.91071, 748976.0], [179.97597, 1560750.0], [180.41482, 687004.0], [180.90932, 467136.0], [180.98372, 739782.0], [181.99158, 2960392.0], [182.99484, 582080.0], [183.98863, 664792.0], [191.95254, 463413.0], [195.90207, 515974.0], [196.90053, 1237884.0], [197.89908, 1155779.0], [198.89745, 626518.0], [215.9527, 2484207.0], [216.96065, 2488143.0], [217.94972, 1323736.0], [218.95773, 1026709.0], [219.94688, 524760.0], [227.9294, 381561.0], [250.92168, 860071.0], [251.92937, 11578834.0], [252.93257, 1989226.0], [253.92639, 11297232.0], [254.92964, 1216110.0], [255.92346, 3549350.0], [256.92673, 384236.0], [257.9205, 422028.0], [263.88754, 408944.0], [285.89041, 1803433.0], [286.89853, 2707007.0], [287.88751, 2580656.0], [288.89554, 3512341.0], [289.88452, 658130.0], [290.89258, 1751022.0], [291.88159, 554055.0], [292.8895, 424499.0], [321.86694, 17859912.0], [322.87021, 1279525.0], [323.86392, 30706872.0], [324.86725, 930191.0], [325.86093, 19753512.0], [326.8642, 1665235.0], [327.858, 6149699.0], [329.8551, 1037769.0], [356.83582, 1109290.0], [357.84363, 755315.0], [358.83286, 2486036.0], [360.83002, 2171418.0], [361.83694, 707133.0], [362.82703, 994409.0], [391.8049, 14021705.0], [392.80823, 2225136.0], [393.8017, 37165104.0], [395.79868, 35567436.0], [396.80209, 2538994.0], [397.79565, 18712486.0], [398.79907, 1073375.0], [399.79269, 5893396.0], [400.79611, 756458.0], [401.78964, 1083357.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H24O3", "inchikey": "SMKRKQBMYOFFMU-UHFFFAOYSA-N", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.03073": "Theoretical m/z 76.03075, Mass diff 0 (0.27 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-4H]+, Rule of HR False", "77.03854": "Theoretical m/z 77.038575, Mass diff 0 (0.46 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True", "78.0464": "Theoretical m/z 78.046401, Mass diff 0 (0.01 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False", "79.05421": "Theoretical m/z 79.054226, Mass diff 0 (0.2 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True", "81.06987": "Theoretical m/z 81.069878, Mass diff 0 (-0.09 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05422": "Theoretical m/z 91.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True", "92.06198": "Theoretical m/z 92.062048, Mass diff 0 (0.74 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False", "93.06988": "Theoretical m/z 93.069873, Mass diff 0 (0.07 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True", "94.04131": "Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085524, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True", "102.04638": "Theoretical m/z 102.046404, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-6H]+, Rule of HR False", "103.05421": "Theoretical m/z 103.054229, Mass diff 0 (0.18 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062054, Mass diff 0 (0.06 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False", "105.06987": "Theoretical m/z 105.069879, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True", "106.07764": "Theoretical m/z 106.077704, Mass diff 0 (0.6 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-2H]+, Rule of HR False", "107.08547": "Theoretical m/z 107.085529, Mass diff 0 (0.55 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True", "108.09332": "Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.1012": "Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05417": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08539": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10109": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11674": "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.0961": "Theoretical m/z 125.09609, Mass diff 0 (0.08 ppm), SMILES *OC(C(=C(*)CC#C)C)C*, Annotation [C8H12O+H]+, Rule of HR True", "128.06197": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "131.08553": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.05704": "Theoretical m/z 132.056967, Mass diff 0 (0.55 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False", "133.06474": "Theoretical m/z 133.064792, Mass diff 0 (0.39 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True", "134.07254": "Theoretical m/z 134.072617, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False", "135.08041": "Theoretical m/z 135.080442, Mass diff 0 (0.24 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O+H]+, Rule of HR True", "141.06972": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.09091": "Theoretical m/z 153.091001, Mass diff 0 (0.6 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True", "183.08006": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"}, "num_peaks": "55", "compound_name": "cis-Prallethrin", "retention_time": null, "retention_index": 2097.0, "precursor_mz": 286.00912, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.0468, 3485.0], [76.03073, 1644.0], [77.03854, 32650.0], [78.0464, 7447.0], [78.91778, 2961.0], [79.05421, 56670.0], [80.05754, 4737.0], [80.91573, 2058.0], [81.06987, 117038.0], [82.07319, 7959.0], [91.05422, 23102.0], [92.06198, 2986.0], [93.06988, 14246.0], [94.04131, 2323.0], [95.08552, 28791.0], [102.04638, 1524.0], [103.05421, 25609.0], [104.06206, 3414.0], [105.06987, 34198.0], [106.07764, 5773.0], [107.08547, 6811.0], [108.09332, 1405.0], [109.1012, 2065.0], [115.05417, 4875.0], [119.08539, 3852.0], [121.10109, 9429.0], [123.11674, 131100.0], [124.12013, 13878.0], [125.0961, 2212.0], [128.06197, 3102.0], [131.08553, 2737.0], [132.05704, 3447.0], [133.06474, 6882.0], [134.07254, 7743.0], [135.08041, 1973.0], [141.06972, 2602.0], [147.06545, 2056.0], [151.024, 3887.0], [152.06171, 2474.0], [153.0033, 2716.0], [153.09091, 9960.0], [155.08537, 1426.0], [168.11444, 4821.0], [183.08006, 1611.0], [192.98, 1683.0], [193.04964, 3039.0], [208.03142, 1634.0], [209.01143, 4096.0], [221.08415, 2379.0], [265.01968, 1850.0], [281.05096, 1431.0], [361.02612, 1588.0], [401.05399, 2560.0], [415.10605, 1637.0], [549.16034, 1658.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H24O3", "inchikey": "SMKRKQBMYOFFMU-UHFFFAOYSA-N", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03857": "Theoretical m/z 77.038575, Mass diff 0 (0.07 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046401, Mass diff 0 (0.25 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False", "79.05423": "Theoretical m/z 79.054226, Mass diff 0 (0.06 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True", "81.06989": "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08548": "Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "89.03858": "Theoretical m/z 89.038573, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-5H]+, Rule of HR True", "91.05425": "Theoretical m/z 91.054223, Mass diff 0 (0.29 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True", "92.06204": "Theoretical m/z 92.062048, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False", "93.06992": "Theoretical m/z 93.069873, Mass diff 0 (0.5 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.085524, Mass diff 0 (0.17 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True", "96.0933": "Theoretical m/z 96.093352, Mass diff 0 (0.54 ppm), SMILES *C(C=C(C)C)C(*)(*)C, Annotation [C7H14-2H]+, Rule of HR False", "103.05423": "Theoretical m/z 103.054229, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True", "104.06204": "Theoretical m/z 104.062054, Mass diff 0 (0.13 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False", "105.0699": "Theoretical m/z 105.069879, Mass diff 0 (0.2 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True", "107.0855": "Theoretical m/z 107.085529, Mass diff 0 (0.27 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True", "108.09332": "Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10122": "Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10115": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11678": "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.05972": "Theoretical m/z 125.059703, Mass diff 0 (0.13 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True", "125.13243": "Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True", "128.06198": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06984": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.05708": "Theoretical m/z 132.056967, Mass diff 0 (0.85 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False", "133.06479": "Theoretical m/z 133.064792, Mass diff 0 (0.02 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True", "134.07256": "Theoretical m/z 134.072617, Mass diff 0 (0.43 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False", "135.1167": "Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "145.06476": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.09096": "Theoretical m/z 153.091001, Mass diff 0 (0.27 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True"}, "num_peaks": "64", "compound_name": "trans-Prallethrin", "retention_time": null, "retention_index": 2102.2, "precursor_mz": 299.06155, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03857, 29518.0], [78.04642, 7631.0], [78.91779, 1802.0], [79.05423, 56765.0], [81.06989, 100583.0], [82.07321, 7537.0], [83.08548, 2844.0], [89.03858, 1418.0], [91.05425, 21011.0], [92.06204, 1650.0], [93.06992, 10489.0], [93.94123, 1736.0], [95.08554, 30522.0], [96.0933, 1893.0], [103.05423, 21984.0], [104.06204, 3310.0], [105.0699, 26431.0], [106.07321, 5806.0], [107.0855, 5804.0], [108.09332, 1848.0], [109.10122, 5441.0], [115.05421, 1417.0], [118.07763, 1419.0], [119.08559, 2463.0], [121.10115, 10034.0], [123.11678, 115400.0], [124.12021, 14638.0], [125.05972, 2925.0], [125.13243, 1409.0], [128.06198, 1960.0], [129.06984, 1221.0], [131.08556, 1872.0], [132.05708, 3865.0], [133.01358, 1281.0], [133.06479, 7864.0], [134.07256, 7547.0], [135.1167, 1294.0], [138.98785, 1304.0], [145.06476, 1588.0], [149.04478, 2719.0], [150.04439, 1243.0], [151.02402, 1378.0], [151.04156, 1492.0], [153.09096, 6850.0], [154.09404, 1629.0], [155.08533, 1206.0], [167.05531, 1414.0], [168.11443, 4174.0], [173.94962, 1526.0], [194.99611, 1534.0], [211.06036, 3222.0], [221.08429, 2537.0], [227.02205, 2978.0], [229.00137, 1221.0], [239.09489, 2157.0], [281.05093, 2444.0], [283.0304, 7340.0], [295.10284, 1200.0], [299.06155, 2721.0], [327.03543, 2045.0], [341.0874, 3375.0], [360.02823, 1600.0], [387.00201, 1986.0], [490.1243, 1179.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H26O3", "inchikey": "VEMKTZHHVJILDY-WOJBJXKFSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"70.07769": "Theoretical m/z 70.077698, Mass diff 0 (0.12 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False", "71.08552": "Theoretical m/z 71.085524, Mass diff 0 (0.05 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True", "77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05422": "Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06203": "Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06989": "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.0855": "Theoretical m/z 83.085529, Mass diff 0 (0.35 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.09337": "Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12]+, Rule of HR False", "85.10119": "Theoretical m/z 85.101179, Mass diff 0 (0.13 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True", "89.03863": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "92.06204": "Theoretical m/z 92.062051, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False", "93.06994": "Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True", "95.08553": "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "96.0934": "Theoretical m/z 96.093352, Mass diff 0 (0.5 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-2H]+, Rule of HR False", "97.10121": "Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "99.11684": "Theoretical m/z 99.116827, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14+H]+, Rule of HR True", "102.0464": "Theoretical m/z 102.046398, Mass diff 0 (0.02 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False", "103.05421": "Theoretical m/z 103.054223, Mass diff 0 (0.13 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True", "105.06991": "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True", "107.0855": "Theoretical m/z 107.085527, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10118": "Theoretical m/z 109.101175, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.11683": "Theoretical m/z 111.116825, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True", "113.13242": "Theoretical m/z 113.132475, Mass diff 0 (0.48 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16+H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054223, Mass diff 0 (0.03 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True", "117.06983": "Theoretical m/z 117.069873, Mass diff 0 (0.37 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True", "121.06471": "Theoretical m/z 121.064792, Mass diff 0 (0.68 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True", "123.11678": "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.13243": "Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True", "127.05419": "Theoretical m/z 127.054229, Mass diff 0 (0.31 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True", "127.14809": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "128.06203": "Theoretical m/z 128.062054, Mass diff 0 (0.19 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False", "129.06982": "Theoretical m/z 129.069879, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-3H]+, Rule of HR True", "139.05428": "Theoretical m/z 139.054229, Mass diff 0 (0.37 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True", "141.06978": "Theoretical m/z 141.069879, Mass diff 0 (0.7 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True", "143.08548": "Theoretical m/z 143.085529, Mass diff 0 (0.34 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True", "145.0648": "Theoretical m/z 145.064798, Mass diff 0 (0.02 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True", "146.07256": "Theoretical m/z 146.072623, Mass diff 0 (0.43 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False", "153.06976": "Theoretical m/z 153.069869, Mass diff 0 (0.71 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True", "157.06473": "Theoretical m/z 157.064792, Mass diff 0 (0.4 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True", "165.06975": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "171.08034": "Theoretical m/z 171.080448, Mass diff 0 (0.63 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True", "279.17487": "Theoretical m/z 279.17489, Mass diff -0.001 (0 ppm), Formula C20H23O"}, "num_peaks": "74", "compound_name": "cis-Resmethrin", "retention_time": null, "retention_index": 2394.5, "precursor_mz": 338.18805, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07769, 3510.0], [71.08552, 21197.0], [73.04678, 4767.0], [77.03856, 8628.0], [78.04642, 5465.0], [79.05422, 23285.0], [80.06203, 1944.0], [80.91578, 1887.0], [81.06989, 96153.0], [82.0732, 7502.0], [83.0855, 23717.0], [84.09337, 2735.0], [85.10119, 24189.0], [86.10468, 2479.0], [89.03863, 2639.0], [91.05424, 36454.0], [92.06204, 4145.0], [93.06994, 8173.0], [95.08553, 26969.0], [96.0934, 2220.0], [97.10121, 4761.0], [99.11684, 4921.0], [102.0464, 3306.0], [103.05421, 3584.0], [105.06991, 6015.0], [107.0855, 7005.0], [109.10118, 7318.0], [110.10897, 6989.0], [111.11683, 5002.0], [113.13242, 3659.0], [115.05422, 47963.0], [116.05765, 8746.0], [117.06983, 8991.0], [118.07777, 2249.0], [121.06471, 8312.0], [123.11678, 83964.0], [124.12018, 9484.0], [125.13243, 2098.0], [127.05419, 4706.0], [127.14809, 2727.0], [128.06203, 177502.0], [129.06982, 31044.0], [130.07781, 2865.0], [139.05428, 4981.0], [141.06978, 38413.0], [142.07774, 12383.0], [143.08548, 134305.0], [144.08881, 15731.0], [145.0648, 6924.0], [146.07256, 2016.0], [151.02396, 2692.0], [152.06186, 2647.0], [153.06976, 4249.0], [155.06021, 13523.0], [157.06473, 5177.0], [165.06975, 1897.0], [166.07332, 3661.0], [170.07254, 5459.0], [171.08034, 39488.0], [172.08814, 23004.0], [184.0881, 2283.0], [191.00064, 5279.0], [207.03218, 3478.0], [210.01092, 2131.0], [223.06355, 3839.0], [239.09477, 5068.0], [268.97839, 1807.0], [279.17487, 3177.0], [281.05112, 4049.0], [285.0094, 2923.0], [285.07959, 2107.0], [299.06152, 4915.0], [355.06982, 4485.0], [359.02862, 3360.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H26O3", "inchikey": "VEMKTZHHVJILDY-VQTJNVASSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.03077": "Theoretical m/z 76.030753, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04644": "Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.04916": "Theoretical m/z 83.049139, Mass diff 0 (0.25 ppm), SMILES *C1=COC(=C1)C*, Annotation [C5H6O+H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "92.06211": "Theoretical m/z 92.062051, Mass diff 0 (0.65 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False", "93.06996": "Theoretical m/z 93.069876, Mass diff 0 (0.91 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True", "94.04138": "Theoretical m/z 94.041313, Mass diff 0 (0.71 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08557": "Theoretical m/z 95.085527, Mass diff 0 (0.45 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "102.04643": "Theoretical m/z 102.046398, Mass diff 0 (0.31 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False", "103.05426": "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True", "104.06209": "Theoretical m/z 104.062048, Mass diff 0 (0.4 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True", "107.08557": "Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10123": "Theoretical m/z 109.101175, Mass diff 0 (0.51 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05426": "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True", "117.06988": "Theoretical m/z 117.069873, Mass diff 0 (0.06 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True", "119.08554": "Theoretical m/z 119.085524, Mass diff 0 (0.14 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10+H]+, Rule of HR True", "121.06481": "Theoretical m/z 121.064792, Mass diff 0 (0.15 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True", "121.10121": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11682": "Theoretical m/z 123.116825, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05415": "Theoretical m/z 127.054229, Mass diff 0 (0.62 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True", "128.06206": "Theoretical m/z 128.062054, Mass diff 0 (0.05 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False", "139.05429": "Theoretical m/z 139.054229, Mass diff 0 (0.44 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True", "141.06987": "Theoretical m/z 141.069879, Mass diff 0 (0.06 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True", "143.08553": "Theoretical m/z 143.085529, Mass diff 0 (0.01 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True", "145.06479": "Theoretical m/z 145.064798, Mass diff 0 (0.05 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True", "146.07268": "Theoretical m/z 146.072623, Mass diff 0 (0.39 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False", "147.08026": "Theoretical m/z 147.080448, Mass diff 0 (1.28 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-H]+, Rule of HR True", "151.11166": "Theoretical m/z 151.111744, Mass diff 0 (0.55 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O-H]+, Rule of HR True", "153.06979": "Theoretical m/z 153.069869, Mass diff 0 (0.52 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True", "157.06483": "Theoretical m/z 157.064792, Mass diff 0 (0.24 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True", "161.05974": "Theoretical m/z 161.059712, Mass diff 0 (0.17 ppm), SMILES *C=C(*)COC(=O)C(*)C(*)C=C(C)C, Annotation [C10H16O2-7H]+, Rule of HR True", "166.09874": "Theoretical m/z 166.098837, Mass diff 0 (0.59 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-2H]+, Rule of HR False", "171.08035": "Theoretical m/z 171.080448, Mass diff 0 (0.57 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True", "203.14313": "Theoretical m/z 203.14359, Mass diff 0 (0 ppm), Formula C14H19O", "279.17438": "Theoretical m/z 279.17489, Mass diff 0 (0 ppm), Formula C20H23O", "323.16406": "Theoretical m/z 323.164173, Mass diff 0 (0.35 ppm), SMILES *C(=CC1C(C(=O)OCC2=COC(=C2)CC=3C=CC=CC3)C1(C)C)C, Annotation [C21H24O3-H]+, Rule of HR True"}, "num_peaks": "59", "compound_name": "trans-Resmethrin", "retention_time": null, "retention_index": 2407.6, "precursor_mz": 326.96612, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[76.03077, 6235.0], [77.0386, 12240.0], [78.04644, 15050.0], [79.05426, 82590.0], [80.05761, 11321.0], [81.06992, 335579.0], [82.07323, 21731.0], [83.04916, 29385.0], [89.03862, 15634.0], [91.05428, 124019.0], [92.06211, 14026.0], [93.06996, 23327.0], [94.04138, 10329.0], [95.08557, 69865.0], [102.04643, 12473.0], [103.05426, 8861.0], [104.06209, 7170.0], [105.06993, 16792.0], [107.08557, 19992.0], [109.10123, 7041.0], [110.10907, 13938.0], [115.05426, 157655.0], [116.05762, 25247.0], [117.06988, 27691.0], [119.08554, 11783.0], [121.06481, 8628.0], [121.10121, 29752.0], [123.11682, 327467.0], [124.12019, 31329.0], [126.0463, 7522.0], [127.05415, 17997.0], [128.06206, 570465.0], [129.06545, 101824.0], [139.05429, 12926.0], [141.06987, 120877.0], [142.07777, 39941.0], [143.08553, 382121.0], [144.08888, 54648.0], [145.06479, 32280.0], [146.07268, 5936.0], [147.06563, 14518.0], [147.08026, 8246.0], [149.04482, 6220.0], [151.11166, 5992.0], [152.062, 14102.0], [153.06979, 5850.0], [155.06035, 34942.0], [157.06483, 17003.0], [161.05974, 5743.0], [166.09874, 14167.0], [170.07251, 10417.0], [171.08035, 112530.0], [172.08826, 62862.0], [203.14313, 10474.0], [207.03226, 8127.0], [239.09486, 13133.0], [279.17438, 14067.0], [285.00973, 6077.0], [323.16406, 7549.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25NO4", "inchikey": "CXBMCYHAMVGWJQ-HUUCEWRRSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"70.07772": "Theoretical m/z 70.077698, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False", "77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05423": "Theoretical m/z 79.054223, Mass diff 0 (0.08 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True", "80.06206": "Theoretical m/z 80.062048, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False", "82.07771": "Theoretical m/z 82.077698, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10]+, Rule of HR False", "83.08552": "Theoretical m/z 83.085524, Mass diff 0 (0.04 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10+H]+, Rule of HR True", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08553": "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06993": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.04131": "Theoretical m/z 106.041317, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-4H]+, Rule of HR False", "107.04915": "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.05692": "Theoretical m/z 108.056967, Mass diff 0 (0.44 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False", "109.10126": "Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "121.06472": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "128.06204": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "135.04404": "Theoretical m/z 135.044061, Mass diff 0 (0.16 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True", "153.06984": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08527": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "164.07051": "Theoretical m/z 164.070606, Mass diff 0 (0.58 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True", "183.08028": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "225.11238": "Theoretical m/z 225.112684, Mass diff 0 (0 ppm), Formula C12H17O4", "282.05084": "Theoretical m/z 282.055503, Mass diff 0.004 (0 ppm), Formula C19H8NO2"}, "num_peaks": "41", "compound_name": "cis-Tetramethrin", "retention_time": null, "retention_index": 2448.8, "precursor_mz": 327.03519, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07772, 3204.0], [77.03857, 16516.0], [78.91779, 3265.0], [79.05423, 3114.0], [80.06206, 11895.0], [80.91577, 6056.0], [82.07771, 7123.0], [83.08552, 6697.0], [91.05425, 15744.0], [93.06992, 14017.0], [93.94128, 3024.0], [95.08553, 9494.0], [105.06993, 12040.0], [106.04131, 2863.0], [107.04915, 18566.0], [108.05692, 11930.0], [109.10126, 5001.0], [121.06472, 7453.0], [123.1168, 10641.0], [128.06204, 3733.0], [135.04404, 32272.0], [153.06984, 2976.0], [155.08527, 4164.0], [164.07051, 278034.0], [165.07387, 29044.0], [167.05531, 3470.0], [183.08028, 15423.0], [211.00819, 4021.0], [211.06033, 5791.0], [225.04283, 13760.0], [225.11238, 4767.0], [226.04178, 4429.0], [227.0221, 5511.0], [229.00142, 4649.0], [239.09482, 2864.0], [265.01965, 3277.0], [266.99908, 6288.0], [281.05106, 3075.0], [282.05084, 3896.0], [359.02835, 3395.0], [360.02795, 3051.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25NO4", "inchikey": "CXBMCYHAMVGWJQ-CABCVRRESA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.0386": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05426": "Theoretical m/z 79.054223, Mass diff 0 (0.46 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True", "80.06209": "Theoretical m/z 80.062048, Mass diff 0 (0.52 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06994": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.05698": "Theoretical m/z 108.056967, Mass diff 0 (0.12 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False", "120.0808": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "121.10122": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11681": "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "135.04407": "Theoretical m/z 135.044061, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True", "136.0394": "Theoretical m/z 136.0393, Mass diff 0 (0.73 ppm), SMILES *C=1C(=O)N(*)C(=O)C1CCC*, Annotation [C7H9NO2-3H]+, Rule of HR True", "164.07054": "Theoretical m/z 164.070606, Mass diff 0 (0.4 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True", "167.0855": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"}, "num_peaks": "22", "compound_name": "trans-Tetramethrin", "retention_time": null, "retention_index": 2468.0, "precursor_mz": 327.03525, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.0386, 85960.0], [79.05426, 185780.0], [80.06209, 39322.0], [81.06992, 238572.0], [82.07327, 18511.0], [91.05428, 70720.0], [93.06995, 81922.0], [94.04137, 19517.0], [95.08556, 74522.0], [105.06994, 26822.0], [107.04917, 218032.0], [108.05698, 47704.0], [120.0808, 17837.0], [121.10122, 38092.0], [123.11681, 214163.0], [124.12022, 18323.0], [135.04407, 149140.0], [136.0394, 27262.0], [164.07054, 1199881.0], [165.07394, 163046.0], [167.0855, 14565.0], [182.10455, 14693.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22ClF3O2", "inchikey": "OMFRMAHOUUJSGP-IRHGGOMRSA-N", "smiles": "CC1=C(C=CC=C1COC(=O)[C@@H]1[C@H](\\C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=CC(*)=C1C, Annotation [C7H8-H]+, Rule of HR True", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "127.03537": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "139.05417": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.05103": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "153.06981": "Theoretical m/z 153.069873, Mass diff 0 (0.41 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1*, Annotation [C12H10-H]+, Rule of HR True", "165.06984": "Theoretical m/z 165.069879, Mass diff 0 (0.24 ppm), SMILES *C1=C(C=CC=C1C*)C=2C=CC=CC2, Annotation [C13H12-3H]+, Rule of HR True", "166.07752": "Theoretical m/z 166.077704, Mass diff 0 (1.11 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C13H12-2H]+, Rule of HR False", "176.06198": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "178.07765": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08542": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.10103": "Theoretical m/z 181.101169, Mass diff 0 (0.77 ppm), SMILES *CC1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C14H14-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Bifenthrin", "retention_time": null, "retention_index": 2464.2, "precursor_mz": 355.06982, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03857, 56682.0], [91.05428, 100368.0], [115.05423, 122107.0], [127.03537, 55190.0], [139.05417, 57087.0], [141.05103, 322726.0], [152.062, 292204.0], [153.06981, 394468.0], [154.07318, 73353.0], [164.062, 117682.0], [165.06984, 3238298.0], [166.07752, 3989494.0], [167.08099, 657728.0], [168.08434, 59478.0], [176.06198, 72465.0], [178.07765, 460872.0], [179.08542, 552822.0], [180.0932, 388519.0], [181.10103, 5209914.0], [182.10442, 725352.0], [183.10777, 59089.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H23NO3", "inchikey": "XQUXKZZNEFRCAW-UHFFFAOYSA-N", "smiles": "CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.03074": "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.04913": "Theoretical m/z 83.049142, Mass diff 0 (0.15 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True", "84.09336": "Theoretical m/z 84.093352, Mass diff 0 (0.1 ppm), SMILES *C(C)(C)C(*)(C)C, Annotation [C6H14-2H]+, Rule of HR False", "88.03075": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04134": "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08555": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.1012": "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C1C(C)(C)C1(C)C, Annotation [C7H14-H]+, Rule of HR True", "103.04164": "Theoretical m/z 103.042199, Mass diff 0 (0 ppm), Formula C7H5N", "109.06481": "Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=O)C1C(*)(C)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "114.03384": "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04945": "Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "123.0804": "Theoretical m/z 123.08099, Mass diff 0 (0 ppm), Formula C8H11O", "125.09609": "Theoretical m/z 125.096088, Mass diff 0 (0.02 ppm), SMILES *C(=O)C1C(C)(C)C1(C)C, Annotation [C8H14O-H]+, Rule of HR True", "127.05423": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06982": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06973": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06464": "Theoretical m/z 169.064792, Mass diff 0 (0.9 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "177.0573": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.06494": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "180.08066": "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06464": "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08025": "Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "190.06497": "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3", "197.05971": "Theoretical m/z 197.059701, Mass diff 0 (0.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06734": "Theoretical m/z 198.067526, Mass diff 0 (0.94 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.05997": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "208.07568": "Theoretical m/z 208.075687, Mass diff 0 (0.03 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "210.06744": "Theoretical m/z 210.067532, Mass diff 0 (0.44 ppm), SMILES *OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C14H14O2-4H]+, Rule of HR False", "290.15393": "Theoretical m/z 290.154489, Mass diff 0 (0 ppm), Formula C20H20NO", "304.16953": "Theoretical m/z 304.170139, Mass diff 0 (0 ppm), Formula C21H22NO", "334.14356": "Theoretical m/z 334.143757, Mass diff 0 (0.59 ppm), SMILES *C1(C)C(C(=O)OC(C#N)C=2C=CC=C(OC=3C=CC=CC3)C2)C1(C)C, Annotation [C21H21NO3-H]+, Rule of HR True", "349.16678": "Theoretical m/z 349.167237, Mass diff 0 (1.31 ppm), SMILES N#CC(OC(=O)C1C(C)(C)C1(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C22H23NO3]+, Rule of HR False"}, "num_peaks": "69", "compound_name": "Fenpropathrin", "retention_time": null, "retention_index": 2481.2, "precursor_mz": 349.16678, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02606, 21733.0], [76.03074, 29588.0], [77.03857, 105064.0], [78.04642, 27807.0], [79.05424, 69907.0], [81.06988, 63172.0], [83.04913, 171589.0], [84.09336, 60414.0], [88.03075, 28879.0], [89.03857, 32140.0], [91.05426, 46676.0], [93.06992, 20062.0], [94.04134, 21484.0], [95.08555, 196618.0], [97.1012, 651080.0], [98.10455, 46424.0], [103.04164, 30056.0], [109.06481, 20103.0], [114.03384, 84286.0], [115.05422, 147127.0], [116.04945, 105405.0], [123.0804, 87746.0], [125.09609, 349595.0], [126.0994, 27717.0], [127.05423, 26839.0], [139.0542, 55523.0], [140.04935, 33649.0], [141.06982, 234500.0], [142.07312, 31073.0], [151.02402, 50197.0], [152.06195, 372541.0], [153.06973, 218476.0], [154.07329, 44228.0], [155.0603, 40137.0], [165.06982, 21401.0], [167.05533, 74360.0], [168.05702, 57491.0], [169.06464, 131102.0], [170.06793, 20079.0], [177.0573, 21624.0], [178.06494, 48570.0], [179.06027, 46954.0], [180.08066, 340758.0], [181.06464, 1984242.0], [182.06801, 282913.0], [183.08025, 39950.0], [190.06497, 31057.0], [197.05971, 37224.0], [198.06734, 23097.0], [206.05997, 122488.0], [207.03224, 40348.0], [207.06775, 61437.0], [208.07568, 119643.0], [209.08347, 322968.0], [210.06744, 257220.0], [211.06042, 41834.0], [219.0679, 42983.0], [225.04282, 93236.0], [227.02205, 36968.0], [239.09485, 76553.0], [247.09908, 23685.0], [265.0733, 507390.0], [266.07654, 85455.0], [290.15393, 29532.0], [299.06155, 100278.0], [304.16953, 40606.0], [334.14356, 86672.0], [349.16678, 32043.0], [359.02826, 32863.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H26O3", "inchikey": "SBNFWQZLDJGRLK-SFTDATJTSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.08557": "Theoretical m/z 71.085524, Mass diff 0 (0.65 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True", "74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06201": "Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08548": "Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "85.10121": "Theoretical m/z 85.101179, Mass diff 0 (0.36 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True", "89.03856": "Theoretical m/z 89.038575, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04649": "Theoretical m/z 90.046401, Mass diff 0 (0.99 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05427": "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "93.06995": "Theoretical m/z 93.069876, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True", "94.04136": "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.10124": "Theoretical m/z 97.101177, Mass diff 0 (0.65 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "105.06994": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08556": "Theoretical m/z 107.085527, Mass diff 0 (0.31 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10121": "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.062": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06989": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06476": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05409": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "128.06204": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06984": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "139.05412": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.06485": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08546": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06473": "Theoretical m/z 169.064792, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "181.06467": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07252": "Theoretical m/z 182.072623, Mass diff 0 (0.56 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.08037": "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05969": "Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2", "235.11165": "Theoretical m/z 235.11229, Mass diff 0 (0 ppm), Formula C17H15O"}, "num_peaks": "62", "compound_name": "cis-Phenothrin", "retention_time": null, "retention_index": 2517.1, "precursor_mz": 344.97644, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.08557, 2068.0], [73.04684, 3255.0], [74.01511, 2771.0], [77.03858, 17028.0], [78.04645, 6383.0], [79.05424, 34612.0], [80.06201, 2646.0], [81.06992, 139601.0], [82.07329, 10900.0], [83.08548, 4451.0], [85.10121, 3210.0], [89.03856, 20323.0], [90.04649, 3300.0], [91.05427, 21053.0], [93.06995, 12634.0], [94.04136, 2226.0], [95.08556, 28649.0], [97.10124, 3940.0], [105.06994, 10218.0], [107.08556, 8615.0], [109.10121, 5332.0], [115.05421, 24369.0], [116.062, 4087.0], [117.06989, 2007.0], [121.06476, 16522.0], [123.1168, 159763.0], [124.12017, 20311.0], [127.05409, 2537.0], [128.06204, 13877.0], [129.06984, 9809.0], [131.08556, 2872.0], [139.05412, 6769.0], [141.06985, 13690.0], [142.07776, 3222.0], [145.06485, 3199.0], [147.06561, 2715.0], [152.06195, 14319.0], [153.06979, 47488.0], [154.07768, 19145.0], [155.08546, 29344.0], [156.08885, 7023.0], [164.06192, 2460.0], [165.06982, 39600.0], [166.07314, 7208.0], [168.05693, 45313.0], [169.06473, 11368.0], [181.06467, 22646.0], [182.07252, 15465.0], [183.08037, 191193.0], [184.08824, 50440.0], [185.09148, 5285.0], [191.00078, 2084.0], [193.04996, 3269.0], [197.05969, 2005.0], [207.03229, 4256.0], [226.04187, 8326.0], [235.11165, 2640.0], [252.07819, 2175.0], [266.99912, 2135.0], [281.05112, 2430.0], [299.06162, 2428.0], [355.0697, 6142.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H26O3", "inchikey": "SBNFWQZLDJGRLK-UHFFFAOYSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03859": "Theoretical m/z 89.038575, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04642": "Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05425": "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "92.06212": "Theoretical m/z 92.062051, Mass diff 0 (0.75 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8]+, Rule of HR False", "93.06994": "Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.085527, Mass diff 0 (0.14 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.10126": "Theoretical m/z 97.101177, Mass diff 0 (0.86 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08554": "Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.1012": "Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.10118": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05424": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06982": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "139.05417": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.06483": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.06978": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08539": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.10109": "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06468": "Theoretical m/z 169.064792, Mass diff 0 (0.66 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "181.06467": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.0726": "Theoretical m/z 182.072623, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.08034": "Theoretical m/z 183.080448, Mass diff 0 (0.59 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05942": "Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2", "198.06747": "Theoretical m/z 198.067526, Mass diff 0 (0.28 ppm), SMILES *OCC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"}, "num_peaks": "55", "compound_name": "trans-Phenothrin", "retention_time": null, "retention_index": 2532.4, "precursor_mz": 344.97592, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.04681, 13420.0], [77.03858, 52518.0], [78.04643, 28011.0], [79.05424, 189951.0], [80.05762, 13406.0], [81.0699, 671296.0], [82.07324, 50495.0], [89.03859, 85456.0], [90.04642, 15755.0], [91.05425, 99517.0], [92.06212, 10222.0], [93.06994, 30829.0], [95.08554, 142619.0], [97.10126, 8682.0], [103.05421, 10791.0], [105.06992, 48131.0], [107.08554, 43491.0], [109.1012, 17047.0], [115.05424, 89082.0], [116.05759, 19074.0], [121.10118, 71248.0], [122.10449, 9420.0], [123.1168, 858460.0], [124.12022, 93773.0], [127.05424, 11767.0], [128.06203, 76050.0], [129.06982, 53668.0], [139.05417, 29552.0], [141.06985, 61809.0], [142.07764, 15454.0], [145.06483, 15527.0], [149.04478, 19722.0], [152.06195, 54945.0], [153.06978, 212194.0], [154.07761, 86475.0], [155.08539, 129738.0], [156.09328, 29425.0], [157.10109, 10623.0], [164.06201, 17449.0], [165.06981, 177375.0], [166.07312, 30136.0], [168.0569, 209911.0], [169.06468, 60402.0], [181.06467, 122415.0], [182.0726, 53973.0], [183.08034, 808940.0], [184.08366, 223484.0], [185.09157, 14542.0], [193.07591, 14464.0], [197.05942, 16694.0], [198.06747, 8806.0], [209.01154, 9507.0], [225.04285, 10057.0], [227.02208, 10678.0], [252.07805, 12081.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H25NO3", "inchikey": "FJDPATXIBIBRIM-UHFFFAOYSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.0308": "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.04915": "Theoretical m/z 83.049142, Mass diff 0 (0.09 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True", "88.03082": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06207": "Theoretical m/z 92.062052, Mass diff 0 (0.2 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04136": "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.06485": "Theoretical m/z 97.064789, Mass diff 0 (0.63 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True", "97.10121": "Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06989": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08554": "Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10122": "Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.04412": "Theoretical m/z 111.044053, Mass diff 0 (0.6 ppm), SMILES *OC(=O)C1C(*)C1(C)C, Annotation [C6H10O2-3H]+, Rule of HR True", "114.03388": "Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04941": "Theoretical m/z 116.049472, Mass diff 0 (0.54 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10117": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11679": "Theoretical m/z 123.116825, Mass diff 0 (0.28 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "139.05421": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "139.11174": "Theoretical m/z 139.111738, Mass diff 0 (0.01 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True", "140.04938": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06981": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "149.09592": "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O", "153.06972": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0854": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06978": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.10655": "Theoretical m/z 167.106662, Mass diff 0 (0.67 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True", "169.0647": "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "177.05734": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.07764": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "180.08072": "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "190.06493": "Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3", "197.05975": "Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06735": "Theoretical m/z 198.067526, Mass diff 0 (0.89 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.06003": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "252.07782": "Theoretical m/z 252.078106, Mass diff 0 (1.14 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False"}, "num_peaks": "69", "compound_name": "cis-Cyphenothrin", "retention_time": null, "retention_index": 2652.8, "precursor_mz": 375.18237, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[76.0308, 4979.0], [77.03858, 42402.0], [78.04642, 8623.0], [79.05424, 98211.0], [80.0576, 11842.0], [81.0699, 373502.0], [82.07323, 20638.0], [83.04915, 9802.0], [88.03082, 3963.0], [89.03857, 5668.0], [91.05426, 45265.0], [92.06207, 4737.0], [93.06992, 40490.0], [94.04136, 6308.0], [95.08556, 86727.0], [96.08891, 8937.0], [97.06485, 11502.0], [97.10121, 13769.0], [103.05417, 4774.0], [105.06989, 23485.0], [107.08554, 19232.0], [109.10122, 12700.0], [111.04412, 4320.0], [114.03388, 14935.0], [115.05422, 30482.0], [116.04941, 10578.0], [119.08559, 5121.0], [121.10117, 99111.0], [122.10449, 10491.0], [123.11679, 378371.0], [124.12021, 39539.0], [126.04621, 3840.0], [139.05421, 13615.0], [139.11174, 22582.0], [140.04938, 5227.0], [141.06981, 30149.0], [142.07314, 6038.0], [149.09592, 5489.0], [151.02406, 13523.0], [152.06197, 84833.0], [153.06972, 47916.0], [154.07307, 9579.0], [155.06023, 7438.0], [155.0854, 7302.0], [165.06978, 4995.0], [167.05531, 23188.0], [167.10655, 23884.0], [168.05695, 20042.0], [169.0647, 25870.0], [170.06805, 3908.0], [177.05734, 4641.0], [178.07764, 9313.0], [179.0603, 5629.0], [180.08072, 42508.0], [181.06468, 253709.0], [182.06807, 37325.0], [190.06493, 6970.0], [197.05975, 11441.0], [198.06735, 4936.0], [206.06003, 26244.0], [207.03218, 16884.0], [207.06807, 15919.0], [208.03154, 8365.0], [209.08353, 41255.0], [210.08673, 6747.0], [211.0605, 5062.0], [226.04187, 4267.0], [252.07782, 10732.0], [299.06155, 4258.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H25NO3", "inchikey": "FJDPATXIBIBRIM-QFMSAKRMSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08556": "Theoretical m/z 83.085529, Mass diff 0 (0.37 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "87.04401": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "88.03074": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.1012": "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "103.0542": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08553": "Theoretical m/z 107.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10126": "Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "114.0338": "Theoretical m/z 114.033822, Mass diff 0 (0.2 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04938": "Theoretical m/z 116.049472, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.0855": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06481": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "121.10118": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11681": "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05429": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "139.05426": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "139.11171": "Theoretical m/z 139.111738, Mass diff 0 (0.2 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True", "140.04938": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06984": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "149.09604": "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "167.10664": "Theoretical m/z 167.106662, Mass diff 0 (0.13 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True", "169.06467": "Theoretical m/z 169.064792, Mass diff 0 (0.72 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "178.0649": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "179.08545": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08026": "Theoretical m/z 183.080448, Mass diff 0 (1.03 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "190.06496": "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3", "197.05975": "Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06731": "Theoretical m/z 198.067526, Mass diff 0 (1.09 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.05997": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10205": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "252.07788": "Theoretical m/z 252.078106, Mass diff 0 (0.9 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False"}, "num_peaks": "64", "compound_name": "trans-Cyphenothrin", "retention_time": null, "retention_index": 2656.7, "precursor_mz": 365.31995, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02611, 4378.0], [77.03859, 35509.0], [78.04643, 4554.0], [79.05425, 78019.0], [80.05759, 7270.0], [81.06992, 305071.0], [82.07324, 21961.0], [83.08556, 8374.0], [87.04401, 3452.0], [88.03074, 5432.0], [91.05428, 38140.0], [93.06995, 32349.0], [94.04137, 4757.0], [95.08556, 70935.0], [96.08889, 3834.0], [97.1012, 10088.0], [103.0542, 5766.0], [105.06992, 18854.0], [107.08553, 14383.0], [109.10126, 8980.0], [114.0338, 14910.0], [115.05424, 25587.0], [116.04938, 10372.0], [119.0855, 5175.0], [121.06481, 4597.0], [121.10118, 81102.0], [122.10458, 8481.0], [123.11681, 320912.0], [124.12022, 32617.0], [127.05429, 3815.0], [139.05426, 10204.0], [139.11171, 20968.0], [140.04938, 5273.0], [141.06984, 25699.0], [149.04482, 6578.0], [149.09604, 4960.0], [151.02403, 9407.0], [152.06198, 71352.0], [153.06979, 33407.0], [154.07314, 6561.0], [155.08548, 6155.0], [167.05533, 20198.0], [167.10664, 16279.0], [168.05704, 14904.0], [169.06467, 21256.0], [178.0649, 6974.0], [179.08545, 8206.0], [180.08069, 34821.0], [181.06468, 207550.0], [182.06816, 29384.0], [183.08026, 5955.0], [190.06496, 5926.0], [197.05975, 7559.0], [198.06731, 3217.0], [206.05997, 20629.0], [207.0323, 12998.0], [207.10205, 11773.0], [208.03143, 7608.0], [209.08356, 33809.0], [210.08681, 4434.0], [223.06329, 3229.0], [228.02113, 3623.0], [252.07788, 8357.0], [355.06982, 6181.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C26H23F2NO4", "inchikey": "GBIHOLCMZGAKNG-UHFFFAOYSA-N", "smiles": "CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03861": "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04647": "Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04646": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "94.0414": "Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.04922": "Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "103.05429": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06999": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.04141": "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O", "107.0492": "Theoretical m/z 107.049141, Mass diff 0 (0.55 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "114.03388": "Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05429": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04954": "Theoretical m/z 116.049472, Mass diff 0 (0.58 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "117.06991": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08565": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06486": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.04408": "Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06988": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08559": "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "132.04445": "Theoretical m/z 132.044391, Mass diff 0 (0.44 ppm), SMILES *OC(C#N)C=1C=CC=C(*)C1, Annotation [C8H7NO-H]+, Rule of HR True", "133.06486": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "134.07266": "Theoretical m/z 134.073165, Mass diff 0 (0 ppm), Formula C9H10O", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06993": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.06477": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "157.04596": "Theoretical m/z 157.045948, Mass diff 0 (0.08 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True", "169.06476": "Theoretical m/z 169.064792, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "171.06155": "Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O", "173.04094": "Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2", "178.06508": "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06477": "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08055": "Theoretical m/z 183.080448, Mass diff 0 (0.56 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05983": "Theoretical m/z 197.059701, Mass diff 0 (0.65 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06772": "Theoretical m/z 198.067526, Mass diff 0 (0.98 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "199.0929": "Theoretical m/z 199.092899, Mass diff 0 (0.01 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True", "201.03586": "Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True", "206.06018": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.06795": "Theoretical m/z 207.067862, Mass diff 0 (0.42 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-2H]+, Rule of HR False", "208.07593": "Theoretical m/z 208.075687, Mass diff 0 (1.17 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "209.08366": "Theoretical m/z 209.083512, Mass diff 0 (0.71 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "451.1593": "Theoretical m/z 451.158967, Mass diff 0 (0.74 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(OC(F)F)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C26H23F2NO4]+, Rule of HR False"}, "num_peaks": "73", "compound_name": "Flucythrinate_isomer1", "retention_time": null, "retention_index": 2833.7, "precursor_mz": 451.1593, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03861, 47578.0], [78.04647, 12606.0], [79.05428, 17752.0], [89.03862, 21908.0], [90.04646, 22093.0], [91.05431, 44702.0], [94.0414, 14884.0], [95.04922, 24032.0], [103.05429, 10637.0], [105.06999, 17936.0], [106.04141, 8249.0], [107.0492, 208568.0], [108.0525, 24633.0], [114.03388, 15984.0], [115.05429, 52515.0], [116.04954, 20987.0], [117.06991, 17562.0], [119.08565, 9800.0], [121.06486, 18386.0], [123.04408, 11835.0], [127.03095, 33413.0], [128.06209, 7807.0], [129.06988, 13217.0], [131.08559, 13625.0], [132.04445, 9814.0], [133.06486, 25170.0], [134.07266, 8643.0], [139.0542, 13285.0], [141.06993, 43487.0], [142.07774, 9875.0], [145.06477, 7872.0], [149.04489, 16185.0], [151.02416, 15217.0], [152.06204, 84996.0], [153.06985, 50974.0], [154.07765, 14273.0], [155.06035, 11997.0], [156.03812, 24124.0], [157.04596, 741528.0], [158.04932, 68372.0], [163.00771, 22953.0], [165.00484, 11601.0], [167.05547, 9069.0], [168.05705, 23979.0], [169.06476, 25196.0], [171.06155, 59081.0], [173.04094, 41608.0], [178.06508, 14396.0], [180.08073, 59033.0], [181.06477, 339918.0], [182.06821, 48509.0], [183.08055, 14893.0], [184.03307, 141135.0], [185.03645, 13253.0], [190.06508, 8658.0], [197.05983, 29711.0], [198.06772, 12695.0], [199.0929, 314386.0], [200.09628, 40481.0], [201.03586, 19271.0], [202.0388, 8323.0], [206.06018, 26498.0], [207.03235, 15731.0], [207.06795, 15243.0], [208.07593, 20273.0], [209.01166, 71986.0], [209.08366, 64899.0], [210.08688, 10189.0], [210.99083, 7675.0], [225.04298, 244372.0], [225.07846, 244219.0], [226.04186, 47316.0], [451.1593, 18375.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C26H23F2NO4", "inchikey": "GBIHOLCMZGAKNG-UHFFFAOYSA-N", "smiles": "CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02608": "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "90.04644": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "92.06208": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "95.04919": "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "95.08556": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "103.05427": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04916": "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "114.03386": "Theoretical m/z 114.033822, Mass diff 0 (0.33 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06983": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06478": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "128.06198": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "133.06477": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "134.03618": "Theoretical m/z 134.036779, Mass diff 0 (0 ppm), Formula C8H6O2", "141.06984": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.10106": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08554": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.04588": "Theoretical m/z 157.045948, Mass diff 0 (0.43 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True", "169.03459": "Theoretical m/z 169.03124, Mass diff -0.004 (0 ppm), Formula C5H7F2O4", "169.06462": "Theoretical m/z 169.064792, Mass diff 0 (1.02 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "171.06145": "Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O", "173.04086": "Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2", "180.08067": "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08017": "Theoretical m/z 183.080448, Mass diff 0 (1.52 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05974": "Theoretical m/z 197.059701, Mass diff 0 (0.2 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "199.0928": "Theoretical m/z 199.092899, Mass diff 0 (0.5 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True", "201.03571": "Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True", "206.06012": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10191": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "209.08356": "Theoretical m/z 209.083512, Mass diff 0 (0.23 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "283.03043": "Theoretical m/z 283.035932, Mass diff 0.005 (0 ppm), Formula C20H5F2", "285.00973": "Theoretical m/z 285.014053, Mass diff 0.004 (0 ppm), Formula C22H2F", "299.06162": "Theoretical m/z 299.067232, Mass diff 0.005 (0 ppm), Formula C21H9F2"}, "num_peaks": "61", "compound_name": "Flucythrinate_isomer2", "retention_time": null, "retention_index": 2862.3, "precursor_mz": 451.15881, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02608, 9835.0], [78.04642, 11877.0], [90.04644, 11871.0], [92.06208, 7175.0], [95.04919, 16920.0], [95.08556, 19345.0], [103.05427, 8719.0], [105.06992, 6626.0], [107.04916, 145936.0], [108.05249, 18718.0], [114.03386, 12011.0], [115.05424, 36857.0], [117.06983, 10023.0], [119.08559, 7378.0], [121.06478, 13114.0], [128.06198, 6557.0], [133.06477, 21167.0], [134.03618, 6817.0], [141.06984, 26395.0], [145.10106, 8976.0], [151.02406, 7548.0], [152.06195, 11820.0], [153.06979, 34890.0], [154.07327, 8230.0], [155.08554, 9240.0], [156.0379, 21817.0], [157.04588, 548015.0], [158.04922, 48818.0], [168.05705, 12295.0], [169.03459, 8562.0], [169.06462, 22589.0], [171.06145, 38776.0], [173.04086, 17505.0], [178.07767, 7732.0], [180.08067, 27264.0], [181.06467, 183257.0], [182.06808, 17540.0], [183.08017, 12481.0], [184.03294, 90567.0], [184.08815, 8372.0], [185.03638, 6447.0], [197.05974, 8016.0], [199.0928, 214037.0], [200.09621, 18311.0], [201.03571, 30565.0], [206.06012, 15284.0], [207.03229, 15547.0], [207.10191, 11469.0], [209.08356, 37763.0], [210.08676, 6151.0], [210.99084, 6629.0], [211.06044, 7976.0], [225.04286, 126499.0], [225.07837, 142583.0], [226.04186, 36572.0], [227.02212, 21444.0], [266.99918, 6939.0], [281.05106, 7481.0], [283.03043, 6404.0], [285.00973, 9335.0], [299.06162, 5597.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H22ClNO3", "inchikey": "NYPJDWWKZLNGGM-RPWUZVMVSA-N", "smiles": "CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "88.03068": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03858": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04639": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "95.08555": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.0699": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "113.01526": "Theoretical m/z 113.015257, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C=C1, Annotation [C6H5Cl+H]+, Rule of HR True", "114.03378": "Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06203": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06986": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "125.01525": "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06982": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08546": "Theoretical m/z 131.085519, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "139.03087": "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl", "140.04958": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.01009": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06975": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.06978": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.06209": "Theoretical m/z 167.062198, Mass diff 0 (0.65 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True", "168.0569": "Theoretical m/z 168.056967, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.06471": "Theoretical m/z 169.064792, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "170.07259": "Theoretical m/z 170.072617, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O]+, Rule of HR False", "171.00203": "Theoretical m/z 171.000153, Mass diff -0.002 (0 ppm), Formula C11H4Cl", "178.0649": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "180.08061": "Theoretical m/z 180.08078, Mass diff 0 (-0.94 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06465": "Theoretical m/z 181.064798, Mass diff 0 (0.82 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "190.06514": "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3", "197.05952": "Theoretical m/z 197.059701, Mass diff 0 (0.92 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06729": "Theoretical m/z 198.067526, Mass diff 0 (1.19 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.06001": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "225.04283": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl", "226.04164": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "285.00961": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "419.1279": "Theoretical m/z 419.128266, Mass diff 0 (0.87 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False"}, "num_peaks": "65", "compound_name": "cis-Fenvalerate", "retention_time": null, "retention_index": 2945.0, "precursor_mz": 419.1279, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02608, 14592.0], [77.03857, 59264.0], [78.04643, 17589.0], [79.05424, 12359.0], [88.03068, 11536.0], [89.03858, 111874.0], [90.04639, 17455.0], [91.05426, 37782.0], [95.08555, 16786.0], [103.05421, 34196.0], [105.0699, 13386.0], [113.01526, 26712.0], [114.03378, 33206.0], [115.05422, 155035.0], [116.06203, 64961.0], [117.06986, 40815.0], [124.00746, 61833.0], [125.01525, 1120647.0], [126.01859, 112807.0], [127.01228, 363147.0], [128.06203, 41546.0], [129.06982, 15483.0], [131.08546, 12477.0], [139.03087, 90597.0], [140.04958, 12352.0], [141.01009, 65617.0], [141.06985, 132381.0], [143.00719, 13904.0], [147.03142, 35364.0], [151.02403, 31766.0], [152.00226, 300698.0], [152.06195, 132072.0], [153.06975, 77394.0], [153.99933, 56006.0], [154.07773, 15741.0], [155.0602, 16457.0], [165.06978, 15733.0], [167.06209, 205940.0], [168.0569, 58484.0], [169.03464, 41486.0], [169.06471, 162993.0], [170.0126, 11503.0], [170.07259, 35482.0], [171.00203, 11332.0], [178.0649, 17341.0], [179.06042, 13127.0], [180.08061, 85110.0], [181.06465, 479338.0], [182.06808, 69678.0], [190.06514, 11516.0], [197.05952, 60943.0], [198.06729, 29730.0], [206.06001, 44585.0], [207.03223, 29534.0], [207.06813, 23357.0], [208.03139, 26373.0], [209.01155, 16664.0], [209.08351, 115820.0], [210.08673, 22656.0], [223.06335, 12484.0], [225.04283, 602857.0], [225.07832, 590504.0], [226.04164, 90837.0], [285.00961, 12327.0], [419.1279, 30668.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H22ClNO3", "inchikey": "NYPJDWWKZLNGGM-UHFFFAOYSA-N", "smiles": "CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.08554": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06208": "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08556": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "87.04416": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03856": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04134": "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.0934": "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12", "102.04642": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05428": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06204": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06993": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "109.10121": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "114.03381": "Theoretical m/z 114.033822, Mass diff 0 (0.11 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06208": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06985": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06476": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "125.01526": "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06198": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06985": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08563": "Theoretical m/z 131.085519, Mass diff 0 (0.85 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "139.03091": "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl", "141.01016": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06982": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.06207": "Theoretical m/z 167.062198, Mass diff 0 (0.77 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True", "168.05696": "Theoretical m/z 168.056967, Mass diff 0 (0.04 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "179.08546": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.0804": "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05966": "Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06732": "Theoretical m/z 198.067526, Mass diff 0 (1.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.06024": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10207": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "211.99058": "Theoretical m/z 211.990316, Mass diff -0.001 (0 ppm), Formula C12H3ClNO", "225.04283": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl", "226.04158": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.0221": "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO", "229.00133": "Theoretical m/z 229.005632, Mass diff 0.004 (0 ppm), Formula C13H6ClO2", "267.99817": "Theoretical m/z 267.995402, Mass diff -0.003 (0 ppm), Formula C18H3ClN", "283.03036": "Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl", "324.98624": "Theoretical m/z 324.984503, Mass diff -0.002 (0 ppm), Formula C24H2Cl", "341.01706": "Theoretical m/z 341.015803, Mass diff -0.002 (0 ppm), Formula C25H6Cl", "419.12869": "Theoretical m/z 419.128266, Mass diff 0 (1.01 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False"}, "num_peaks": "82", "compound_name": "trans-Fenvalerate", "retention_time": null, "retention_index": 2965.3, "precursor_mz": 419.12869, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.08554, 7711.0], [73.04681, 10862.0], [77.03858, 16299.0], [79.05424, 8628.0], [80.06208, 3330.0], [80.91576, 3133.0], [81.06988, 3747.0], [83.08556, 3097.0], [87.04416, 3656.0], [88.03076, 3573.0], [89.03856, 28448.0], [91.05426, 16170.0], [93.06995, 3924.0], [94.04134, 13047.0], [95.08552, 3618.0], [96.0934, 3031.0], [102.04642, 3711.0], [103.05428, 5490.0], [104.06204, 3832.0], [105.06993, 7059.0], [109.10121, 3341.0], [114.03381, 7158.0], [115.05422, 19832.0], [116.06208, 20080.0], [117.06985, 12445.0], [121.06476, 6311.0], [124.00743, 14435.0], [125.01526, 302741.0], [126.01864, 26226.0], [127.01229, 74137.0], [128.06198, 12554.0], [129.06985, 6061.0], [131.08563, 7320.0], [139.03091, 26390.0], [141.01016, 18461.0], [141.06985, 36405.0], [147.06546, 8247.0], [149.04478, 6476.0], [151.024, 9991.0], [152.00227, 4231.0], [152.06195, 30126.0], [153.00325, 3032.0], [153.06982, 19135.0], [153.99933, 13681.0], [154.0777, 7049.0], [155.08548, 5171.0], [165.06982, 5298.0], [166.0733, 3468.0], [167.06207, 54223.0], [168.05696, 14804.0], [169.03462, 36311.0], [169.05924, 21108.0], [179.08546, 4064.0], [180.08073, 15938.0], [181.06467, 111029.0], [182.06819, 8898.0], [183.0804, 6012.0], [191.00081, 5435.0], [192.97998, 3358.0], [196.97513, 10079.0], [197.05966, 7276.0], [198.06732, 7332.0], [206.06024, 6273.0], [207.10207, 3838.0], [208.0313, 7578.0], [209.08366, 10678.0], [210.08675, 5559.0], [211.99058, 3792.0], [223.06364, 3465.0], [225.04283, 148599.0], [225.07834, 87530.0], [226.04158, 29587.0], [227.0221, 15595.0], [228.02106, 6429.0], [229.00133, 8917.0], [251.00397, 3618.0], [265.01971, 5738.0], [267.99817, 3123.0], [283.03036, 11754.0], [324.98624, 3642.0], [341.01706, 3741.0], [419.12869, 8535.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Br2NO3", "inchikey": "OWZREIFADZCYQD-NSHGMRRFSA-N", "smiles": "CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.03079": "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06211": "Theoretical m/z 80.062054, Mass diff 0 (0.7 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "85.1012": "Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True", "87.0441": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04645": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.0621": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06994": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "97.1012": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "102.04642": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "104.06209": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06993": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.0414": "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O", "107.04924": "Theoretical m/z 107.049141, Mass diff 0 (0.93 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "109.1012": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "113.13238": "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17", "114.03397": "Theoretical m/z 114.033822, Mass diff 0 (1.29 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "116.062": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "120.05693": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06984": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.10121": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.10908": "Theoretical m/z 134.10955, Mass diff 0 (0 ppm), Formula C10H14", "135.11681": "Theoretical m/z 135.116821, Mass diff 0 (-0.08 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "139.05431": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "147.06555": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "149.13249": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "151.14793": "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19", "153.06976": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0855": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "179.08551": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "179.96428": "Theoretical m/z 179.966016, Mass diff 0.001 (0 ppm), Formula C4H7BrNO2", "180.08067": "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.0647": "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "192.00044": "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16", "197.05959": "Theoretical m/z 197.059701, Mass diff 0 (0.56 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "197.13219": "Theoretical m/z 197.133026, Mass diff 0 (0 ppm), Formula C15H17", "197.97476": "Theoretical m/z 197.97658, Mass diff 0.001 (0 ppm), Formula C4H9BrNO3", "206.06027": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "208.03137": "Theoretical m/z 208.033701, Mass diff 0.002 (0 ppm), Formula C7H15BrNO", "213.05748": "Theoretical m/z 213.055169, Mass diff -0.003 (0 ppm), Formula C13H9O3", "215.08551": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "215.98541": "Theoretical m/z 215.984744, Mass diff -0.001 (0 ppm), Formula C14O3", "226.04184": "Theoretical m/z 226.044266, Mass diff 0.002 (0 ppm), Formula C7H17BrNO2", "230.98068": "Theoretical m/z 230.980937, Mass diff 0 (0 ppm), Formula C12H8Br", "234.9727": "Theoretical m/z 234.975852, Mass diff 0.003 (0 ppm), Formula C11H8BrO", "248.98883": "Theoretical m/z 248.991502, Mass diff 0.002 (0 ppm), Formula C12H10BrO", "250.90617": "Theoretical m/z 250.906543, Mass diff 0 (1.49 ppm), SMILES *C1C(C=C(Br)Br)C1(C)C, Annotation [C7H10Br2-H]+, Rule of HR True", "252.98344": "Theoretical m/z 252.986417, Mass diff 0.002 (0 ppm), Formula C11H10BrO2", "254.90257": "Theoretical m/z 254.902014, Mass diff -0.001 (0 ppm), Formula C6H9Br2O", "254.96288": "Theoretical m/z 254.965681, Mass diff 0.002 (0 ppm), Formula C10H8BrO3", "265.01978": "Theoretical m/z 265.022802, Mass diff 0.002 (0 ppm), Formula C13H14BrO", "266.99918": "Theoretical m/z 267.002067, Mass diff 0.002 (0 ppm), Formula C12H12BrO2", "268.97842": "Theoretical m/z 268.981331, Mass diff 0.002 (0 ppm), Formula C11H10BrO3", "270.97528": "Theoretical m/z 270.975852, Mass diff 0 (0 ppm), Formula C14H8BrO", "279.07202": "Theoretical m/z 279.074838, Mass diff 0.002 (0 ppm), Formula C15H20Br", "285.00973": "Theoretical m/z 285.012631, Mass diff 0.002 (0 ppm), Formula C12H14BrO3", "286.00916": "Theoretical m/z 286.00788, Mass diff -0.002 (0 ppm), Formula C11H13BrNO3", "287.00653": "Theoretical m/z 287.007152, Mass diff 0 (0 ppm), Formula C15H12BrO", "300.06073": "Theoretical m/z 300.059916, Mass diff -0.001 (0 ppm), Formula C13H19BrNO2", "323.00699": "Theoretical m/z 323.007152, Mass diff 0 (0 ppm), Formula C18H12BrO", "324.98645": "Theoretical m/z 324.986417, Mass diff -0.001 (0 ppm), Formula C17H10BrO2", "327.99686": "Theoretical m/z 327.997316, Mass diff 0 (0 ppm), Formula C16H11BrNO2", "339.03857": "Theoretical m/z 339.038452, Mass diff -0.001 (0 ppm), Formula C19H16BrO", "341.01767": "Theoretical m/z 341.017717, Mass diff -0.001 (0 ppm), Formula C18H14BrO2", "343.99786": "Theoretical m/z 343.99223, Mass diff -0.006 (0 ppm), Formula C16H11BrNO3", "344.97632": "Theoretical m/z 344.970094, Mass diff -0.007 (0 ppm), Formula C10H19Br2O3", "345.97668": "Theoretical m/z 345.980599, Mass diff 0.003 (0 ppm), Formula C13H18Br2N", "355.06986": "Theoretical m/z 355.069752, Mass diff -0.001 (0 ppm), Formula C20H20BrO", "387.00247": "Theoretical m/z 387.002067, Mass diff -0.001 (0 ppm), Formula C22H12BrO2", "400.98492": "Theoretical m/z 400.981331, Mass diff -0.004 (0 ppm), Formula C22H10BrO3"}, "num_peaks": "144", "compound_name": "Deltamethrin", "retention_time": null, "retention_index": 3045.5, "precursor_mz": 489.12466, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.04682, 6109.0], [74.04641, 4386.0], [74.97178, 1157.0], [76.03079, 4920.0], [77.03859, 15839.0], [79.05425, 3383.0], [79.92563, 1996.0], [80.06211, 2591.0], [80.91576, 2614.0], [81.92363, 3400.0], [85.1012, 4531.0], [87.0441, 1854.0], [88.95096, 1647.0], [89.0386, 5018.0], [89.95053, 1151.0], [90.04645, 893.0], [91.05428, 30144.0], [92.0621, 10288.0], [93.06994, 18118.0], [94.04137, 2501.0], [97.1012, 1073.0], [102.04642, 3174.0], [104.06209, 4116.0], [105.06993, 3640.0], [106.0414, 3391.0], [107.04924, 3037.0], [109.1012, 2807.0], [113.13238, 1370.0], [114.03397, 3197.0], [116.062, 3106.0], [117.01863, 3231.0], [120.05693, 1520.0], [128.06209, 3048.0], [129.06984, 2893.0], [133.01356, 2148.0], [133.10121, 2847.0], [134.10908, 971.0], [135.11681, 1928.0], [138.00792, 1124.0], [139.05431, 3624.0], [142.07771, 2077.0], [147.06555, 9190.0], [149.13249, 1731.0], [151.14793, 1058.0], [152.06206, 4040.0], [153.00334, 3192.0], [153.06976, 1741.0], [154.98259, 1623.0], [155.0855, 2016.0], [162.96991, 2227.0], [163.06074, 1642.0], [164.94897, 4087.0], [166.07318, 1655.0], [166.92834, 2539.0], [167.0554, 3177.0], [169.03461, 7625.0], [171.01392, 4434.0], [171.98817, 51678.0], [174.99394, 1043.0], [179.03442, 2660.0], [179.08551, 1281.0], [179.96428, 1900.0], [180.08067, 16942.0], [180.98013, 1804.0], [181.0647, 88628.0], [182.06799, 8941.0], [182.95955, 2271.0], [183.27495, 887.0], [184.0881, 943.0], [191.00095, 9064.0], [192.00044, 3494.0], [193.04985, 3576.0], [197.05959, 3886.0], [197.13219, 1585.0], [197.97476, 1910.0], [203.00092, 982.0], [206.06027, 4348.0], [207.03229, 40656.0], [208.03137, 5965.0], [209.0116, 5472.0], [209.08368, 2994.0], [212.06384, 4079.0], [213.00639, 2981.0], [213.05748, 1351.0], [215.08551, 1759.0], [215.98541, 2730.0], [221.08437, 4719.0], [222.08392, 2104.0], [223.02722, 1109.0], [224.02643, 1093.0], [226.04184, 8433.0], [229.00143, 10038.0], [230.98068, 1621.0], [234.9727, 1028.0], [240.0943, 1187.0], [248.98883, 1568.0], [250.90617, 6525.0], [252.90463, 24991.0], [252.98344, 2526.0], [254.90257, 8882.0], [254.96288, 1930.0], [265.01978, 5779.0], [266.01993, 3206.0], [266.99918, 13519.0], [267.0686, 2400.0], [267.99817, 4604.0], [268.97842, 5193.0], [270.97528, 2364.0], [271.02756, 1676.0], [279.07202, 2095.0], [285.00973, 1242.0], [285.07947, 5094.0], [286.00916, 2061.0], [287.00653, 2243.0], [295.10263, 1817.0], [300.06073, 4617.0], [302.05896, 985.0], [323.00699, 2381.0], [324.98645, 4040.0], [327.99686, 1275.0], [339.03857, 3477.0], [341.01767, 5920.0], [342.01788, 2554.0], [343.99786, 1644.0], [344.97632, 1961.0], [345.97668, 2638.0], [355.06986, 3949.0], [357.0657, 4465.0], [387.00247, 2777.0], [387.07144, 1639.0], [399.00595, 1401.0], [400.98492, 1093.0], [401.98511, 1228.0], [413.05759, 928.0], [415.10706, 2801.0], [416.10822, 2490.0], [429.08856, 3227.0], [430.08932, 2048.0], [431.08691, 2595.0], [432.08722, 1382.0], [447.34723, 2964.0], [475.07217, 3739.0], [475.14255, 2122.0], [504.10764, 1890.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11Cl3NO4P", "inchikey": "OTMOUPHCTWPNSL-UHFFFAOYSA-N", "smiles": "CCOP(=O)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05421": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "80.97361": "Theoretical m/z 80.973606, Mass diff 0 (0.05 ppm), SMILES *OP(*)(=O)O*, Annotation [H3O3P-H]+, Rule of HR True", "87.99484": "Theoretical m/z 87.995402, Mass diff 0 (0 ppm), Formula C3H3ClN", "90.99433": "Theoretical m/z 90.99434, Mass diff 0 (0.11 ppm), SMILES *P(*)(=O)OCC, Annotation [C2H7O2P-3H]+, Rule of HR True", "91.05423": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "97.97922": "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN", "98.98415": "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P", "105.06988": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.94496": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "109.0049": "Theoretical m/z 109.004909, Mass diff 0 (0.08 ppm), SMILES *OP(*)(=O)OCC, Annotation [C2H7O3P-H]+, Rule of HR True", "113.97414": "Theoretical m/z 113.974666, Mass diff 0 (0 ppm), Formula C4HClNO", "119.08546": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "132.94806": "Theoretical m/z 132.945924, Mass diff -0.003 (0 ppm), Formula CH3Cl2O3", "133.95584": "Theoretical m/z 133.956429, Mass diff 0 (0 ppm), Formula C4H2Cl2N", "149.95064": "Theoretical m/z 149.951168, Mass diff 0 (0 ppm), Formula C3H2ClNO2P", "151.94777": "Theoretical m/z 151.945688, Mass diff -0.003 (0 ppm), Formula C6ClNP", "160.9429": "Theoretical m/z 160.942969, Mass diff 0 (0.43 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-2H]+, Rule of HR False", "161.95078": "Theoretical m/z 161.950794, Mass diff 0 (0.09 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-H]+, Rule of HR True", "163.9478": "Theoretical m/z 163.945688, Mass diff -0.003 (0 ppm), Formula C7ClNP", "167.91679": "Theoretical m/z 167.917281, Mass diff 0 (0 ppm), Formula C3HCl2NOP", "168.92459": "Theoretical m/z 168.922426, Mass diff -0.003 (0 ppm), Formula H4Cl2O4P", "171.95169": "Theoretical m/z 171.948757, Mass diff -0.003 (0 ppm), Formula C4H5Cl3N", "177.9455": "Theoretical m/z 177.946082, Mass diff 0 (0 ppm), Formula C4H2ClNO3P", "179.91682": "Theoretical m/z 179.916904, Mass diff 0 (0.47 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N-H]+, Rule of HR True", "180.92459": "Theoretical m/z 180.924729, Mass diff 0 (0.77 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N]+, Rule of HR False", "182.92175": "Theoretical m/z 182.925189, Mass diff 0.003 (0 ppm), Formula C4HCl2O4", "189.98181": "Theoretical m/z 189.982468, Mass diff 0 (0 ppm), Formula C6H6ClNO2P", "191.97899": "Theoretical m/z 191.976988, Mass diff -0.003 (0 ppm), Formula C9H4ClNP", "196.91951": "Theoretical m/z 196.919648, Mass diff 0 (0.7 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H2Cl3NO]+, Rule of HR False", "199.92435": "Theoretical m/z 199.922366, Mass diff -0.003 (0 ppm), Formula C7HCl2NP", "201.92142": "Theoretical m/z 201.92276, Mass diff 0.001 (0 ppm), Formula C3H3Cl2NO3P", "205.93243": "Theoretical m/z 205.932931, Mass diff 0 (0 ppm), Formula C6H3Cl2NOP", "206.94031": "Theoretical m/z 206.940269, Mass diff -0.001 (0 ppm), Formula C9HClO2P", "207.92946": "Theoretical m/z 207.933325, Mass diff 0.003 (0 ppm), Formula C2H5Cl2NO4P", "208.93724": "Theoretical m/z 208.940839, Mass diff 0.003 (0 ppm), Formula C6H3Cl2O4", "209.92729": "Theoretical m/z 209.927295, Mass diff 0 (0.03 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(*)=O, Annotation [C5H4Cl2NO2P-H]+, Rule of HR True", "210.99078": "Theoretical m/z 210.992698, Mass diff 0.001 (0 ppm), Formula C6H9ClO4P", "211.92448": "Theoretical m/z 211.922366, Mass diff -0.003 (0 ppm), Formula C8HCl2NP", "223.94295": "Theoretical m/z 223.943495, Mass diff 0 (0 ppm), Formula C6H5Cl2NO2P", "225.94009": "Theoretical m/z 225.938016, Mass diff -0.003 (0 ppm), Formula C9H3Cl2NP", "241.91696": "Theoretical m/z 241.917675, Mass diff 0 (0 ppm), Formula C5H3Cl2NO4P", "243.91408": "Theoretical m/z 243.912372, Mass diff -0.002 (0 ppm), Formula C9HCl3NO", "251.93748": "Theoretical m/z 251.93786, Mass diff 0 (1.51 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(=O)OCC, Annotation [C7H8Cl2NO3P-3H]+, Rule of HR True", "259.88275": "Theoretical m/z 259.883228, Mass diff 0 (1.84 ppm), SMILES *OP(*)(=O)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO3P-H]+, Rule of HR True", "261.88052": "Theoretical m/z 261.878308, Mass diff -0.003 (0 ppm), Formula C8Cl3NOP", "269.94836": "Theoretical m/z 269.948413, Mass diff 0 (0.2 ppm), SMILES *OP(=O)(OC1=NC(Cl)=C(Cl)C=C1*)OCC, Annotation [C7H8Cl2NO4P-H]+, Rule of HR True", "271.94546": "Theoretical m/z 271.941302, Mass diff -0.005 (0 ppm), Formula C4H10Cl3NO4P", "277.89368": "Theoretical m/z 277.893812, Mass diff 0 (0.48 ppm), SMILES *OP(=O)(O*)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO4P+H]+, Rule of HR True", "279.89072": "Theoretical m/z 279.888873, Mass diff -0.002 (0 ppm), Formula C8H2Cl3NO2P", "287.91391": "Theoretical m/z 287.914539, Mass diff 0.001 (2.18 ppm), SMILES *P(=O)(OC1=NC(Cl)=C(Cl)C=C1Cl)OCC, Annotation [C7H7Cl3NO3P-H]+, Rule of HR True", "297.97955": "Theoretical m/z 297.979725, Mass diff 0 (0.59 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(=O)(OCC)OCC, Annotation [C9H12Cl2NO4P-H]+, Rule of HR True"}, "num_peaks": "93", "compound_name": "Chlorpyrifos oxon", "retention_time": null, "retention_index": 1968.1, "precursor_mz": 307.92197, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02606, 5795.0], [77.03854, 8689.0], [79.05421, 10229.0], [80.91576, 6251.0], [80.97361, 34554.0], [87.99484, 7710.0], [90.99433, 15903.0], [91.05423, 7956.0], [97.10118, 13163.0], [97.97922, 75207.0], [98.98415, 134531.0], [99.97622, 21345.0], [105.06988, 7870.0], [106.94496, 82884.0], [108.94201, 59882.0], [109.0049, 233500.0], [110.93906, 9710.0], [113.97414, 12154.0], [119.08546, 6909.0], [120.94204, 5589.0], [131.0855, 6320.0], [132.94806, 14900.0], [133.95584, 27539.0], [134.94505, 5844.0], [135.11684, 7455.0], [135.9529, 17775.0], [145.10114, 7791.0], [149.95064, 17171.0], [151.94777, 10507.0], [159.11674, 7871.0], [160.9429, 12961.0], [161.95078, 7424.0], [163.9478, 10746.0], [167.91679, 37317.0], [168.92459, 131890.0], [169.91383, 44483.0], [170.9216, 134959.0], [171.95169, 16125.0], [172.91875, 37535.0], [177.9455, 15520.0], [179.91682, 20829.0], [180.92459, 13340.0], [181.91373, 8671.0], [182.92175, 6792.0], [187.14789, 7921.0], [189.16356, 6040.0], [189.98181, 32077.0], [191.97899, 10723.0], [196.91951, 281194.0], [197.92316, 30739.0], [198.91653, 253516.0], [199.92435, 24542.0], [200.91356, 81410.0], [201.92142, 8257.0], [202.91087, 7596.0], [205.93243, 9174.0], [206.94031, 29286.0], [207.92946, 13213.0], [208.93724, 30536.0], [209.92729, 15647.0], [210.99078, 7417.0], [211.92448, 8101.0], [223.94295, 19304.0], [225.04277, 8244.0], [225.94009, 15950.0], [229.19476, 6663.0], [240.90929, 6439.0], [241.91696, 541866.0], [242.92032, 32488.0], [243.91408, 347865.0], [244.21399, 13134.0], [244.91745, 20500.0], [245.9111, 54352.0], [251.93748, 6728.0], [257.22623, 11696.0], [259.88275, 13548.0], [261.88052, 17356.0], [268.97821, 12675.0], [269.94836, 381008.0], [270.9516, 33395.0], [271.94546, 246556.0], [272.94907, 16751.0], [273.94244, 31812.0], [277.89368, 73737.0], [279.89072, 73106.0], [281.88782, 18790.0], [287.91391, 8471.0], [297.97955, 174921.0], [298.98257, 14997.0], [299.97653, 108395.0], [300.06042, 20068.0], [300.97998, 10650.0], [301.97369, 11266.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H19ClF3NO3", "inchikey": "ZXQYGBMAQZUVMI-GCMPRSNUSA-N", "smiles": "CC1(C)[C@@H](\\C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02607": "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO", "77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05427": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06997": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04917": "Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "109.04479": "Theoretical m/z 109.045353, Mass diff 0 (0 ppm), Formula C7H6F", "114.03384": "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04951": "Theoretical m/z 116.049472, Mass diff 0 (0.32 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "127.03536": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "139.05426": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.05103": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "145.0258": "Theoretical m/z 145.02651, Mass diff 0 (0 ppm), Formula C7H4F3", "152.062": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06026": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "159.0416": "Theoretical m/z 159.044604, Mass diff 0.002 (0 ppm), Formula C10H7O2", "161.05722": "Theoretical m/z 161.05726, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True", "168.05693": "Theoretical m/z 168.056967, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.0647": "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "177.02759": "Theoretical m/z 177.027719, Mass diff 0 (0.73 ppm), SMILES *C1C(C=C(Cl)C(*)(F)F)C1(C)C, Annotation [C8H11ClF2-3H]+, Rule of HR True", "178.06508": "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3", "179.06032": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.0647": "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08037": "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.03386": "Theoretical m/z 197.033939, Mass diff 0 (0.4 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True", "206.06004": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "208.07571": "Theoretical m/z 208.075687, Mass diff 0 (0.11 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "225.04288": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl", "314.07883": "Theoretical m/z 314.079274, Mass diff 0 (0 ppm), Formula C18H11F3NO"}, "num_peaks": "41", "compound_name": "lambda-Cyhalothrin", "retention_time": null, "retention_index": 2585.3, "precursor_mz": 449.1003, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02607, 21074.0], [77.03859, 83914.0], [79.05426, 26414.0], [89.0386, 23474.0], [91.05427, 104355.0], [93.06997, 21923.0], [95.04917, 29882.0], [109.04479, 23297.0], [114.03384, 26572.0], [115.05424, 106324.0], [116.04951, 47140.0], [127.03536, 34574.0], [139.05426, 41828.0], [141.05103, 964333.0], [145.0258, 25674.0], [151.02406, 30861.0], [152.062, 254284.0], [153.06979, 169294.0], [154.07324, 23030.0], [155.06026, 22386.0], [159.0416, 34850.0], [161.05722, 300326.0], [168.05693, 68358.0], [169.0647, 105447.0], [177.02759, 26019.0], [178.06508, 33451.0], [179.06032, 35785.0], [180.08073, 329106.0], [181.0647, 2081925.0], [182.06804, 271768.0], [183.08037, 39087.0], [197.03386, 577028.0], [198.03719, 75738.0], [199.03093, 162571.0], [206.06004, 49001.0], [207.06796, 63048.0], [208.07571, 122351.0], [209.08357, 274066.0], [210.08684, 63100.0], [225.04288, 61505.0], [314.07883, 29814.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H14ClF7O2", "inchikey": "ZFHGXWPMULPQSE-WTKPLQERSA-N", "smiles": "CC1=C(F)C(F)=C(COC(=O)C2C(\\C=C(/Cl)C(F)(F)F)C2(C)C)C(F)=C1F", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03858": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "91.05427": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06993": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "101.01977": "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2", "107.02916": "Theoretical m/z 107.029703, Mass diff 0 (0 ppm), Formula C7H4F", "125.01978": "Theoretical m/z 125.020282, Mass diff 0 (0 ppm), Formula C7H3F2", "127.03537": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "137.01971": "Theoretical m/z 137.020282, Mass diff 0 (0 ppm), Formula C8H3F2", "141.051": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "143.01024": "Theoretical m/z 143.010309, Mass diff 0 (0.48 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-3H]+, Rule of HR True", "145.02589": "Theoretical m/z 145.025959, Mass diff 0 (0.47 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-H]+, Rule of HR True", "157.02585": "Theoretical m/z 157.025964, Mass diff 0 (0.73 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-3H]+, Rule of HR True", "159.04155": "Theoretical m/z 159.041614, Mass diff 0 (0.4 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-H]+, Rule of HR True", "161.05719": "Theoretical m/z 161.05726, Mass diff 0 (0.43 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True", "163.01645": "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *C=1C(F)=C(F)C(=C(F)C1F)C, Annotation [C7H4F4-H]+, Rule of HR True", "177.03206": "Theoretical m/z 177.032184, Mass diff 0 (0.7 ppm), SMILES *CC1=C(F)C(F)=C(C(F)=C1F)C, Annotation [C8H6F4-H]+, Rule of HR True", "191.01131": "Theoretical m/z 191.012003, Mass diff 0 (0 ppm), Formula C8H3F4O", "197.03381": "Theoretical m/z 197.033939, Mass diff 0 (0.65 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True", "199.03088": "Theoretical m/z 199.031453, Mass diff 0 (0 ppm), Formula C13H8Cl"}, "num_peaks": "26", "compound_name": "Tefluthrin", "retention_time": null, "retention_index": 1811.8, "precursor_mz": 383.08758, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03858, 280385.0], [87.02296, 197477.0], [91.05427, 592372.0], [93.06993, 244846.0], [101.01977, 347618.0], [107.02916, 336119.0], [125.01978, 262532.0], [127.03537, 2989056.0], [128.03871, 229570.0], [137.01971, 578238.0], [141.051, 5219536.0], [142.05437, 476028.0], [143.01024, 233560.0], [145.02589, 279103.0], [157.02585, 445659.0], [159.04155, 316456.0], [161.05719, 1793897.0], [163.01645, 236417.0], [165.02583, 359237.0], [176.02438, 404157.0], [177.03206, 17756670.0], [178.03536, 1512541.0], [191.01131, 191421.0], [197.03381, 3212558.0], [198.03716, 273577.0], [199.03088, 1031588.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H12Cl2F4O2", "inchikey": "DDVNRFNDOPPVQJ-HQJQHLMTSA-N", "smiles": "CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=C(F)C(F)=CC(F)=C1F", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.984": "Theoretical m/z 72.983957, Mass diff 0 (0.59 ppm), SMILES *C(Cl)=CC(*)*, Annotation [C3H5Cl-3H]+, Rule of HR True", "75.00414": "Theoretical m/z 75.004631, Mass diff 0 (0 ppm), Formula C3HF2", "77.03861": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05428": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "81.01356": "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F", "81.06994": "Theoretical m/z 81.069878, Mass diff 0 (0.77 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "84.984": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99969": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "89.03863": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.99474": "Theoretical m/z 92.99521, Mass diff 0 (0 ppm), Formula C3F3", "93.06996": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04919": "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "99.00413": "Theoretical m/z 99.004631, Mass diff 0 (0 ppm), Formula C5HF2", "101.01979": "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2", "108.96071": "Theoretical m/z 108.960636, Mass diff 0 (0.68 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.06489": "Theoretical m/z 109.06479, Mass diff 0 (0.92 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "113.00092": "Theoretical m/z 113.001438, Mass diff 0 (0 ppm), Formula C3HF4", "113.01527": "Theoretical m/z 113.015258, Mass diff 0 (0.11 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-5H]+, Rule of HR True", "115.03094": "Theoretical m/z 115.030908, Mass diff 0 (0.28 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True", "120.96069": "Theoretical m/z 120.960634, Mass diff 0 (0.47 ppm), SMILES *C(*)C(*)C=C(Cl)Cl, Annotation [C4H6Cl2-3H]+, Rule of HR True", "124.9556": "Theoretical m/z 124.956095, Mass diff 0 (0 ppm), Formula C3H3Cl2O", "125.01534": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03094": "Theoretical m/z 127.030908, Mass diff 0 (0.25 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "129.02795": "Theoretical m/z 129.028259, Mass diff 0 (0 ppm), Formula C4H8ClF2", "137.00095": "Theoretical m/z 137.001438, Mass diff 0 (0 ppm), Formula C5HF4", "137.05975": "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2", "141.02591": "Theoretical m/z 141.028259, Mass diff 0.002 (0 ppm), Formula C5H8ClF2", "143.01034": "Theoretical m/z 143.010309, Mass diff 0 (0.22 ppm), SMILES *C1=C(F)C=C(F)C(F)=C1C*, Annotation [C7H5F3-3H]+, Rule of HR True", "153.01015": "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO", "155.00717": "Theoretical m/z 155.007524, Mass diff 0 (0 ppm), Formula C5H6ClF2O", "160.99196": "Theoretical m/z 160.992481, Mass diff 0 (0 ppm), Formula C7H7Cl2", "163.01645": "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *CC=1C(F)=C(F)C=C(F)C1F, Annotation [C7H4F4-H]+, Rule of HR True", "176.99576": "Theoretical m/z 176.996353, Mass diff 0 (0 ppm), Formula C7HF4O", "189.03212": "Theoretical m/z 189.032738, Mass diff 0 (0 ppm), Formula C9H5F4", "191.00232": "Theoretical m/z 191.002491, Mass diff 0 (0.89 ppm), SMILES *C(=O)C1C(C=C(Cl)Cl)C1(C)C, Annotation [C8H10Cl2O-H]+, Rule of HR True", "243.07919": "Theoretical m/z 243.079688, Mass diff 0 (0 ppm), Formula C13H11F4", "292.99878": "Theoretical m/z 292.998712, Mass diff 0 (0.23 ppm), SMILES *C(Cl)=CC(*)C(*)C(=O)OCC=1C(F)=C(F)C=C(F)C1F, Annotation [C12H9ClF4O2-3H]+, Rule of HR True", "307.05072": "Theoretical m/z 307.051281, Mass diff 0 (0 ppm), Formula C14H12ClF4O", "335.04565": "Theoretical m/z 335.045642, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(C(=O)OCC=2C(F)=C(F)C=C(F)C2F)C1(C)C, Annotation [C15H13ClF4O2-H]+, Rule of HR True"}, "num_peaks": "55", "compound_name": "Transfluthrin", "retention_time": null, "retention_index": 1902.5, "precursor_mz": 338.04614, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.984, 135721.0], [75.00414, 219782.0], [77.03861, 315433.0], [79.05428, 257644.0], [81.01356, 97454.0], [81.06994, 152393.0], [84.984, 229683.0], [86.99969, 168153.0], [89.03863, 137478.0], [91.05428, 3563412.0], [92.05762, 315817.0], [92.99474, 83785.0], [93.06996, 335026.0], [95.04919, 129490.0], [99.00413, 221285.0], [101.01979, 117413.0], [108.96071, 248360.0], [109.06489, 358466.0], [110.95774, 222972.0], [112.00748, 80571.0], [113.00092, 81353.0], [113.01527, 193389.0], [115.03094, 103570.0], [119.06043, 291199.0], [120.96069, 114854.0], [122.95774, 176220.0], [124.9556, 85831.0], [125.01534, 365426.0], [127.03094, 3306818.0], [128.03433, 382819.0], [129.02795, 1121039.0], [130.03139, 119634.0], [137.00095, 144372.0], [137.05975, 161977.0], [141.02591, 120028.0], [143.01034, 1309310.0], [144.01375, 84344.0], [149.04486, 111851.0], [153.01015, 198105.0], [155.00717, 75117.0], [160.99196, 75411.0], [163.01645, 7489238.0], [164.01984, 577055.0], [165.00458, 1073062.0], [166.00792, 77233.0], [167.00162, 169406.0], [176.99576, 159450.0], [189.03212, 188907.0], [191.00232, 80325.0], [243.07919, 162500.0], [292.99878, 141189.0], [307.05072, 95586.0], [335.04565, 602262.0], [336.04907, 95435.0], [337.04263, 191767.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H20Cl2O3", "inchikey": "RLLPVAHGXHCWKJ-HKUYNNGSSA-N", "smiles": "CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04646": "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.038575, Mass diff 0 (0.5 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04647": "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05429": "Theoretical m/z 91.054226, Mass diff 0 (0.71 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "115.05429": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "139.05423": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06988": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06033": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00758": "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06987": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "181.06476": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07265": "Theoretical m/z 182.072623, Mass diff 0 (0.15 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.08038": "Theoretical m/z 183.080448, Mass diff 0 (0.37 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "193.07593": "Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl", "219.08066": "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O", "225.04292": "Theoretical m/z 225.04491, Mass diff 0.001 (0 ppm), Formula C9H15Cl2O2", "255.05728": "Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO"}, "num_peaks": "35", "compound_name": "cis-Permethrin", "retention_time": null, "retention_index": 2686.3, "precursor_mz": 375.05478, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.0386, 122044.0], [78.04646, 35948.0], [79.05428, 34425.0], [89.03862, 174542.0], [90.04647, 31073.0], [91.05429, 436047.0], [115.05429, 138131.0], [127.03095, 550642.0], [128.06209, 175988.0], [129.02797, 251794.0], [130.03139, 31150.0], [139.05423, 29418.0], [141.06988, 37237.0], [152.06201, 128686.0], [153.06985, 427458.0], [154.07765, 168769.0], [155.06033, 40228.0], [155.08548, 351746.0], [156.08885, 39178.0], [163.00758, 308163.0], [165.00464, 205199.0], [165.06987, 430868.0], [166.07327, 64548.0], [167.00165, 29505.0], [168.05693, 454171.0], [169.06032, 80604.0], [181.06476, 223111.0], [182.07265, 136206.0], [183.08038, 2873350.0], [184.08372, 449815.0], [193.07593, 32400.0], [218.04939, 30618.0], [219.08066, 36934.0], [225.04292, 31963.0], [255.05728, 70393.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H20Cl2O3", "inchikey": "RLLPVAHGXHCWKJ-MJGOQNOKSA-N", "smiles": "CC1([C@@H]([C@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "89.03861": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04646": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05429": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06997": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04922": "Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "108.96074": "Theoretical m/z 108.960636, Mass diff 0 (0.96 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.06482": "Theoretical m/z 109.06479, Mass diff 0 (0.27 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "115.05427": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "139.05424": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06988": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00758": "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06987": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "181.06477": "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "182.07266": "Theoretical m/z 182.072623, Mass diff 0 (0.2 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.0804": "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "193.07596": "Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl", "219.08066": "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O", "255.0573": "Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO"}, "num_peaks": "39", "compound_name": "trans-Permethrin", "retention_time": null, "retention_index": 2701.9, "precursor_mz": 375.05478, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.0386, 89998.0], [79.05428, 24399.0], [89.03861, 144267.0], [90.04646, 28973.0], [91.05429, 419906.0], [92.05766, 39375.0], [93.06997, 44665.0], [95.04922, 32163.0], [108.96074, 24573.0], [109.06482, 34539.0], [115.05427, 152096.0], [116.0576, 22450.0], [119.06042, 31463.0], [127.03095, 532000.0], [128.06209, 151615.0], [129.02797, 244909.0], [130.0314, 21956.0], [139.05424, 44160.0], [141.06988, 69483.0], [152.06203, 105191.0], [153.06985, 358315.0], [154.07767, 143242.0], [155.08548, 264732.0], [156.08887, 42405.0], [163.00758, 318749.0], [165.00462, 200413.0], [165.06987, 357098.0], [166.07333, 54206.0], [167.00165, 36417.0], [168.05696, 389725.0], [169.06036, 90372.0], [181.06477, 171677.0], [182.07266, 120269.0], [183.0804, 2148120.0], [184.08377, 342251.0], [185.08702, 25043.0], [193.07596, 31093.0], [219.08066, 22534.0], [255.0573, 44634.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H26O3", "inchikey": "ZCVAOQKBXKSDMS-UHFFFAOYSA-N", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04641": "Theoretical m/z 78.046398, Mass diff 0 (0.15 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False", "79.05422": "Theoretical m/z 79.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.0855": "Theoretical m/z 83.085524, Mass diff 0 (0.28 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True", "91.05424": "Theoretical m/z 91.054229, Mass diff 0 (0.12 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True", "92.06205": "Theoretical m/z 92.062054, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-4H]+, Rule of HR False", "93.0699": "Theoretical m/z 93.069879, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True", "94.04133": "Theoretical m/z 94.041313, Mass diff 0 (0.18 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085529, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True", "97.1012": "Theoretical m/z 97.101179, Mass diff 0 (0.22 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12+H]+, Rule of HR True", "104.06192": "Theoretical m/z 104.062052, Mass diff 0 (1.27 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-6H]+, Rule of HR False", "105.06988": "Theoretical m/z 105.069877, Mass diff 0 (0.03 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True", "106.07774": "Theoretical m/z 106.077702, Mass diff 0 (0.36 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-4H]+, Rule of HR False", "107.08551": "Theoretical m/z 107.085527, Mass diff 0 (0.16 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True", "108.05694": "Theoretical m/z 108.056967, Mass diff 0 (0.25 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False", "109.10114": "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.04401": "Theoretical m/z 111.044056, Mass diff 0 (0.41 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True", "111.11678": "Theoretical m/z 111.116825, Mass diff 0 (0.4 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True", "116.06206": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "119.08556": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06475": "Theoretical m/z 121.06479, Mass diff 0 (0.33 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.11676": "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.0596": "Theoretical m/z 125.059703, Mass diff 0 (0.83 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True", "128.06195": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "133.06482": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "134.07256": "Theoretical m/z 134.072623, Mass diff 0 (0.47 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-2H]+, Rule of HR False", "135.08032": "Theoretical m/z 135.080448, Mass diff 0 (0.95 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True", "136.08823": "Theoretical m/z 136.088273, Mass diff 0 (0.31 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False", "149.13231": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "153.09084": "Theoretical m/z 153.091001, Mass diff 0 (1.05 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True"}, "num_peaks": "51", "compound_name": "cis-Allethrin", "retention_time": null, "retention_index": 2071.8, "precursor_mz": 285.00964, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03857, 28189.0], [78.04641, 3627.0], [79.05422, 114084.0], [80.05756, 7447.0], [80.91576, 5079.0], [81.06988, 167646.0], [82.07324, 15296.0], [83.0855, 5395.0], [91.05424, 44509.0], [92.06205, 7027.0], [93.0699, 41981.0], [94.04133, 7185.0], [95.08552, 41118.0], [96.08888, 4779.0], [97.1012, 8812.0], [104.06192, 2446.0], [105.06988, 26241.0], [106.07774, 3017.0], [107.08551, 15735.0], [108.05694, 20025.0], [109.10114, 7918.0], [111.04401, 2981.0], [111.11678, 5504.0], [116.06206, 2359.0], [119.08556, 7810.0], [121.06475, 17662.0], [122.06799, 2713.0], [123.11676, 161507.0], [124.12018, 16329.0], [125.0596, 5034.0], [128.06195, 4120.0], [130.07761, 2114.0], [133.06482, 5107.0], [134.07256, 3275.0], [135.08032, 5794.0], [136.08823, 33292.0], [137.09152, 6315.0], [149.13231, 2844.0], [150.04417, 5103.0], [153.09084, 12718.0], [168.11429, 5728.0], [193.04967, 3075.0], [210.01076, 3623.0], [221.08417, 4618.0], [223.06361, 4912.0], [240.09386, 3075.0], [252.98322, 1767.0], [285.00964, 7726.0], [326.96594, 1685.0], [356.06967, 6731.0], [417.03497, 1843.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H26O3", "inchikey": "ZCVAOQKBXKSDMS-UHFFFAOYSA-N", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04639": "Theoretical m/z 78.046398, Mass diff 0 (0.11 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False", "79.05421": "Theoretical m/z 79.054223, Mass diff 0 (0.17 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08545": "Theoretical m/z 83.085524, Mass diff 0 (0.88 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069879, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True", "94.04131": "Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.0855": "Theoretical m/z 95.085529, Mass diff 0 (0.3 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06985": "Theoretical m/z 105.069877, Mass diff 0 (0.25 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True", "107.08549": "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True", "108.05691": "Theoretical m/z 108.056967, Mass diff 0 (0.53 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False", "109.10116": "Theoretical m/z 109.101175, Mass diff 0 (0.13 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.04398": "Theoretical m/z 111.044056, Mass diff 0 (0.68 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True", "111.11684": "Theoretical m/z 111.116825, Mass diff 0 (0.14 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04904": "Theoretical m/z 119.049142, Mass diff 0 (0.86 ppm), SMILES *C1=C(C(=O)CC1*)CC=C, Annotation [C8H10O-3H]+, Rule of HR True", "121.06473": "Theoretical m/z 121.06479, Mass diff 0 (0.5 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.11674": "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.05964": "Theoretical m/z 125.059703, Mass diff 0 (0.51 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True", "133.06473": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.08037": "Theoretical m/z 135.080448, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True", "136.08816": "Theoretical m/z 136.088273, Mass diff 0 (0.83 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False", "139.11165": "Theoretical m/z 139.111738, Mass diff 0 (0.63 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(*)C, Annotation [C9H14O+H]+, Rule of HR True", "153.09082": "Theoretical m/z 153.091001, Mass diff 0 (1.19 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True", "165.06969": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "237.16348": "Theoretical m/z 237.164326, Mass diff 0 (0 ppm), Formula C18H21"}, "num_peaks": "47", "compound_name": "trans-Allethrin", "retention_time": null, "retention_index": 2075.1, "precursor_mz": 301.05789, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03854, 47154.0], [78.04639, 11001.0], [79.05421, 185043.0], [80.05749, 14070.0], [80.91573, 3163.0], [81.06986, 245694.0], [82.0732, 16380.0], [83.08545, 3569.0], [91.05421, 117345.0], [92.05756, 10904.0], [93.06988, 65191.0], [94.04131, 10420.0], [95.0855, 63316.0], [96.08887, 6089.0], [103.05421, 4124.0], [105.06985, 33523.0], [106.07327, 6329.0], [107.08549, 34703.0], [108.05691, 31851.0], [109.10116, 10746.0], [111.04398, 3585.0], [111.11684, 3119.0], [115.05418, 3425.0], [119.04904, 8690.0], [121.06473, 30147.0], [122.10892, 4851.0], [123.11674, 260756.0], [124.12011, 26556.0], [125.05964, 7241.0], [133.06473, 5951.0], [135.08037, 3383.0], [136.08816, 55709.0], [137.09142, 7685.0], [139.11165, 3724.0], [153.09082, 21039.0], [154.0775, 3701.0], [165.06969, 2825.0], [167.05522, 4493.0], [168.11432, 8785.0], [209.01143, 3741.0], [221.08417, 3143.0], [227.02193, 3590.0], [237.16348, 3050.0], [281.05087, 4505.0], [285.00961, 6199.0], [355.06961, 4563.0], [359.02817, 5503.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-NSHGMRRFSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.08553": "Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True", "77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04641": "Theoretical m/z 78.046403, Mass diff 0 (0.09 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05423": "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06203": "Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.0777": "Theoretical m/z 82.077704, Mass diff 0 (0.05 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False", "83.08553": "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.98397": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06205": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06992": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.07774": "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.10124": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "99.11686": "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08553": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04942": "Theoretical m/z 116.049472, Mass diff 0 (0.45 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.0855": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.11676": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "125.01533": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "135.1167": "Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06984": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.10089": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "153.06972": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06033": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "163.00751": "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06975": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.00156": "Theoretical m/z 167.003045, Mass diff 0.001 (0 ppm), Formula C6H9Cl2O", "169.06454": "Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "173.94968": "Theoretical m/z 173.951344, Mass diff 0.001 (0 ppm), Formula C6H2Cl2NO", "174.99385": "Theoretical m/z 174.995067, Mass diff 0.001 (0 ppm), Formula C10H4ClO", "178.0649": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "179.06033": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08066": "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "197.05963": "Theoretical m/z 197.059701, Mass diff 0 (0.36 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "206.05998": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.03224": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "207.10181": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "208.07565": "Theoretical m/z 208.075687, Mass diff 0 (0.18 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "209.08348": "Theoretical m/z 209.083512, Mass diff 0 (0.15 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "221.0843": "Theoretical m/z 221.086381, Mass diff 0.002 (0 ppm), Formula C11H19Cl2", "223.06351": "Theoretical m/z 223.062781, Mass diff 0.001 (3.27 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "225.04283": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "226.04163": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "265.01968": "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O", "281.05102": "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O", "285.00958": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "301.05817": "Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2", "355.06967": "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O"}, "num_peaks": "80", "compound_name": "cis-Cypermethrin_isomer1", "retention_time": null, "retention_index": 2809.3, "precursor_mz": 415.03662, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.08553, 9519.0], [73.0468, 6543.0], [75.02607, 13304.0], [76.03078, 5603.0], [77.03856, 50472.0], [78.04641, 10999.0], [79.05423, 85538.0], [80.06203, 4496.0], [81.0699, 16871.0], [82.0777, 6905.0], [83.08553, 8188.0], [84.98397, 4436.0], [89.03857, 6375.0], [91.05425, 23828.0], [92.06205, 17591.0], [93.06992, 48544.0], [94.07774, 72686.0], [95.08554, 20713.0], [96.08881, 5993.0], [97.10124, 5001.0], [99.11686, 4058.0], [103.05421, 5792.0], [105.06992, 15398.0], [107.08553, 13278.0], [115.05421, 32285.0], [116.04942, 19272.0], [119.0855, 4808.0], [123.11676, 7641.0], [125.01533, 5886.0], [127.03088, 102233.0], [128.062, 22950.0], [129.02791, 11900.0], [135.1167, 7001.0], [140.04935, 5764.0], [141.06984, 35669.0], [142.07774, 5538.0], [145.10089, 7786.0], [147.06545, 12140.0], [151.02405, 6605.0], [152.06197, 36771.0], [153.00331, 6812.0], [153.06972, 33055.0], [155.06033, 4182.0], [163.00751, 51893.0], [164.01082, 5093.0], [165.00455, 23021.0], [165.06975, 6434.0], [167.00156, 7461.0], [169.06454, 26034.0], [170.06796, 4715.0], [172.99597, 39000.0], [173.94968, 5611.0], [174.99385, 20628.0], [178.0649, 12688.0], [179.06033, 5617.0], [180.08066, 33155.0], [181.06467, 392954.0], [182.06804, 43407.0], [192.98001, 5461.0], [194.99583, 4050.0], [197.05963, 14743.0], [198.95419, 3943.0], [206.05998, 27828.0], [207.03224, 23960.0], [207.10181, 17154.0], [208.07565, 23728.0], [209.01155, 12704.0], [209.08348, 70404.0], [210.08675, 12542.0], [214.98561, 4107.0], [221.0843, 5177.0], [223.06351, 6795.0], [225.04283, 4609.0], [226.04163, 5544.0], [265.01968, 5158.0], [266.01938, 4396.0], [281.05102, 7803.0], [285.00958, 40974.0], [301.05817, 4633.0], [355.06967, 4065.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-UHFFFAOYSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "76.03075": "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06206": "Theoretical m/z 80.062054, Mass diff 0 (0.08 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08549": "Theoretical m/z 83.085529, Mass diff 0 (0.47 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.9839": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "88.03084": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03854": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06207": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06989": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.10115": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "103.05426": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.0699": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "108.96059": "Theoretical m/z 108.960636, Mass diff 0 (0.42 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.1012": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "111.11688": "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15", "114.03378": "Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04945": "Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "125.01535": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "127.14812": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "128.06206": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "139.05418": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06978": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06969": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08546": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00752": "Theoretical m/z 163.007587, Mass diff 0 (0.41 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "168.05722": "Theoretical m/z 168.056967, Mass diff 0 (1.5 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "178.07736": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.05977": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08063": "Theoretical m/z 180.08078, Mass diff 0 (-0.83 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06464": "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08025": "Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "184.0881": "Theoretical m/z 184.088273, Mass diff 0 (0.94 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False", "190.06461": "Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3", "197.05956": "Theoretical m/z 197.059701, Mass diff 0 (0.72 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "206.06014": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.03224": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "207.10194": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "208.03134": "Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO", "227.02203": "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3", "265.0199": "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O", "355.06976": "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O"}, "num_peaks": "72", "compound_name": "trans-Cypermethrin_isomer1", "retention_time": null, "retention_index": 2817.3, "precursor_mz": 402.05316, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.04679, 3509.0], [74.01511, 2261.0], [75.02609, 2869.0], [76.03075, 3016.0], [77.03857, 16047.0], [79.05424, 7453.0], [80.06206, 2388.0], [81.06988, 2519.0], [83.08549, 7231.0], [84.9839, 1955.0], [88.03084, 2517.0], [89.03854, 3574.0], [91.05425, 101230.0], [92.06207, 9216.0], [93.06989, 9131.0], [95.08554, 4709.0], [97.10115, 2066.0], [103.05426, 2120.0], [105.0699, 3128.0], [108.96059, 5691.0], [109.1012, 12494.0], [110.95766, 3904.0], [111.11688, 4360.0], [114.03378, 8329.0], [115.05421, 10458.0], [116.04945, 10456.0], [119.08559, 8639.0], [125.01535, 4442.0], [127.03088, 134997.0], [127.14812, 1974.0], [128.06206, 14550.0], [129.02791, 44678.0], [139.05418, 5345.0], [141.06978, 13197.0], [142.07317, 2650.0], [151.024, 6578.0], [152.06195, 34139.0], [153.00328, 2060.0], [153.06969, 19302.0], [154.07759, 3718.0], [155.08546, 1757.0], [163.00752, 74164.0], [164.01102, 4619.0], [165.00453, 45763.0], [167.00159, 8144.0], [167.05534, 8536.0], [168.05722, 8969.0], [169.03461, 12391.0], [171.01372, 3002.0], [178.07736, 1802.0], [179.05977, 1728.0], [180.08063, 25663.0], [181.06464, 155107.0], [182.06812, 22920.0], [183.08025, 2917.0], [184.0881, 1895.0], [190.06461, 1757.0], [197.05956, 5178.0], [206.06014, 12266.0], [207.03224, 2283.0], [207.10194, 5075.0], [208.03134, 6571.0], [209.01152, 2267.0], [209.08368, 31139.0], [210.08688, 4182.0], [227.02203, 19844.0], [241.09155, 2702.0], [251.85982, 2059.0], [265.0199, 4373.0], [266.01984, 2284.0], [299.06152, 3833.0], [355.06976, 2155.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-NSHGMRRFSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.03075": "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.07768": "Theoretical m/z 82.077704, Mass diff 0 (0.29 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False", "88.03082": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06996": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "97.10124": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "108.96067": "Theoretical m/z 108.960636, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.10117": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "111.11683": "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15", "113.03851": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "114.03384": "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.03095": "Theoretical m/z 115.030908, Mass diff 0 (0.37 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True", "116.04947": "Theoretical m/z 116.049472, Mass diff 0 (0.02 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.08545": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.11667": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "131.04927": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "131.08554": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "139.05424": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "153.06978": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0855": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00751": "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "168.05701": "Theoretical m/z 168.056967, Mass diff 0 (0.25 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "178.06509": "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3", "178.96446": "Theoretical m/z 178.96666, Mass diff 0.002 (0 ppm), Formula C6H5Cl2O2", "179.06035": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "180.98021": "Theoretical m/z 180.98231, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O2", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "192.00035": "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16", "196.97522": "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3", "197.05966": "Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "197.97456": "Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO", "198.06744": "Theoretical m/z 198.067526, Mass diff 0 (0.44 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "207.03229": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "207.1019": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "209.08345": "Theoretical m/z 209.083512, Mass diff 0 (0.3 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "222.08366": "Theoretical m/z 222.08163, Mass diff -0.003 (0 ppm), Formula C10H18Cl2N", "223.0634": "Theoretical m/z 223.062781, Mass diff 0.001 (2.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "228.02101": "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO", "248.98839": "Theoretical m/z 248.987395, Mass diff -0.002 (0 ppm), Formula C13H7Cl2O", "250.96756": "Theoretical m/z 250.968853, Mass diff 0.001 (0 ppm), Formula C18Cl", "265.01987": "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O", "281.05106": "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O", "301.05823": "Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2", "302.05862": "Theoretical m/z 302.057855, Mass diff 0.001 (2.53 ppm), SMILES *OC1=CC=CC(=C1)C(C#N)OC(=O)C2C(C=C(*)Cl)C2(C)C, Annotation [C16H16ClNO3-3H]+, Rule of HR True", "341.01758": "Theoretical m/z 341.01361, Mass diff -0.005 (0 ppm), Formula C19H11Cl2O2", "355.06979": "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O", "361.02551": "Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O"}, "num_peaks": "95", "compound_name": "cis-Cypermethrin_isomer2", "retention_time": null, "retention_index": 2831.8, "precursor_mz": 415.03766, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02606, 2479.0], [76.03075, 5060.0], [77.03857, 30262.0], [79.05425, 9764.0], [79.92562, 2559.0], [80.91579, 3733.0], [81.0699, 2274.0], [82.07768, 2193.0], [88.03082, 4924.0], [89.03859, 7018.0], [91.05426, 40841.0], [92.05766, 8519.0], [93.06996, 7515.0], [97.10124, 3178.0], [98.03635, 2416.0], [108.96067, 5015.0], [109.10117, 10180.0], [110.10908, 2219.0], [110.95767, 3711.0], [111.11683, 3690.0], [113.03851, 2012.0], [114.03384, 7723.0], [115.03095, 4045.0], [116.04947, 10707.0], [118.99786, 1934.0], [119.08545, 10171.0], [120.97701, 5015.0], [123.11667, 2746.0], [127.03088, 116149.0], [128.06203, 15531.0], [129.02792, 39836.0], [130.07767, 2397.0], [131.04927, 5666.0], [131.08554, 6570.0], [133.01347, 3152.0], [135.06244, 1804.0], [139.05424, 5494.0], [142.07771, 3623.0], [146.93837, 1912.0], [149.04478, 6348.0], [153.00304, 2845.0], [153.06978, 29359.0], [155.0855, 7731.0], [156.03806, 2969.0], [163.00751, 67781.0], [164.01086, 4341.0], [165.00459, 47240.0], [166.00784, 2732.0], [167.00146, 5586.0], [168.05701, 9867.0], [171.95164, 3433.0], [178.06509, 5988.0], [178.96446, 2215.0], [179.06035, 4485.0], [180.08069, 22605.0], [180.98021, 2986.0], [181.06468, 170043.0], [182.06808, 3574.0], [191.00093, 6119.0], [192.00035, 3319.0], [193.04985, 2668.0], [194.99602, 3895.0], [196.97522, 2164.0], [197.05966, 14805.0], [197.97456, 2704.0], [198.06744, 4705.0], [207.03229, 40969.0], [207.1019, 12659.0], [208.03154, 12792.0], [209.01154, 9948.0], [209.08345, 26375.0], [210.08666, 2158.0], [211.06046, 6684.0], [222.08366, 2552.0], [223.0634, 4123.0], [228.02101, 3223.0], [248.98839, 2886.0], [250.96756, 3242.0], [265.01987, 2606.0], [266.01932, 2399.0], [281.05106, 13683.0], [282.04999, 6076.0], [295.10315, 2243.0], [301.05823, 1745.0], [302.05862, 3225.0], [341.01758, 4932.0], [355.06979, 3015.0], [356.06943, 2705.0], [361.02551, 1956.0], [415.03766, 2093.0], [415.10611, 2925.0], [416.03723, 1940.0], [418.99466, 1995.0], [429.08844, 5174.0], [489.12549, 1773.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-UHFFFAOYSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"70.07774": "Theoretical m/z 70.077698, Mass diff 0 (0.59 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10]+, Rule of HR False", "73.0284": "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2", "74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05423": "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06201": "Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06991": "Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "84.09341": "Theoretical m/z 84.093354, Mass diff 0 (0.67 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False", "87.04411": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06204": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06991": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04135": "Theoretical m/z 94.041313, Mass diff 0 (0.39 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "100.05191": "Theoretical m/z 100.051878, Mass diff 0 (0.32 ppm), SMILES *OC(=O)C(*)C(*)(C)C, Annotation [C5H10O2-2H]+, Rule of HR False", "102.04644": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "104.062": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06989": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07782": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.04913": "Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.96064": "Theoretical m/z 108.960636, Mass diff 0 (0.04 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.10128": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "114.03393": "Theoretical m/z 114.033822, Mass diff 0 (0.94 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04948": "Theoretical m/z 116.049472, Mass diff 0 (0.06 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "117.06986": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.05701": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "121.06468": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "127.03089": "Theoretical m/z 127.030908, Mass diff 0 (0.14 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.06482": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.11687": "Theoretical m/z 135.116821, Mass diff 0 (0.36 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "137.13235": "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17", "139.05421": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06982": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.08553": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.10126": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.06552": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "147.11678": "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15", "149.13258": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "153.06984": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0603": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "155.08553": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "161.13261": "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17", "163.00749": "Theoretical m/z 163.007587, Mass diff 0 (0.6 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "163.05417": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "163.14807": "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19", "165.06973": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "168.0571": "Theoretical m/z 168.056967, Mass diff 0 (0.79 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.06461": "Theoretical m/z 169.064792, Mass diff 0 (1.08 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "173.1324": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.14815": "Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19", "179.08539": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "184.0332": "Theoretical m/z 184.029594, Mass diff -0.004 (0 ppm), Formula C6H12Cl2NO", "184.08801": "Theoretical m/z 184.088273, Mass diff 0 (1.43 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False", "193.97964": "Theoretical m/z 193.979752, Mass diff 0 (0 ppm), Formula C12HClN", "195.99545": "Theoretical m/z 195.995402, Mass diff -0.001 (0 ppm), Formula C12H3ClN", "196.9751": "Theoretical m/z 196.977224, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O3", "197.05962": "Theoretical m/z 197.059701, Mass diff 0 (0.41 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "199.0928": "Theoretical m/z 199.088968, Mass diff -0.004 (0 ppm), Formula C11H16ClO", "201.03603": "Theoretical m/z 201.03404, Mass diff -0.003 (0 ppm), Formula C15H5O", "206.05988": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10191": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "208.03139": "Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO", "209.08369": "Theoretical m/z 209.083512, Mass diff 0 (0.85 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "212.98785": "Theoretical m/z 212.987395, Mass diff -0.001 (0 ppm), Formula C10H7Cl2O", "214.98572": "Theoretical m/z 214.989982, Mass diff 0.004 (0 ppm), Formula C12H4ClO2", "225.04286": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "225.07803": "Theoretical m/z 225.078431, Mass diff 0 (1.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2]+, Rule of HR False", "228.021": "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO", "248.98802": "Theoretical m/z 248.987395, Mass diff -0.001 (0 ppm), Formula C13H7Cl2O", "266.01968": "Theoretical m/z 266.024203, Mass diff 0.004 (0 ppm), Formula C18H4NO2", "266.99912": "Theoretical m/z 267.000153, Mass diff 0 (0 ppm), Formula C19H4Cl", "268.97855": "Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO", "271.02768": "Theoretical m/z 271.02926, Mass diff 0.001 (0 ppm), Formula C13H13Cl2O2", "279.07223": "Theoretical m/z 279.070731, Mass diff -0.002 (0 ppm), Formula C16H17Cl2", "281.05112": "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O", "283.03046": "Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl", "285.00964": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "285.07953": "Theoretical m/z 285.081296, Mass diff 0.001 (0 ppm), Formula C15H19Cl2O", "324.98648": "Theoretical m/z 324.98231, Mass diff -0.005 (0 ppm), Formula C18H7Cl2O2", "326.96594": "Theoretical m/z 326.961574, Mass diff -0.005 (0 ppm), Formula C17H5Cl2O3", "327.03546": "Theoretical m/z 327.034345, Mass diff -0.002 (0 ppm), Formula C19H13Cl2O", "342.99686": "Theoretical m/z 342.992875, Mass diff -0.005 (0 ppm), Formula C18H9Cl2O3", "361.02506": "Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O"}, "num_peaks": "141", "compound_name": "trans-Cypermethrin_isomer2", "retention_time": null, "retention_index": 2841.7, "precursor_mz": 415.03699, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07774, 387.0], [73.0284, 1680.0], [74.01511, 790.0], [75.02606, 2066.0], [76.03075, 830.0], [77.03857, 6113.0], [78.04643, 2696.0], [79.05423, 4449.0], [80.06201, 907.0], [80.91578, 1713.0], [81.06991, 3076.0], [81.92355, 1232.0], [84.09341, 644.0], [87.04411, 2008.0], [89.03859, 1487.0], [91.05426, 28205.0], [92.06204, 2611.0], [93.06991, 3649.0], [94.04135, 3047.0], [95.08554, 4562.0], [96.08891, 1586.0], [100.05191, 378.0], [102.04644, 789.0], [104.062, 1408.0], [105.06989, 4722.0], [106.07782, 885.0], [107.04913, 12008.0], [108.96064, 1208.0], [109.10128, 5701.0], [114.03393, 2279.0], [115.05424, 7598.0], [116.04948, 6013.0], [117.01867, 700.0], [117.06986, 3548.0], [118.07323, 2268.0], [119.08559, 3319.0], [120.05701, 1622.0], [121.06468, 985.0], [126.04633, 954.0], [127.03089, 37317.0], [128.062, 4431.0], [129.02788, 13118.0], [130.07761, 978.0], [131.08556, 1414.0], [133.01355, 810.0], [133.06482, 3957.0], [135.11687, 864.0], [137.0085, 715.0], [137.13235, 1233.0], [138.98779, 429.0], [139.05421, 2414.0], [140.06206, 821.0], [141.06982, 12231.0], [142.07777, 2574.0], [143.08553, 2508.0], [145.10126, 1539.0], [147.06552, 1339.0], [147.11678, 701.0], [149.13258, 730.0], [150.0444, 755.0], [151.02403, 1825.0], [152.06195, 8863.0], [153.06984, 7239.0], [154.07762, 1360.0], [154.98247, 1118.0], [155.0603, 2595.0], [155.08553, 3869.0], [156.09312, 594.0], [157.04588, 15151.0], [161.13261, 771.0], [163.00749, 21020.0], [163.05417, 1652.0], [163.14807, 1346.0], [164.01065, 799.0], [164.94879, 3281.0], [165.00453, 11706.0], [165.06973, 2089.0], [165.16365, 416.0], [167.00172, 2043.0], [168.0571, 4927.0], [169.03462, 9278.0], [169.06461, 9382.0], [171.95175, 1742.0], [173.1324, 479.0], [175.14815, 531.0], [179.08539, 789.0], [180.08069, 6679.0], [181.06468, 35788.0], [182.06798, 5706.0], [184.0332, 3314.0], [184.08801, 3326.0], [191.00099, 1197.0], [192.00058, 453.0], [193.97964, 420.0], [195.99545, 829.0], [196.9751, 3226.0], [197.05962, 5945.0], [198.95433, 3122.0], [199.0928, 6009.0], [201.03603, 450.0], [201.16351, 589.0], [202.07754, 644.0], [206.05988, 6096.0], [207.10191, 1505.0], [208.03139, 1951.0], [209.01154, 747.0], [209.08369, 18868.0], [210.08688, 3123.0], [212.98785, 2222.0], [213.04038, 1102.0], [214.98572, 1209.0], [225.04286, 13505.0], [225.07803, 4373.0], [226.04179, 2950.0], [228.021, 1588.0], [248.98802, 2700.0], [266.01968, 462.0], [266.99912, 1961.0], [267.99829, 1626.0], [268.97855, 2959.0], [271.02768, 687.0], [279.07223, 434.0], [281.05112, 1462.0], [283.03046, 2330.0], [284.02988, 1692.0], [285.00964, 587.0], [285.07953, 1070.0], [286.00906, 475.0], [295.10303, 2431.0], [324.98648, 1980.0], [326.96594, 1368.0], [327.03546, 724.0], [339.03839, 687.0], [342.99686, 985.0], [357.0661, 2511.0], [359.02835, 3686.0], [361.02506, 1599.0], [400.98431, 928.0], [415.03699, 1393.0], [416.10632, 913.0], [491.12134, 551.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-QSFXBCCZSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01516": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04647": "Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "83.08559": "Theoretical m/z 83.085529, Mass diff 0 (0.73 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.98397": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "89.03864": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06998": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.0414": "Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "104.06209": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "107.08559": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.09358": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "108.96073": "Theoretical m/z 108.960636, Mass diff 0 (0.86 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "115.05425": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08551": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.05713": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "125.01531": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "135.0625": "Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F", "139.05424": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "152.06206": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "159.06033": "Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F", "161.13252": "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17", "163.00761": "Theoretical m/z 163.007587, Mass diff 0 (0.14 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "166.07758": "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10", "169.06454": "Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "170.05272": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "171.06052": "Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F", "178.07768": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "183.08054": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "184.0881": "Theoretical m/z 184.089302, Mass diff 0.001 (0 ppm), Formula C10H15ClN", "198.07159": "Theoretical m/z 198.071903, Mass diff 0 (0 ppm), Formula C13H9FN", "199.05534": "Theoretical m/z 199.055368, Mass diff 0 (0.14 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "205.05299": "Theoretical m/z 205.052212, Mass diff 0.001 (3.79 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-4H]+, Rule of HR False", "206.06009": "Theoretical m/z 206.060037, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03238": "Theoretical m/z 207.032629, Mass diff 0 (1.2 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "210.99104": "Theoretical m/z 210.995067, Mass diff 0.003 (0 ppm), Formula C13H4ClO", "215.05035": "Theoretical m/z 215.050287, Mass diff 0 (0.29 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True", "216.05824": "Theoretical m/z 216.058112, Mass diff 0 (0.59 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "223.06384": "Theoretical m/z 223.062781, Mass diff 0.001 (4.75 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "224.05051": "Theoretical m/z 224.051167, Mass diff 0 (0 ppm), Formula C14H7FNO", "226.04163": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.0222": "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO", "227.0398": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO", "285.07965": "Theoretical m/z 285.07956, Mass diff 0 (0.32 ppm), SMILES *C(*)C(=O)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H12FNO3]+, Rule of HR False", "300.06085": "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO"}, "num_peaks": "66", "compound_name": "cis-Cyfluthrin_isomer1", "retention_time": null, "retention_index": 2764.2, "precursor_mz": 401.0545, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01516, 3085.0], [75.02612, 5837.0], [77.03863, 3309.0], [78.04647, 7019.0], [78.91786, 2764.0], [83.08559, 5681.0], [84.98397, 3372.0], [87.04411, 2496.0], [89.03864, 2790.0], [91.05431, 104071.0], [92.05766, 13388.0], [93.06998, 6598.0], [93.9414, 2724.0], [94.0414, 10717.0], [104.06209, 2446.0], [107.04917, 5222.0], [107.08559, 5580.0], [108.09358, 2718.0], [108.96073, 2148.0], [115.05425, 3744.0], [119.08551, 7665.0], [120.05713, 2961.0], [125.01531, 2376.0], [127.03095, 113874.0], [129.02802, 38935.0], [135.0625, 2059.0], [139.05424, 6908.0], [149.04491, 4342.0], [151.02414, 13757.0], [152.06206, 4237.0], [159.06033, 2846.0], [161.13252, 2200.0], [163.00761, 69958.0], [164.01088, 3431.0], [165.00465, 35079.0], [166.07758, 1999.0], [169.03467, 11647.0], [169.06454, 10267.0], [170.05272, 13845.0], [171.06052, 6825.0], [177.05727, 3428.0], [178.07768, 5743.0], [183.08054, 2972.0], [184.0881, 9243.0], [198.07159, 13404.0], [199.05534, 85192.0], [200.05859, 18126.0], [205.05299, 2987.0], [206.06009, 190039.0], [207.03238, 32947.0], [207.06338, 10910.0], [210.99104, 2988.0], [211.06055, 3391.0], [215.05035, 6742.0], [216.05824, 3291.0], [223.06384, 13436.0], [224.05051, 4861.0], [226.04163, 2447.0], [227.0222, 37560.0], [227.0398, 23460.0], [228.07744, 3209.0], [285.07965, 2812.0], [300.06085, 2408.0], [313.11368, 2626.0], [342.99674, 3076.0], [344.97629, 2326.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-ZAAXVRCTSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.08553": "Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True", "75.02609": "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06991": "Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.07772": "Theoretical m/z 82.077704, Mass diff 0 (0.2 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False", "83.08553": "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.98392": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "85.1012": "Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06206": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06994": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08559": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "98.99971": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "105.06991": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04919": "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.96065": "Theoretical m/z 108.960636, Mass diff 0 (0.13 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.0649": "Theoretical m/z 109.06479, Mass diff 0 (1.01 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.06478": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "125.01537": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03091": "Theoretical m/z 127.030908, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "130.06529": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "132.02443": "Theoretical m/z 132.024408, Mass diff 0 (0.17 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True", "133.04472": "Theoretical m/z 133.045353, Mass diff 0 (0 ppm), Formula C9H6F", "134.04019": "Theoretical m/z 134.040058, Mass diff 0 (0.99 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True", "135.06249": "Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F", "139.05418": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "159.06036": "Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F", "163.00754": "Theoretical m/z 163.007587, Mass diff 0 (0.29 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "169.06453": "Theoretical m/z 169.064792, Mass diff 0 (1.55 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "170.05249": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "171.06046": "Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F", "177.05739": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.07767": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.04915": "Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O", "181.06474": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "186.04733": "Theoretical m/z 186.047553, Mass diff 0 (1.2 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False", "187.05502": "Theoretical m/z 187.055378, Mass diff 0 (1.91 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True", "198.07117": "Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2", "199.05527": "Theoretical m/z 199.055368, Mass diff 0 (0.49 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "206.06003": "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03232": "Theoretical m/z 207.032629, Mass diff 0 (1.49 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "210.99075": "Theoretical m/z 210.992875, Mass diff 0.002 (0 ppm), Formula C7H9Cl2O3", "215.05022": "Theoretical m/z 215.050287, Mass diff 0 (0.31 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True", "216.05827": "Theoretical m/z 216.058112, Mass diff 0 (0.73 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "224.05057": "Theoretical m/z 224.047344, Mass diff -0.004 (0 ppm), Formula C14H8O3", "225.04286": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "226.04178": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.02212": "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3", "227.03966": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO", "267.99799": "Theoretical m/z 267.996545, Mass diff -0.002 (0 ppm), Formula C15H4ClFNO", "268.97839": "Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO", "283.03049": "Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl"}, "num_peaks": "77", "compound_name": "trans-Cyfluthrin_isomer1", "retention_time": null, "retention_index": 2779.2, "precursor_mz": 401.05386, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.08553, 5654.0], [75.02609, 9982.0], [77.03858, 23059.0], [79.05425, 13334.0], [81.06991, 6305.0], [82.07772, 2814.0], [83.08553, 4858.0], [84.98392, 3303.0], [85.1012, 8366.0], [89.03859, 2585.0], [91.05428, 148204.0], [92.06206, 12517.0], [93.06994, 12385.0], [94.04137, 3441.0], [95.08559, 9405.0], [98.99971, 2559.0], [105.06991, 5326.0], [107.04919, 4750.0], [108.96065, 8612.0], [109.0649, 18323.0], [110.95779, 7642.0], [115.05418, 2484.0], [119.06031, 13834.0], [120.97719, 3115.0], [121.06478, 8601.0], [125.01537, 7569.0], [127.03091, 192499.0], [128.06203, 24238.0], [129.02795, 61862.0], [130.06529, 3159.0], [132.02443, 10838.0], [133.04472, 14805.0], [134.04019, 4536.0], [135.06249, 2560.0], [139.05418, 9493.0], [151.02405, 19048.0], [153.0034, 5664.0], [159.06036, 14681.0], [163.00754, 103177.0], [164.01076, 6876.0], [165.00456, 64242.0], [166.00794, 3034.0], [167.0016, 11619.0], [167.0553, 7972.0], [169.03462, 11413.0], [169.06453, 11784.0], [170.05249, 25181.0], [171.06046, 10416.0], [172.06799, 2355.0], [177.05739, 9944.0], [178.07767, 2926.0], [179.04915, 16319.0], [181.06474, 3814.0], [186.04733, 4016.0], [187.05502, 6255.0], [198.07117, 17756.0], [199.05527, 155880.0], [200.0585, 19907.0], [206.06003, 234217.0], [207.03232, 29200.0], [207.06331, 36186.0], [209.01152, 2624.0], [210.99075, 4236.0], [211.06047, 4170.0], [215.05022, 16705.0], [216.05827, 4818.0], [224.05057, 6614.0], [225.04286, 2917.0], [226.04178, 39322.0], [227.02212, 35676.0], [227.03966, 30702.0], [228.02115, 7105.0], [228.03928, 6125.0], [229.0015, 2603.0], [267.99799, 3124.0], [268.97839, 5515.0], [283.03049, 5800.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-CVAIRZPRSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.08554": "Theoretical m/z 71.085524, Mass diff 0 (0.23 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True", "74.01513": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "76.03078": "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "83.08554": "Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.0934": "Theoretical m/z 84.093354, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False", "85.10123": "Theoretical m/z 85.101179, Mass diff 0 (0.6 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True", "87.04417": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "89.03864": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05429": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06206": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "103.05426": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06214": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "108.96072": "Theoretical m/z 108.960636, Mass diff 0 (0.77 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "111.11694": "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15", "116.0621": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06992": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06479": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.11684": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "127.03093": "Theoretical m/z 127.030908, Mass diff 0 (0.17 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "127.14804": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "130.03131": "Theoretical m/z 130.029289, Mass diff -0.003 (0 ppm), Formula C8H4NO", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.02457": "Theoretical m/z 132.024408, Mass diff 0 (1.23 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True", "134.03998": "Theoretical m/z 134.040058, Mass diff 0 (0.58 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True", "139.05426": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "147.06558": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "147.11685": "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15", "152.06223": "Theoretical m/z 152.06423, Mass diff 0.001 (0 ppm), Formula C6H12ClFN", "154.0777": "Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN", "163.00755": "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06984": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "170.05261": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "177.05737": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.0778": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08537": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.06454": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "183.08037": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "186.04735": "Theoretical m/z 186.047553, Mass diff 0 (1.09 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False", "196.97519": "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3", "197.97458": "Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO", "206.06004": "Theoretical m/z 206.060037, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03236": "Theoretical m/z 207.032629, Mass diff 0 (1.3 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "208.03149": "Theoretical m/z 208.03293, Mass diff 0.001 (0 ppm), Formula C11H8ClFN", "210.99095": "Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3", "216.05847": "Theoretical m/z 216.058112, Mass diff 0 (1.66 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "223.06377": "Theoretical m/z 223.062781, Mass diff 0.001 (4.43 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "226.04187": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.03975": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO", "228.02124": "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO", "265.02002": "Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2", "285.00973": "Theoretical m/z 285.010717, Mass diff 0 (0 ppm), Formula C19H6ClO", "300.06073": "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO", "301.05826": "Theoretical m/z 301.056224, Mass diff -0.003 (0 ppm), Formula C15H16Cl2FO", "327.03558": "Theoretical m/z 327.034936, Mass diff 0.001 (1.97 ppm), SMILES *C1=CC(=CC=C1F)C(OC(=O)C2C(C=C(Cl)Cl)C2(C)C)C(*)(*)*, Annotation [C16H17Cl2FO2-3H]+, Rule of HR True", "341.01788": "Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO", "344.97607": "Theoretical m/z 344.975475, Mass diff -0.001 (0 ppm), Formula C20H3ClFO3", "357.06616": "Theoretical m/z 357.069375, Mass diff 0.003 (0 ppm), Formula C20H15ClFO3", "360.02817": "Theoretical m/z 360.022759, Mass diff -0.006 (0 ppm), Formula C21H8ClFNO2", "399.00568": "Theoretical m/z 398.999103, Mass diff -0.007 (0 ppm), Formula C21H10Cl2FO3"}, "num_peaks": "89", "compound_name": "cis-Cyfluthrin_isomer2", "retention_time": null, "retention_index": 2787.2, "precursor_mz": 431.08688, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.08554, 5063.0], [74.01513, 2124.0], [76.03078, 3487.0], [77.03859, 18424.0], [80.91579, 1602.0], [81.92351, 1652.0], [83.08554, 3725.0], [84.0934, 2952.0], [85.10123, 7668.0], [86.9859, 2126.0], [87.04417, 1379.0], [89.03864, 3124.0], [91.05429, 45029.0], [92.06206, 9763.0], [103.05426, 3072.0], [104.06214, 2947.0], [108.96072, 4580.0], [110.95758, 2118.0], [111.11694, 2527.0], [116.0621, 1543.0], [117.01865, 2833.0], [117.06992, 6488.0], [121.06479, 5745.0], [123.11684, 3375.0], [127.03093, 2731.0], [127.14804, 1357.0], [130.03131, 2195.0], [131.08556, 3803.0], [132.02457, 7497.0], [133.01355, 6658.0], [134.03998, 2315.0], [137.00851, 1382.0], [139.05426, 5191.0], [147.06558, 2892.0], [147.11685, 1742.0], [150.04443, 1386.0], [152.06223, 3001.0], [154.0777, 3245.0], [159.06029, 9955.0], [163.00755, 53522.0], [165.00459, 5013.0], [165.06984, 1787.0], [166.07327, 2836.0], [170.05261, 6118.0], [171.95178, 1675.0], [172.06805, 1854.0], [177.05737, 6502.0], [178.0778, 1583.0], [179.08537, 3084.0], [181.06454, 3396.0], [183.08037, 2770.0], [186.04735, 4300.0], [191.00098, 3315.0], [192.98027, 2439.0], [194.99582, 2261.0], [196.97519, 4601.0], [197.97458, 1456.0], [206.06004, 135483.0], [207.03236, 33009.0], [207.06332, 12799.0], [208.03149, 2114.0], [209.01161, 8003.0], [209.08153, 1624.0], [210.99095, 1813.0], [216.05847, 2887.0], [223.06377, 2988.0], [226.04187, 19959.0], [227.03975, 18340.0], [228.02124, 6616.0], [228.03891, 3488.0], [229.00153, 3673.0], [230.98062, 4905.0], [239.09496, 3860.0], [265.02002, 2442.0], [281.05118, 5993.0], [282.05121, 1573.0], [285.00973, 4035.0], [300.06073, 3752.0], [301.05826, 4161.0], [327.03558, 2535.0], [341.01788, 4116.0], [344.97607, 4369.0], [357.06616, 1962.0], [360.02817, 2440.0], [399.00568, 1941.0], [400.98483, 2213.0], [429.08865, 2862.0], [431.08688, 3223.0], [549.16266, 1672.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-UHFFFAOYSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"73.04681": "Theoretical m/z 73.045353, Mass diff -0.002 (0 ppm), Formula C4H6F", "74.01512": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0136": "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08554": "Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.09336": "Theoretical m/z 84.093354, Mass diff 0 (0.07 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False", "95.08555": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "101.0598": "Theoretical m/z 101.059708, Mass diff 0 (0.91 ppm), SMILES COC(=O)CC[CH2+], Annotation [C5H9O2]+, Rule of HR True", "103.05432": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.0621": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06994": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07779": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.09348": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "108.96075": "Theoretical m/z 108.960636, Mass diff 0 (1.05 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.06486": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.11674": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "125.0153": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03092": "Theoretical m/z 127.030908, Mass diff 0 (0.09 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "127.14815": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "128.06201": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "132.02441": "Theoretical m/z 132.024408, Mass diff 0 (0.02 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True", "134.04018": "Theoretical m/z 134.040058, Mass diff 0 (0.91 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True", "146.07256": "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O", "149.13246": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "152.06183": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "153.0697": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "154.07764": "Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN", "159.11673": "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15", "163.00755": "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "170.05254": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "171.01373": "Theoretical m/z 171.014359, Mass diff 0 (0 ppm), Formula C6H10Cl2F", "171.11664": "Theoretical m/z 171.117375, Mass diff 0 (0 ppm), Formula C13H15", "178.07754": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.04921": "Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O", "179.96388": "Theoretical m/z 179.965245, Mass diff 0.001 (0 ppm), Formula C8ClFNO", "187.05524": "Theoretical m/z 187.055378, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True", "192.00015": "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16", "194.09624": "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N", "196.97527": "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3", "198.07138": "Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2", "199.05522": "Theoretical m/z 199.055368, Mass diff 0 (0.74 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "202.07812": "Theoretical m/z 202.078843, Mass diff 0.001 (3.58 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO]+, Rule of HR False", "206.06003": "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.0323": "Theoretical m/z 207.032629, Mass diff 0 (1.59 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "210.01073": "Theoretical m/z 210.011052, Mass diff 0 (0 ppm), Formula C13H5ClN", "210.99097": "Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3", "215.05012": "Theoretical m/z 215.050287, Mass diff 0 (0.77 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True", "216.05846": "Theoretical m/z 216.058112, Mass diff 0 (1.61 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "223.06366": "Theoretical m/z 223.062781, Mass diff 0.001 (3.94 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "226.04182": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "237.07901": "Theoretical m/z 237.081296, Mass diff 0.002 (0 ppm), Formula C11H19Cl2O", "254.96245": "Theoretical m/z 254.963767, Mass diff 0.001 (0 ppm), Formula C17ClO", "265.0199": "Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2", "266.99908": "Theoretical m/z 267.000153, Mass diff 0.001 (0 ppm), Formula C19H4Cl", "267.06885": "Theoretical m/z 267.069012, Mass diff 0 (0.61 ppm), SMILES *C(*)C(*)(*)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H14FNO2-4H]+, Rule of HR False", "283.0304": "Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl", "285.00964": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "300.06079": "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO", "301.05817": "Theoretical m/z 301.056224, Mass diff -0.002 (0 ppm), Formula C15H16Cl2FO", "325.9866": "Theoretical m/z 325.987818, Mass diff 0.001 (0 ppm), Formula C22NO3", "341.01749": "Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO", "345.97592": "Theoretical m/z 345.970724, Mass diff -0.006 (0 ppm), Formula C19H2ClFNO3", "355.06976": "Theoretical m/z 355.066788, Mass diff -0.004 (0 ppm), Formula C18H18Cl2FO2", "361.02591": "Theoretical m/z 361.019838, Mass diff -0.007 (0 ppm), Formula C19H12Cl2FO2", "387.00247": "Theoretical m/z 386.999103, Mass diff -0.004 (0 ppm), Formula C20H10Cl2FO3", "415.03635": "Theoretical m/z 415.030403, Mass diff -0.006 (0 ppm), Formula C22H14Cl2FO3"}, "num_peaks": "104", "compound_name": "trans-Cyfluthrin_Isomer2", "retention_time": null, "retention_index": 2793.6, "precursor_mz": 429.08887, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.04681, 4230.0], [74.01512, 2702.0], [77.0386, 9757.0], [79.05425, 4635.0], [79.92564, 2475.0], [81.0136, 1427.0], [81.0699, 3656.0], [81.92364, 2914.0], [83.08554, 4804.0], [84.09336, 1250.0], [88.95087, 1897.0], [95.08555, 4577.0], [101.0598, 1166.0], [103.05432, 2216.0], [104.0621, 3046.0], [105.06994, 3258.0], [106.07779, 3674.0], [107.04917, 2407.0], [108.09348, 1135.0], [108.96075, 2983.0], [115.05428, 3333.0], [118.07777, 4231.0], [121.06486, 1193.0], [123.11674, 1263.0], [125.0153, 2381.0], [127.03092, 51873.0], [127.14815, 1571.0], [128.06201, 10304.0], [129.02791, 28291.0], [132.02441, 2842.0], [133.01335, 7614.0], [134.04018, 1644.0], [138.98791, 1538.0], [141.16376, 1115.0], [146.07256, 1334.0], [149.04483, 6455.0], [149.13246, 1564.0], [151.02409, 10695.0], [152.06183, 2463.0], [153.00333, 4110.0], [153.0697, 3536.0], [154.07764, 1095.0], [159.11673, 2863.0], [163.00755, 28547.0], [164.01092, 2317.0], [165.00456, 21174.0], [165.06981, 3165.0], [166.07317, 1825.0], [167.00177, 4485.0], [169.03462, 7641.0], [170.05254, 11559.0], [171.01373, 1288.0], [171.11664, 1269.0], [178.07754, 2074.0], [179.04921, 4811.0], [179.96388, 1240.0], [187.05524, 4136.0], [191.00102, 3073.0], [192.00015, 1085.0], [192.98019, 3817.0], [193.04991, 4191.0], [194.09624, 2201.0], [196.97527, 1658.0], [198.07138, 9306.0], [199.05522, 40328.0], [200.05827, 10267.0], [202.07812, 1159.0], [206.06003, 107486.0], [207.0323, 22767.0], [207.06334, 11800.0], [209.01161, 6119.0], [210.01073, 1101.0], [210.99097, 3578.0], [212.05951, 3131.0], [213.05737, 1864.0], [215.05012, 8532.0], [216.05846, 2685.0], [223.06366, 4015.0], [226.04182, 17924.0], [228.03877, 2990.0], [230.98067, 1226.0], [237.07901, 1501.0], [254.96245, 1080.0], [265.0199, 3829.0], [266.99908, 2739.0], [267.06885, 1627.0], [283.0304, 4748.0], [284.02933, 3279.0], [285.00964, 2307.0], [295.10342, 2742.0], [300.06079, 2839.0], [301.05817, 5982.0], [325.9866, 2206.0], [341.01749, 2464.0], [345.97592, 2995.0], [355.06976, 1468.0], [358.06632, 2074.0], [361.02591, 3136.0], [369.12228, 1597.0], [387.00247, 1557.0], [415.03635, 1417.0], [415.10678, 2093.0], [429.08887, 2799.0], [475.07336, 1286.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H2Cl6O2", "inchikey": "WCYYQNSQJHPVMG-UHFFFAOYSA-N", "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01478": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.0069": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.9629": "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO", "87.02263": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "94.96787": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "96.98356": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "108.98353": "Theoretical m/z 108.983957, Mass diff 0 (3.91 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "110.96266": "Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO", "112.97836": "Theoretical m/z 112.979417, Mass diff 0.001 (0 ppm), Formula C5H2ClO", "130.94437": "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2", "152.90523": "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3", "158.93932": "Theoretical m/z 158.939905, Mass diff 0.001 (3.68 ppm), SMILES OC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2O-3H]+, Rule of HR True", "164.90524": "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3", "176.90517": "Theoretical m/z 176.906015, Mass diff 0.001 (4.78 ppm), SMILES C1=CC(=C(C(=C1)Cl)Cl)Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True", "178.90213": "Theoretical m/z 178.898886, Mass diff -0.004 (0 ppm), Formula C3H3Cl4", "180.8997": "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O", "182.897": "Theoretical m/z 182.8938, Mass diff -0.004 (0 ppm), Formula C2H3Cl4O", "226.92047": "Theoretical m/z 226.922208, Mass diff 0.001 (0 ppm), Formula C10H2Cl3", "254.91538": "Theoretical m/z 254.917123, Mass diff 0.001 (0 ppm), Formula C11H2Cl3O", "296.85803": "Theoretical m/z 296.859913, Mass diff 0.001 (0 ppm), Formula C10H2Cl5", "300.85217": "Theoretical m/z 300.854828, Mass diff 0.002 (0 ppm), Formula C9H2Cl5O", "324.8526": "Theoretical m/z 324.854828, Mass diff 0.002 (0 ppm), Formula C11H2Cl5O", "328.84668": "Theoretical m/z 328.849743, Mass diff 0.003 (0 ppm), Formula C10H2Cl5O2", "356.84149": "Theoretical m/z 356.836591, Mass diff -0.005 (0 ppm), Formula C12H3Cl6", "387.81625": "Theoretical m/z 387.818055, Mass diff 0.002 (4.65 ppm), SMILES O1C3=CC(=C(C=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl, Annotation [C12H2Cl6O2]+, Rule of HR False"}, "num_peaks": "90", "compound_name": "1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2796.5, "precursor_mz": 389.813293457031, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01478, 89668.0], [83.97583, 57215.0], [84.04407, 61287.0], [85.0069, 79148.0], [85.10082, 81874.0], [86.9629, 93002.0], [87.02263, 90924.0], [94.96787, 72117.0], [95.97564, 50491.0], [96.98356, 189841.0], [98.98054, 57441.0], [107.97566, 67217.0], [108.98353, 103672.0], [110.96266, 102282.0], [112.97836, 130142.0], [117.93658, 138533.0], [119.93368, 118942.0], [129.93658, 105192.0], [130.94437, 230812.0], [131.94292, 369573.0], [132.94136, 141949.0], [141.93649, 252542.0], [143.93344, 192080.0], [152.90523, 78503.0], [154.90216, 90233.0], [158.93932, 91899.0], [159.93765, 106213.0], [162.42618, 93510.0], [163.42454, 158684.0], [164.4232, 100238.0], [164.90524, 118019.0], [166.90224, 130731.0], [176.90517, 54183.0], [178.90213, 59835.0], [180.8997, 64014.0], [182.897, 58406.0], [191.95181, 212255.0], [193.90781, 366167.0], [193.94888, 148605.0], [194.90631, 426773.0], [195.40808, 55591.0], [195.90485, 368299.0], [196.90337, 143223.0], [207.03134, 98706.0], [226.92047, 142530.0], [227.90945, 72832.0], [228.91762, 133160.0], [254.91538, 134552.0], [256.91248, 145751.0], [261.88931, 927194.0], [262.8923, 100961.0], [263.88635, 1183622.0], [264.88962, 127304.0], [265.88342, 555330.0], [266.88648, 64829.0], [267.88052, 119257.0], [289.88437, 80500.0], [291.8812, 99904.0], [296.85803, 159636.0], [298.85492, 257882.0], [300.85217, 154769.0], [317.87851, 104957.0], [319.87567, 133844.0], [321.8912, 72690.0], [324.8526, 1262208.0], [325.85599, 153923.0], [326.84967, 2054361.0], [327.85297, 237626.0], [328.84668, 1287025.0], [329.85025, 155594.0], [330.84366, 418624.0], [332.84097, 62282.0], [352.84738, 398300.0], [353.85516, 72636.0], [354.84448, 631215.0], [355.85208, 124021.0], [356.84149, 422482.0], [357.84967, 84097.0], [358.83838, 136644.0], [387.81625, 2650596.0], [388.81967, 342415.0], [389.81326, 5015280.0], [390.81659, 636734.0], [391.81024, 4034112.0], [392.81351, 528415.0], [393.80704, 1693016.0], [394.81049, 227318.0], [395.80405, 390456.0], [396.80746, 50570.0], [397.80087, 52807.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12HCl7O2", "inchikey": "WCLNVRQZUKYVAI-UHFFFAOYSA-N", "smiles": "C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"86.96284": "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO", "94.96786": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "110.96266": "Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO", "118.9445": "Theoretical m/z 118.94553, Mass diff 0 (0 ppm), Formula C4HCl2", "130.94429": "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2", "142.94429": "Theoretical m/z 142.944986, Mass diff 0.001 (4.87 ppm), SMILES C1=CC=C(C(=C1)Cl)Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "146.93893": "Theoretical m/z 146.940445, Mass diff 0.001 (0 ppm), Formula C5HCl2O", "152.90524": "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3", "164.90527": "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3", "180.89972": "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O", "260.88162": "Theoretical m/z 260.883236, Mass diff 0.001 (0 ppm), Formula C10HCl4", "264.87558": "Theoretical m/z 264.87815, Mass diff 0.002 (0 ppm), Formula C9HCl4O", "288.87625": "Theoretical m/z 288.87815, Mass diff 0.001 (0 ppm), Formula C11HCl4O", "292.8703": "Theoretical m/z 292.873065, Mass diff 0.002 (0 ppm), Formula C10HCl4O2", "330.81897": "Theoretical m/z 330.820941, Mass diff 0.001 (0 ppm), Formula C10HCl6", "334.81317": "Theoretical m/z 334.815856, Mass diff 0.002 (0 ppm), Formula C9HCl6O", "358.81348": "Theoretical m/z 358.815856, Mass diff 0.002 (0 ppm), Formula C11HCl6O", "362.80759": "Theoretical m/z 362.81077, Mass diff 0.003 (0 ppm), Formula C10HCl6O2", "390.80246": "Theoretical m/z 390.797619, Mass diff -0.005 (0 ppm), Formula C12H2Cl7", "421.77728": "Theoretical m/z 421.779084, Mass diff 0.002 (4.28 ppm), SMILES O1C3=CC(=C(C(=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl)Cl, Annotation [C12HCl7O2]+, Rule of HR False"}, "num_peaks": "112", "compound_name": "1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2956.7, "precursor_mz": 425.771240234375, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07742, 55811.0], [83.97584, 124375.0], [84.09301, 63580.0], [85.1008, 44180.0], [86.96284, 89725.0], [94.96786, 112366.0], [95.97572, 124441.0], [96.99341, 54076.0], [107.97562, 255652.0], [109.97269, 74748.0], [110.96266, 76834.0], [112.95611, 46242.0], [117.93664, 177057.0], [118.9445, 93770.0], [119.9336, 120800.0], [120.94147, 64975.0], [129.9366, 113390.0], [130.94429, 136394.0], [131.43893, 45910.0], [131.93356, 81863.0], [132.94145, 98595.0], [141.93649, 326110.0], [142.94429, 121606.0], [143.93353, 207083.0], [144.94148, 68912.0], [146.93893, 50308.0], [147.92473, 178266.0], [148.92325, 361165.0], [149.92183, 178166.0], [150.92041, 57772.0], [152.90524, 99486.0], [154.90221, 105846.0], [155.97501, 73447.0], [164.90527, 102741.0], [166.90224, 99132.0], [175.91954, 62617.0], [176.91806, 187085.0], [177.91649, 78704.0], [178.90205, 89972.0], [178.96372, 100207.0], [179.40636, 83250.0], [180.40497, 172769.0], [180.89972, 91042.0], [181.4035, 141674.0], [182.40202, 65541.0], [182.89693, 55144.0], [189.87094, 43454.0], [192.97932, 44894.0], [207.03137, 179836.0], [210.88806, 211692.0], [211.88673, 511796.0], [212.38829, 61729.0], [212.88522, 451317.0], [213.38704, 59068.0], [213.88376, 292831.0], [214.8824, 81431.0], [225.91263, 283898.0], [227.90978, 255517.0], [229.90692, 83931.0], [260.88162, 139351.0], [261.87067, 47021.0], [262.87857, 158807.0], [264.87558, 90913.0], [288.87625, 138480.0], [290.87338, 178437.0], [292.8703, 87079.0], [295.85001, 696813.0], [296.85355, 75529.0], [297.84705, 1126608.0], [298.85007, 133044.0], [299.84409, 755166.0], [300.84735, 68388.0], [301.84116, 234051.0], [323.84454, 63969.0], [325.84186, 123180.0], [326.8501, 77797.0], [327.8392, 77567.0], [330.81897, 134742.0], [332.81604, 222983.0], [334.81317, 195193.0], [336.80984, 78154.0], [351.84003, 90448.0], [353.83649, 162852.0], [355.8342, 106276.0], [358.81348, 924261.0], [359.8169, 111888.0], [360.81058, 1761950.0], [361.81375, 198494.0], [362.80759, 1409802.0], [363.81067, 159081.0], [364.80456, 630755.0], [365.80817, 68402.0], [366.80151, 139753.0], [386.80829, 208596.0], [387.81595, 107118.0], [388.80539, 412518.0], [389.81335, 180327.0], [390.80246, 338341.0], [391.80994, 151320.0], [392.79974, 152128.0], [393.80707, 67545.0], [421.77728, 1936122.0], [422.78058, 252312.0], [423.77426, 4311631.0], [424.77759, 568034.0], [425.77124, 4126381.0], [426.77435, 534219.0], [427.76782, 2193466.0], [428.77124, 284870.0], [429.7648, 701857.0], [430.76816, 99014.0], [431.76166, 130159.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H12O", "inchikey": "ZFMSMUAANRJZFM-UHFFFAOYSA-N", "smiles": "COC1=CC=C(C=C1)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01513": "Theoretical m/z 74.015103, Mass diff 0 (0.37 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "76.03078": "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04646": "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "89.03861": "Theoretical m/z 89.038575, Mass diff 0 (0.39 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04645": "Theoretical m/z 90.046401, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05427": "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "102.04646": "Theoretical m/z 102.046398, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False", "103.05427": "Theoretical m/z 103.054223, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-H]+, Rule of HR True", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05426": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06207": "Theoretical m/z 116.062048, Mass diff 0 (0.19 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-2H]+, Rule of HR False", "117.06987": "Theoretical m/z 117.069873, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-H]+, Rule of HR True", "119.08556": "Theoretical m/z 119.085524, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10+H]+, Rule of HR True", "121.06479": "Theoretical m/z 121.064792, Mass diff 0 (0.02 ppm), SMILES *CC1=CC=C(OC)C=C1, Annotation [C8H10O-H]+, Rule of HR True", "131.04919": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "132.05699": "Theoretical m/z 132.056967, Mass diff 0 (0.17 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-2H]+, Rule of HR False", "133.06482": "Theoretical m/z 133.064792, Mass diff 0 (0.21 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-H]+, Rule of HR True", "147.08041": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "148.08815": "Theoretical m/z 148.088273, Mass diff 0 (0.83 ppm), SMILES O(C1=CC=C(C=C1)CC=C)C, Annotation [C10H12O]+, Rule of HR False"}, "num_peaks": "29", "compound_name": "Estragole", "retention_time": null, "retention_index": 1202.2, "precursor_mz": 148.08815, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01513, 433532.0], [76.03078, 483924.0], [77.0386, 8365457.0], [78.04646, 4692553.0], [79.04168, 3352284.0], [89.03861, 2459164.0], [90.04645, 560604.0], [91.05427, 18015294.0], [92.05762, 1599755.0], [102.04646, 1172900.0], [103.05427, 6749555.0], [104.06206, 1355521.0], [105.06993, 9782420.0], [106.07327, 970145.0], [107.04917, 615623.0], [115.05426, 16783564.0], [116.06207, 5539473.0], [117.06987, 19592694.0], [118.07322, 2317303.0], [119.08556, 2206892.0], [121.06479, 12931898.0], [122.06815, 995290.0], [131.04919, 2400102.0], [132.05699, 1659959.0], [133.06482, 5294918.0], [134.06818, 536167.0], [147.08041, 34163156.0], [148.08815, 30406186.0], [149.09154, 3059958.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O2", "inchikey": "SESFRYSPDFLNCH-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04644": "Theoretical m/z 90.046401, Mass diff 0 (0.44 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False", "91.05422": "Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "95.04915": "Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03348": "Theoretical m/z 105.033489, Mass diff 0 (0.08 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "107.04908": "Theoretical m/z 107.049141, Mass diff 0 (-0.57 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "165.06976": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "166.07762": "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10", "167.08539": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "193.06464": "Theoretical m/z 193.06534, Mass diff 0 (0 ppm), Formula C14H9O", "194.07245": "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O", "212.08305": "Theoretical m/z 212.083176, Mass diff 0 (0.6 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2, Annotation [C14H12O2]+, Rule of HR False"}, "num_peaks": "20", "compound_name": "Benzyl benzoate", "retention_time": null, "retention_index": 1776.6, "precursor_mz": 212.08305, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03856, 10000285.0], [78.04195, 938126.0], [79.04164, 2090052.0], [89.03857, 2938165.0], [90.04644, 1635453.0], [91.05422, 16525084.0], [92.05756, 922203.0], [95.04915, 419370.0], [105.03348, 32539244.0], [106.0368, 2441540.0], [107.04908, 758367.0], [152.06194, 609541.0], [165.06976, 1762550.0], [166.07762, 724468.0], [167.08539, 6933510.0], [168.08878, 1500957.0], [193.06464, 407508.0], [194.07245, 13609259.0], [195.07578, 1930031.0], [212.08305, 2081700.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H14O2", "inchikey": "NGHOLYJTSCBCGC-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03078": "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04647": "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "95.04915": "Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "102.04642": "Theoretical m/z 102.046401, Mass diff 0 (0.19 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False", "103.05421": "Theoretical m/z 103.054226, Mass diff 0 (0.15 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True", "104.06203": "Theoretical m/z 104.062051, Mass diff 0 (0.2 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False", "105.0335": "Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O", "107.04915": "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06204": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "131.04913": "Theoretical m/z 131.049137, Mass diff 0 (0.05 ppm), SMILES *C(=O)C=CC=1C=CC=CC1, Annotation [C9H8O-H]+, Rule of HR True", "147.04399": "Theoretical m/z 147.044056, Mass diff 0 (0.45 ppm), SMILES *OC(=O)C=CC=1C=CC=CC1, Annotation [C9H8O2-H]+, Rule of HR True", "160.05183": "Theoretical m/z 160.051886, Mass diff 0 (0.35 ppm), SMILES *COC(=O)C=CC=1C=CC=CC1, Annotation [C10H10O2-2H]+, Rule of HR False", "165.06979": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "178.07758": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08543": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "191.0854": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "193.10103": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "203.08542": "Theoretical m/z 203.086075, Mass diff 0 (0 ppm), Formula C16H11", "219.08034": "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O", "238.0988": "Theoretical m/z 238.098832, Mass diff 0 (0.13 ppm), SMILES O=C(OCC=1C=CC=CC1)C=CC=2C=CC=CC2, Annotation [C16H14O2]+, Rule of HR False"}, "num_peaks": "36", "compound_name": "Benzyl cinnamate", "retention_time": null, "retention_index": 2110.2, "precursor_mz": 238.0988, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.0151, 147036.0], [75.02296, 167708.0], [76.03078, 297841.0], [77.03857, 2943062.0], [78.04642, 562842.0], [79.04166, 827043.0], [89.03859, 983624.0], [90.04647, 350018.0], [91.05424, 10131678.0], [92.05758, 839010.0], [95.04915, 431995.0], [102.04642, 1041195.0], [103.05421, 6881438.0], [104.06203, 1560308.0], [105.0335, 515675.0], [107.04915, 170712.0], [115.05421, 4029798.0], [116.06204, 904284.0], [131.04913, 9143830.0], [132.05247, 997663.0], [147.04399, 743450.0], [160.05183, 169554.0], [165.06979, 356040.0], [178.07758, 2609704.0], [179.08543, 931411.0], [180.08878, 119307.0], [191.0854, 1697811.0], [192.09318, 11527729.0], [193.09659, 1621159.0], [193.10103, 6871272.0], [194.10431, 950942.0], [203.08542, 140059.0], [219.08034, 688993.0], [220.08832, 759191.0], [221.09137, 139322.0], [238.0988, 312402.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O3", "inchikey": "ZCTQGTTXIYCGGC-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "121.02838": "Theoretical m/z 121.028408, Mass diff 0 (0.23 ppm), SMILES *C(=O)C=1C=CC=CC1O, Annotation [C7H6O2-H]+, Rule of HR True", "210.06744": "Theoretical m/z 210.067526, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1C(=O)OCC=2C=CC=CC2, Annotation [C14H12O2-2H]+, Rule of HR False", "228.07799": "Theoretical m/z 228.078095, Mass diff 0 (0.46 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2O, Annotation [C14H12O3]+, Rule of HR False"}, "num_peaks": "8", "compound_name": "Benzyl salicylate", "retention_time": null, "retention_index": 1882.4, "precursor_mz": 228.07799, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03857, 431016.0], [79.04166, 501621.0], [89.03862, 913237.0], [91.05424, 42685428.0], [92.0575, 3918150.0], [121.02838, 991416.0], [210.06744, 947880.0], [228.07799, 1116280.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H16O", "inchikey": "DSSYKIVIOFKYAU-UHFFFAOYSA-N", "smiles": "CC1(C2CCC1(C(=O)C2)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.0386": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "80.06204": "Theoretical m/z 80.062052, Mass diff 0 (0.15 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-6H]+, Rule of HR False", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08552": "Theoretical m/z 83.085527, Mass diff 0 (0.08 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085527, Mass diff 0 (0.07 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06988": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08556": "Theoretical m/z 107.085525, Mass diff 0 (0.33 ppm), SMILES *CC1CCC(*)(*)C1(C)C, Annotation [C8H16-5H]+, Rule of HR True", "108.09333": "Theoretical m/z 108.09335, Mass diff 0 (0.18 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10117": "Theoretical m/z 109.101175, Mass diff 0 (0.04 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True", "137.09607": "Theoretical m/z 137.096088, Mass diff 0 (0.13 ppm), SMILES *C12C(=O)CC(CC1)C2(C)C, Annotation [C9H14O-H]+, Rule of HR True", "152.11949": "Theoretical m/z 152.119569, Mass diff 0 (0.52 ppm), SMILES O=C1CC2CCC1(C)C2(C)C, Annotation [C10H16O]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Camphor", "retention_time": null, "retention_index": 1156.5, "precursor_mz": 152.11949, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.0386, 1926555.0], [78.03387, 466982.0], [79.04166, 5408103.0], [80.06204, 3028398.0], [81.06988, 15651765.0], [82.07323, 1458468.0], [83.08552, 1332498.0], [91.05426, 3096632.0], [92.05765, 318273.0], [93.06992, 9042472.0], [94.07329, 766166.0], [95.08552, 31268822.0], [96.08886, 2387253.0], [105.06988, 323777.0], [107.08556, 350302.0], [108.09333, 14261850.0], [109.10117, 6993814.0], [110.10899, 1180636.0], [137.09607, 1382040.0], [152.11949, 2934847.0], [153.12285, 328381.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H18O", "inchikey": "WEEGYLXZBRQIMU-UHFFFAOYSA-N", "smiles": "CC1(C2CCC(O1)(CC2)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.04917": "Theoretical m/z 71.04969, Mass diff 0 (0 ppm), Formula C4H7O", "77.03862": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08554": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "84.09339": "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06207": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06993": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-3H]+, Rule of HR True", "96.09336": "Theoretical m/z 96.093352, Mass diff 0 (0.09 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-2H]+, Rule of HR False", "97.06484": "Theoretical m/z 97.064789, Mass diff 0 (0.53 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07774": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.08556": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.09336": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "110.07263": "Theoretical m/z 110.072613, Mass diff 0 (0.15 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-4H]+, Rule of HR False", "111.08046": "Theoretical m/z 111.080438, Mass diff 0 (0.2 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-3H]+, Rule of HR True", "121.10119": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "125.09611": "Theoretical m/z 125.096094, Mass diff 0 (0.13 ppm), SMILES *C1CCC(*)(OC1(C)C)C, Annotation [C8H16O-3H]+, Rule of HR True", "139.11172": "Theoretical m/z 139.111744, Mass diff 0 (0.17 ppm), SMILES *C1(OC2(C)CCC1CC2)C, Annotation [C9H16O-H]+, Rule of HR True", "154.13515": "Theoretical m/z 154.135212, Mass diff 0 (0.4 ppm), SMILES *C(OC1(C)CC[CH]CC1)(C)C, Annotation [C10H19O-H]+, Rule of HR True"}, "num_peaks": "33", "compound_name": "Eucalyptol", "retention_time": null, "retention_index": 1037.8, "precursor_mz": 154.13515, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07324, 365567.0], [71.04917, 1280764.0], [77.03862, 1679679.0], [79.04168, 5654658.0], [80.04501, 735426.0], [81.0699, 8028437.0], [82.07326, 383786.0], [83.08554, 1555164.0], [84.09339, 3649017.0], [91.05428, 2422047.0], [92.06207, 452486.0], [93.06993, 14282294.0], [94.07328, 1776853.0], [95.08556, 2588909.0], [96.09336, 2115295.0], [97.06484, 181761.0], [105.06992, 293375.0], [106.07774, 213256.0], [107.08556, 1504362.0], [108.09336, 4438212.0], [109.09676, 621510.0], [110.07263, 259139.0], [111.08046, 5753359.0], [112.08381, 354631.0], [121.10119, 1493782.0], [125.09611, 4671456.0], [126.09946, 437970.0], [136.1247, 1488295.0], [137.12805, 154333.0], [139.11172, 11739227.0], [140.11508, 1226432.0], [154.13515, 1779026.0], [155.13838, 186376.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H6O2", "inchikey": "ZYGHJZDHTFUPRJ-UHFFFAOYSA-N", "smiles": "C1=CC=C2C(=C1)C=CC(=O)O2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01514": "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C=1C=CC=CC1*, Annotation [C6H6-4H]+, Rule of HR False", "86.01514": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "89.0386": "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-3H]+, Rule of HR True", "90.04643": "Theoretical m/z 90.046401, Mass diff 0 (0.33 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-2H]+, Rule of HR False", "92.0257": "Theoretical m/z 92.025664, Mass diff 0 (0.39 ppm), SMILES *OC=1C=CC=CC1*, Annotation [C6H6O-2H]+, Rule of HR False", "118.04131": "Theoretical m/z 118.041319, Mass diff 0 (0.08 ppm), SMILES *OC=1C=CC=CC1C=C*, Annotation [C8H8O-2H]+, Rule of HR False", "146.03621": "Theoretical m/z 146.036225, Mass diff 0 (0.1 ppm), SMILES O=C1OC=2C=CC=CC2C=C1, Annotation [C9H6O2]+, Rule of HR False"}, "num_peaks": "10", "compound_name": "Coumarin", "retention_time": null, "retention_index": 1446.8, "precursor_mz": 146.03621, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01514, 418610.0], [86.01514, 465083.0], [89.0386, 15246661.0], [90.04643, 10795154.0], [91.0498, 770538.0], [92.0257, 437894.0], [118.04131, 31307230.0], [119.04467, 2651082.0], [146.03621, 18322200.0], [147.03954, 1831139.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H16", "inchikey": "XMGQYMWWDOXHJM-UHFFFAOYSA-N", "smiles": "CC1=CCC(CC1)C(=C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03864": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.0543": "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-5H]+, Rule of HR True", "92.06211": "Theoretical m/z 92.062054, Mass diff 0 (0.61 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-4H]+, Rule of HR False", "93.06995": "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-3H]+, Rule of HR True", "94.07774": "Theoretical m/z 94.077704, Mass diff 0 (0.38 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-2H]+, Rule of HR False", "95.08557": "Theoretical m/z 95.085529, Mass diff 0 (0.43 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-H]+, Rule of HR True", "103.0543": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06997": "Theoretical m/z 105.069879, Mass diff 0 (0.87 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-3H]+, Rule of HR True", "106.07778": "Theoretical m/z 106.077704, Mass diff 0 (0.72 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-2H]+, Rule of HR False", "107.08558": "Theoretical m/z 107.085529, Mass diff 0 (0.48 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-H]+, Rule of HR True", "108.09338": "Theoretical m/z 108.093354, Mass diff 0 (0.24 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12]+, Rule of HR False", "115.05427": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10121": "Theoretical m/z 121.101177, Mass diff 0 (0.27 ppm), SMILES *C1=CCC(C(=C)C)CC1, Annotation [C9H14-H]+, Rule of HR True", "136.1247": "Theoretical m/z 136.12465, Mass diff 0 (0.37 ppm), SMILES C=C(C)C1CC=C(C)CC1, Annotation [C10H16]+, Rule of HR False"}, "num_peaks": "24", "compound_name": "Limonene", "retention_time": null, "retention_index": 1032.9, "precursor_mz": 136.1247, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03864, 8246790.0], [78.03393, 1764476.0], [79.0417, 18816324.0], [80.04501, 3673388.0], [81.06992, 2135769.0], [83.04918, 311014.0], [89.03862, 295801.0], [91.0543, 17995308.0], [92.06211, 10077935.0], [93.06995, 25567012.0], [94.07774, 13565374.0], [95.08557, 3666852.0], [97.06487, 2255899.0], [103.0543, 713222.0], [105.06997, 3084284.0], [106.07778, 541803.0], [107.08558, 5924092.0], [108.09338, 1115256.0], [111.0805, 678866.0], [115.05427, 507842.0], [119.08559, 537875.0], [121.10121, 6260196.0], [122.10454, 589702.0], [136.1247, 710005.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "JRJBVWJSTHECJK-LUAWRHEFSA-N", "smiles": "CC1=CCCC(C1/C=C(/C)\\C(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05421": "Theoretical m/z 79.054229, Mass diff 0 (0.24 ppm), SMILES *CCC=C(C)C(*)*, Annotation [C6H12-5H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-5H]+, Rule of HR True", "93.06989": "Theoretical m/z 93.069879, Mass diff 0 (0.12 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-3H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "103.0542": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06989": "Theoretical m/z 105.069877, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(=CC*)C)C, Annotation [C8H14-5H]+, Rule of HR True", "106.0777": "Theoretical m/z 106.077702, Mass diff 0 (0.02 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-4H]+, Rule of HR False", "107.08549": "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-3H]+, Rule of HR True", "109.06477": "Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=CC(*)C(*)(*)C)C(=O)C, Annotation [C7H12O-3H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06982": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.0855": "Theoretical m/z 119.085525, Mass diff 0 (0.21 ppm), SMILES *C(=CC(*)C(=CCC*)C)C, Annotation [C9H16-5H]+, Rule of HR True", "121.10114": "Theoretical m/z 121.101175, Mass diff 0 (0.29 ppm), SMILES *C1=CCCC(C)(C)C1C(*)*, Annotation [C9H16-3H]+, Rule of HR True", "122.07256": "Theoretical m/z 122.072613, Mass diff 0 (0.43 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-4H]+, Rule of HR False", "123.08036": "Theoretical m/z 123.080438, Mass diff 0 (0.63 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-3H]+, Rule of HR True", "131.08553": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.10115": "Theoretical m/z 133.10118, Mass diff 0 (0.23 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-5H]+, Rule of HR True", "134.10899": "Theoretical m/z 134.109005, Mass diff 0 (0.11 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-4H]+, Rule of HR False", "135.08035": "Theoretical m/z 135.080438, Mass diff 0 (0.65 ppm), SMILES *C=C(C)C(*)C=C(C(=O)C)C, Annotation [C9H14O-3H]+, Rule of HR True", "145.10101": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "149.09598": "Theoretical m/z 149.096094, Mass diff 0 (0.76 ppm), SMILES *CC=C(C)C(*)C=C(C(=O)C)C, Annotation [C10H16O-3H]+, Rule of HR True", "163.14796": "Theoretical m/z 163.148121, Mass diff 0 (0.98 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C, Annotation [C12H20-H]+, Rule of HR True", "191.14285": "Theoretical m/z 191.143039, Mass diff 0 (0.99 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True", "206.1664": "Theoretical m/z 206.16652, Mass diff 0 (0.58 ppm), SMILES O=C(C(=CC1C(=CCCC1(C)C)C)C)C, Annotation [C14H22O]+, Rule of HR False"}, "num_peaks": "32", "compound_name": "Isomethyl-alpha-ionone", "retention_time": null, "retention_index": 1479.9, "precursor_mz": 206.1664, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03857, 3850046.0], [78.03384, 729946.0], [79.05421, 8470674.0], [81.06988, 868735.0], [91.05421, 19043572.0], [92.05756, 1536483.0], [93.06989, 3205402.0], [95.04913, 1839285.0], [103.0542, 810065.0], [105.06989, 8443182.0], [106.0777, 2014082.0], [107.08549, 30161004.0], [108.08884, 2350779.0], [109.06477, 2749734.0], [115.05418, 1704676.0], [117.06982, 1817285.0], [119.0855, 1911833.0], [121.10114, 1447780.0], [122.07256, 721029.0], [123.08036, 8940262.0], [131.08553, 618276.0], [133.10115, 785071.0], [134.10899, 906243.0], [135.08035, 59527064.0], [136.08371, 4431570.0], [145.10101, 598275.0], [149.09598, 2037649.0], [150.10378, 11015068.0], [151.10713, 1217273.0], [163.14796, 1078953.0], [191.14285, 5548008.0], [206.1664, 989715.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "NSSHGPBKKVJJMM-PKNBQFBNSA-N", "smiles": "CC1=C(C(CCC1)(C)C)/C=C(\\C)/C(=O)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03864": "Theoretical m/z 77.038573, Mass diff 0 (0.87 ppm), SMILES *C(C=C(*)C)=C(*)C, Annotation [C6H10-5H]+, Rule of HR True", "91.0543": "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-5H]+, Rule of HR True", "93.06995": "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-3H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085529, Mass diff 0 (0.33 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-H]+, Rule of HR True", "105.06995": "Theoretical m/z 105.069877, Mass diff 0 (0.7 ppm), SMILES *C(C=C(*)C)=C(C)CC*, Annotation [C8H14-5H]+, Rule of HR True", "107.08557": "Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C1=C(*)C(C)(C)CCC1, Annotation [C8H14-3H]+, Rule of HR True", "109.06485": "Theoretical m/z 109.064792, Mass diff 0 (0.53 ppm), SMILES *C(C=C(*)C(=O)C)=C(*)C, Annotation [C7H10O-H]+, Rule of HR True", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06991": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08557": "Theoretical m/z 119.085525, Mass diff 0 (0.38 ppm), SMILES *C(C=C(*)C)=C(C)CCC*, Annotation [C9H16-5H]+, Rule of HR True", "121.06481": "Theoretical m/z 121.06479, Mass diff 0 (0.16 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.08044": "Theoretical m/z 123.08044, Mass diff 0 (0 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-H]+, Rule of HR True", "131.0856": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.10123": "Theoretical m/z 133.10118, Mass diff 0 (0.37 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C, Annotation [C10H18-5H]+, Rule of HR True", "135.08048": "Theoretical m/z 135.080438, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-3H]+, Rule of HR True", "136.08829": "Theoretical m/z 136.088263, Mass diff 0 (0.2 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-2H]+, Rule of HR False", "137.09613": "Theoretical m/z 137.096088, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-H]+, Rule of HR True", "145.10117": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.11678": "Theoretical m/z 147.11683, Mass diff 0 (0.34 ppm), SMILES *C(*)=CC1=C(C)CCCC1(C)C, Annotation [C11H18-3H]+, Rule of HR True", "149.09608": "Theoretical m/z 149.096094, Mass diff 0 (0.09 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CC*, Annotation [C10H16O-3H]+, Rule of HR True", "161.0961": "Theoretical m/z 161.096099, Mass diff 0 (0.01 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C(=O)C, Annotation [C11H18O-5H]+, Rule of HR True", "163.11172": "Theoretical m/z 163.111749, Mass diff 0 (0.18 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CCC*, Annotation [C11H18O-3H]+, Rule of HR True", "173.1324": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.11171": "Theoretical m/z 175.111749, Mass diff 0 (0.22 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-3H]+, Rule of HR True", "176.11955": "Theoretical m/z 176.119574, Mass diff 0 (0.14 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-2H]+, Rule of HR False", "191.14296": "Theoretical m/z 191.143039, Mass diff 0 (0.42 ppm), SMILES *C(=CC1=C(C)CCCC1(C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True"}, "num_peaks": "31", "compound_name": "delta-Iraldeine", "retention_time": null, "retention_index": 1500.3, "precursor_mz": 205.15871, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03864, 123835.0], [79.04169, 106416.0], [91.0543, 364610.0], [93.06995, 126107.0], [95.08556, 143747.0], [105.06995, 286002.0], [107.08557, 148811.0], [109.06485, 99709.0], [115.05428, 93536.0], [117.06991, 80321.0], [119.08557, 115312.0], [121.06481, 173327.0], [123.08044, 176860.0], [128.0495, 42038.0], [131.0856, 89075.0], [133.10123, 77309.0], [135.08048, 193165.0], [136.08829, 172110.0], [137.09613, 46582.0], [145.10117, 50225.0], [147.11678, 44906.0], [149.09608, 272842.0], [150.10384, 53626.0], [161.0961, 207088.0], [163.11172, 109517.0], [173.1324, 66078.0], [175.11171, 119212.0], [176.11955, 472533.0], [177.12292, 67456.0], [191.14296, 4151788.0], [192.14627, 540478.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H10O2", "inchikey": "ZMQAAUBTXCXRIC-UHFFFAOYSA-N", "smiles": "C=CCC1=CC2=C(C=C1)OCO2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"74.01514": "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02299": "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "76.0308": "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "89.0386": "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-3H]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-H]+, Rule of HR True", "95.04919": "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "102.04645": "Theoretical m/z 102.046398, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False", "103.05426": "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-H]+, Rule of HR True", "106.04137": "Theoretical m/z 106.041319, Mass diff 0 (0.48 ppm), SMILES *OC1=CC(=CC=C1*)C*, Annotation [C7H8O-2H]+, Rule of HR False", "115.05426": "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-3H]+, Rule of HR True", "116.06204": "Theoretical m/z 116.062048, Mass diff 0 (0.07 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-2H]+, Rule of HR False", "117.06986": "Theoretical m/z 117.069873, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-H]+, Rule of HR True", "119.04919": "Theoretical m/z 119.049142, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1OC*)C*, Annotation [C8H10O-3H]+, Rule of HR True", "131.04918": "Theoretical m/z 131.049142, Mass diff 0 (0.29 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-3H]+, Rule of HR True", "132.05696": "Theoretical m/z 132.056967, Mass diff 0 (0.05 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-2H]+, Rule of HR False", "134.03615": "Theoretical m/z 134.036231, Mass diff 0 (0.6 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-2H]+, Rule of HR False", "135.04404": "Theoretical m/z 135.044056, Mass diff 0 (0.12 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-H]+, Rule of HR True", "161.05968": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", "162.06741": "Theoretical m/z 162.067536, Mass diff 0 (0.78 ppm), SMILES O1C2=CC=C(C=C2OC1)CC=C, Annotation [C10H10O2]+, Rule of HR False"}, "num_peaks": "28", "compound_name": "Safrole", "retention_time": null, "retention_index": 1296.0, "precursor_mz": 162.06741, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[74.01514, 526102.0], [75.02299, 308879.0], [76.0308, 989723.0], [77.0386, 9158841.0], [78.04645, 8154514.0], [89.0386, 903145.0], [91.05428, 2724468.0], [92.05759, 409742.0], [95.04919, 934322.0], [102.04645, 2343094.0], [103.05426, 14206886.0], [104.06206, 14034967.0], [105.06993, 3057557.0], [106.04137, 358306.0], [115.05426, 1486698.0], [116.06204, 295222.0], [117.06986, 283841.0], [119.04919, 735005.0], [122.06817, 322976.0], [131.04918, 20943296.0], [132.05696, 11329593.0], [133.06035, 1845920.0], [134.03615, 433967.0], [135.04404, 9596707.0], [136.04739, 664289.0], [161.05968, 9970785.0], [162.06741, 28190808.0], [163.07077, 3067274.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "MIZGSAALSYARKU-UHFFFAOYSA-N", "smiles": "CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"70.07769": "Theoretical m/z 70.077704, Mass diff 0 (0.2 ppm), SMILES CCC(C)C, Annotation [C5H12-2H]+, Rule of HR False", "77.03856": "Theoretical m/z 77.038579, Mass diff 0 (0.24 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True", "78.04641": "Theoretical m/z 78.046404, Mass diff 0 (0.08 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-6H]+, Rule of HR False", "79.05422": "Theoretical m/z 79.054229, Mass diff 0 (0.11 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-5H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08551": "Theoretical m/z 83.085529, Mass diff 0 (0.23 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.09337": "Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12]+, Rule of HR False", "85.10115": "Theoretical m/z 85.101179, Mass diff 0 (0.34 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12+H]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054227, Mass diff 0 (0.18 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-7H]+, Rule of HR True", "92.06203": "Theoretical m/z 92.062052, Mass diff 0 (0.24 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.06989": "Theoretical m/z 93.069877, Mass diff 0 (0.14 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04132": "Theoretical m/z 94.041313, Mass diff 0 (0.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "95.08551": "Theoretical m/z 95.085525, Mass diff 0 (0.15 ppm), SMILES CC(C)CC(C)C, Annotation [C7H16-5H]+, Rule of HR True", "103.05418": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06202": "Theoretical m/z 104.06205, Mass diff 0 (0.28 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-8H]+, Rule of HR False", "105.06986": "Theoretical m/z 105.069875, Mass diff 0 (0.14 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-7H]+, Rule of HR True", "107.08548": "Theoretical m/z 107.085525, Mass diff 0 (0.42 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-5H]+, Rule of HR True", "109.10114": "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06197": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08548": "Theoretical m/z 119.085525, Mass diff 0 (0.37 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-5H]+, Rule of HR True", "121.06472": "Theoretical m/z 121.06479, Mass diff 0 (0.58 ppm), SMILES O=C1C=C(CC)CCC1, Annotation [C8H12O-3H]+, Rule of HR True", "121.10109": "Theoretical m/z 121.101175, Mass diff 0 (0.7 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-3H]+, Rule of HR True", "123.11676": "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-H]+, Rule of HR True", "128.06195": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06979": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08548": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.1011": "Theoretical m/z 133.10118, Mass diff 0 (0.6 ppm), SMILES C1=C(C)C(C)(C)CC1(C)C, Annotation [C10H18-5H]+, Rule of HR True", "135.08037": "Theoretical m/z 135.080438, Mass diff 0 (0.5 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-3H]+, Rule of HR True", "136.0881": "Theoretical m/z 136.088263, Mass diff 0 (1.2 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-2H]+, Rule of HR False", "143.08545": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.10106": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.08032": "Theoretical m/z 147.080443, Mass diff 0 (0.84 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-5H]+, Rule of HR True", "147.11671": "Theoretical m/z 147.11682, Mass diff 0 (0.75 ppm), SMILES C1=C(CC)C(C)(C)CC1(C)C, Annotation [C11H20-5H]+, Rule of HR True", "149.09595": "Theoretical m/z 149.096094, Mass diff 0 (0.96 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-3H]+, Rule of HR True", "158.10886": "Theoretical m/z 158.10955, Mass diff 0 (0 ppm), Formula C12H14", "159.11668": "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15", "161.09596": "Theoretical m/z 161.096099, Mass diff 0 (0.86 ppm), SMILES O=CC1=C(C)C(C)(C)CC1(C)C, Annotation [C11H18O-5H]+, Rule of HR True", "163.11159": "Theoretical m/z 163.111749, Mass diff 0 (0.97 ppm), SMILES O=C1C=C(CCC1)C(C)(C)CC, Annotation [C11H18O-3H]+, Rule of HR True", "165.06966": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "173.13232": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.11157": "Theoretical m/z 175.111749, Mass diff 0 (1.02 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)CC2C, Annotation [C12H18O-3H]+, Rule of HR True", "176.11932": "Theoretical m/z 176.119564, Mass diff 0 (1.39 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-4H]+, Rule of HR False", "177.12717": "Theoretical m/z 177.127389, Mass diff 0 (1.24 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-3H]+, Rule of HR True", "188.15579": "Theoretical m/z 188.156501, Mass diff 0 (0 ppm), Formula C14H20", "191.14282": "Theoretical m/z 191.143045, Mass diff 0 (1.18 ppm), SMILES O=CC1=C(CC)C(C)(C)C(C)C1(C)C, Annotation [C13H22O-3H]+, Rule of HR True", "206.16634": "Theoretical m/z 206.16652, Mass diff 0 (0.87 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)C(C)C2(C)C, Annotation [C14H22O]+, Rule of HR False"}, "num_peaks": "65", "compound_name": "Cashmeran", "retention_time": null, "retention_index": 1493.7, "precursor_mz": 206.16634, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[70.07769, 170150.0], [77.03856, 1814540.0], [78.04641, 413217.0], [79.05422, 2463108.0], [80.05756, 249871.0], [81.06988, 663347.0], [83.08551, 238097.0], [84.09337, 225824.0], [85.10115, 161900.0], [91.05421, 7705850.0], [92.06203, 1968605.0], [93.06989, 2507284.0], [94.04132, 326314.0], [95.04913, 199492.0], [95.08551, 937654.0], [103.05418, 669563.0], [104.06202, 179308.0], [105.06986, 3613553.0], [106.0732, 378333.0], [107.08548, 6483648.0], [108.08884, 651942.0], [109.10114, 393313.0], [115.05418, 1158181.0], [116.06197, 294714.0], [117.06979, 1187358.0], [118.07759, 164341.0], [119.08548, 3174180.0], [120.08889, 528152.0], [121.06472, 409900.0], [121.10109, 6190964.0], [122.10445, 722073.0], [123.11676, 721114.0], [128.06195, 428537.0], [129.06979, 475669.0], [131.08548, 1541663.0], [132.08893, 221793.0], [133.1011, 2382331.0], [134.1044, 390642.0], [135.08037, 4377674.0], [136.0881, 605487.0], [143.08545, 340766.0], [145.10106, 1379968.0], [146.10443, 204896.0], [147.08032, 610711.0], [147.11671, 1546571.0], [148.12001, 258105.0], [149.09595, 2865356.0], [150.09921, 564037.0], [158.10886, 369370.0], [159.11668, 452141.0], [161.09596, 778786.0], [163.11159, 11112222.0], [164.11935, 2366166.0], [165.06966, 168622.0], [173.13232, 3378604.0], [174.13567, 474777.0], [175.11157, 288224.0], [176.11932, 621004.0], [177.12717, 1444692.0], [178.13046, 248007.0], [188.15579, 251143.0], [191.14282, 15899966.0], [192.14613, 2258648.0], [206.16634, 8855552.0], [207.16969, 1397502.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H24O", "inchikey": "IKTHMQYJOWTSJO-UHFFFAOYSA-N", "smiles": "CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03825": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "89.0382": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "105.06944": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.0537": "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7", "116.06147": "Theoretical m/z 116.0626, Mass diff 0.001 (0 ppm), Formula C9H8", "117.06932": "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9", "127.05358": "Theoretical m/z 127.054775, Mass diff 0.001 (0 ppm), Formula C10H7", "128.06143": "Theoretical m/z 128.062044, Mass diff 0.001 (4.8 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False", "129.06923": "Theoretical m/z 129.069869, Mass diff 0.001 (4.95 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True", "131.08493": "Theoretical m/z 131.085519, Mass diff 0.001 (4.49 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True", "139.05356": "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7", "141.06921": "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9", "143.08485": "Theoretical m/z 143.085519, Mass diff 0.001 (4.68 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-3H]+, Rule of HR True", "145.10048": "Theoretical m/z 145.101169, Mass diff 0.001 (4.75 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-H]+, Rule of HR True", "153.06911": "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9", "155.08473": "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11", "165.06906": "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9", "169.10028": "Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13", "171.11597": "Theoretical m/z 171.11682, Mass diff 0.001 (4.97 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)C)C(C)C, Annotation [C13H20-5H]+, Rule of HR True", "183.07951": "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O", "229.15759": "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C, Annotation [C16H22O-H]+, Rule of HR True", "244.181": "Theoretical m/z 244.18216, Mass diff 0.001 (4.75 ppm), SMILES O=C(C=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C)C, Annotation [C17H24O]+, Rule of HR False"}, "num_peaks": "42", "compound_name": "Celestolide", "retention_time": null, "retention_index": 1696.1, "precursor_mz": 244.181, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03825, 487857.0], [89.0382, 408829.0], [92.04346, 2593039.0], [93.05132, 721312.0], [105.06944, 463424.0], [115.0537, 2575111.0], [116.06147, 573321.0], [117.06932, 422612.0], [127.05358, 424168.0], [128.06143, 4033858.0], [129.06923, 2929392.0], [130.0771, 715921.0], [131.08493, 4207516.0], [132.08827, 369849.0], [139.05356, 404717.0], [141.06921, 2785824.0], [142.07701, 941978.0], [143.08485, 1608290.0], [145.10048, 1209648.0], [152.06128, 963460.0], [153.06911, 1078484.0], [154.07686, 546139.0], [155.08473, 1824512.0], [156.09254, 1000989.0], [157.10036, 733773.0], [159.11603, 558837.0], [165.06906, 672748.0], [169.10028, 444928.0], [171.11597, 1266821.0], [173.09522, 14969032.0], [174.09854, 1937450.0], [183.07951, 456970.0], [185.09515, 1292289.0], [186.09839, 403025.0], [187.14717, 1664976.0], [188.1185, 500689.0], [201.12636, 703110.0], [229.15759, 32605792.0], [230.16087, 5736290.0], [231.16425, 465113.0], [244.181, 14749756.0], [245.1843, 2726308.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H24O", "inchikey": "VDBHOHJWUDKDRW-UHFFFAOYSA-N", "smiles": "CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03824": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "85.1008": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "105.06943": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05372": "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7", "117.06934": "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9", "128.06145": "Theoretical m/z 128.062044, Mass diff 0.001 (4.64 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-6H]+, Rule of HR False", "129.06924": "Theoretical m/z 129.069869, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-5H]+, Rule of HR True", "131.08496": "Theoretical m/z 131.085519, Mass diff 0.001 (4.27 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-3H]+, Rule of HR True", "141.0692": "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9", "143.08487": "Theoretical m/z 143.086075, Mass diff 0.001 (0 ppm), Formula C11H11", "145.10046": "Theoretical m/z 145.101725, Mass diff 0.001 (0 ppm), Formula C11H13", "153.06911": "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9", "155.08473": "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11", "165.06908": "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9", "169.10034": "Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13", "173.09523": "Theoretical m/z 173.096094, Mass diff 0.001 (4.99 ppm), SMILES O=C(C1=CC=C(C=C1C)C(C)C)C, Annotation [C12H16O-3H]+, Rule of HR True", "183.07959": "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O", "185.13156": "Theoretical m/z 185.13247, Mass diff 0.001 (4.92 ppm), SMILES C1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C14H20-3H]+, Rule of HR True", "213.12642": "Theoretical m/z 213.127389, Mass diff 0.001 (4.55 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C15H20O-3H]+, Rule of HR True", "229.15759": "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C, Annotation [C16H22O-H]+, Rule of HR True", "244.18102": "Theoretical m/z 244.18216, Mass diff 0.001 (4.67 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C)C, Annotation [C17H24O]+, Rule of HR False"}, "num_peaks": "40", "compound_name": "Phantolide", "retention_time": null, "retention_index": 1737.4, "precursor_mz": 244.18102, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03824, 493780.0], [85.1008, 485174.0], [105.06943, 427565.0], [115.05372, 2553329.0], [116.05708, 461186.0], [117.06934, 467016.0], [128.06145, 3449773.0], [129.06924, 2017716.0], [130.07712, 442873.0], [131.08496, 2028725.0], [141.0692, 4002902.0], [142.07703, 2241288.0], [143.08487, 1778939.0], [145.10046, 4907542.0], [146.10382, 537103.0], [152.06128, 1044922.0], [153.06911, 1659380.0], [154.0769, 746722.0], [155.08473, 2249678.0], [156.09254, 2443185.0], [157.10037, 1574717.0], [159.11601, 942428.0], [165.06908, 507713.0], [169.10034, 646589.0], [170.10811, 1173260.0], [171.11592, 2856790.0], [172.11928, 467540.0], [173.09523, 2638499.0], [183.07959, 466453.0], [185.13156, 2708116.0], [186.13939, 1443984.0], [187.14716, 7484051.0], [188.1505, 1086975.0], [199.1107, 577317.0], [213.12642, 599437.0], [229.15759, 41551280.0], [230.16087, 7240607.0], [231.16425, 575325.0], [244.18102, 5408562.0], [245.18433, 1000284.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H28N2O3", "inchikey": "NWUWYYSKZYIQAE-WMCAAGNKSA-N", "smiles": "CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.08071": "Theoretical m/z 72.080772, Mass diff 0 (-0.87 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04637": "Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "91.0542": "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True", "98.05999": "Theoretical m/z 98.060037, Mass diff 0 (0.48 ppm), SMILES O=C(N)CC(C)C, Annotation [C5H11NO-3H]+, Rule of HR True", "102.04639": "Theoretical m/z 102.046398, Mass diff 0 (0.08 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-4H]+, Rule of HR False", "103.05418": "Theoretical m/z 103.054223, Mass diff 0 (0.42 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-3H]+, Rule of HR True", "104.062": "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-2H]+, Rule of HR False", "105.06986": "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-H]+, Rule of HR True", "114.12772": "Theoretical m/z 114.128275, Mass diff 0 (0 ppm), Formula C7H16N", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "115.08656": "Theoretical m/z 115.086589, Mass diff 0 (0.26 ppm), SMILES O=C(N)C(N)C(C)C, Annotation [C5H12N2O-H]+, Rule of HR True", "116.07054": "Theoretical m/z 116.070606, Mass diff 0 (0.57 ppm), SMILES O=C(OC(C)C)NC, Annotation [C5H11NO2-H]+, Rule of HR True", "117.06978": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08544": "Theoretical m/z 119.085529, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1C)CC, Annotation [C9H12-H]+, Rule of HR True", "120.08067": "Theoretical m/z 120.080776, Mass diff 0 (0.88 ppm), SMILES NCC1=CC=C(C=C1)C, Annotation [C8H11N-H]+, Rule of HR True", "133.0885": "Theoretical m/z 133.088599, Mass diff 0 (0.74 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-2H]+, Rule of HR False", "134.09628": "Theoretical m/z 134.096424, Mass diff 0 (1.07 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-H]+, Rule of HR True", "143.08145": "Theoretical m/z 143.081501, Mass diff 0 (0.35 ppm), SMILES O=CNC(C(=O)N)C(C)C, Annotation [C6H12N2O2-H]+, Rule of HR True", "144.06541": "Theoretical m/z 144.065525, Mass diff 0 (0.8 ppm), SMILES O=CCNC(=O)OC(C)C, Annotation [C6H11NO3-H]+, Rule of HR True", "146.05992": "Theoretical m/z 146.060037, Mass diff 0 (0.8 ppm), SMILES O=CNCC1=CC=C(C=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True", "158.11748": "Theoretical m/z 158.117557, Mass diff 0 (0.49 ppm), SMILES O=C(OC(C)C)NCC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True", "160.07556": "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO", "174.09129": "Theoretical m/z 174.091333, Mass diff 0 (0.25 ppm), SMILES O=C(NC(C1=CC=C(C=C1)C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True", "202.12248": "Theoretical m/z 202.122644, Mass diff 0 (0.81 ppm), SMILES O=C(NCC1=CC=C(C=C1)C)CC(C)C, Annotation [C13H19NO-3H]+, Rule of HR True"}, "num_peaks": "32", "compound_name": "Iprovalicarb isomer 2", "retention_time": null, "retention_index": 2205.1, "precursor_mz": 320.98029, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.08071, 11868869.0], [77.03853, 1384129.0], [78.04637, 624744.0], [91.0542, 11784661.0], [92.05756, 1162426.0], [93.06988, 2126123.0], [98.05999, 22769174.0], [99.06335, 1399915.0], [102.04639, 635115.0], [103.05418, 957635.0], [104.062, 932450.0], [105.06986, 634005.0], [114.12772, 1442795.0], [115.05423, 4802169.0], [115.08656, 682317.0], [116.07054, 51045976.0], [117.06978, 12261972.0], [118.065, 4640996.0], [119.08544, 27047296.0], [120.08067, 7064958.0], [133.0885, 693784.0], [134.09628, 52546120.0], [135.09959, 5411112.0], [143.08145, 1350994.0], [144.06541, 815234.0], [146.05992, 2377373.0], [158.11748, 5129462.0], [159.12079, 704241.0], [160.07556, 715896.0], [174.09129, 1568845.0], [202.12248, 1563146.0], [217.14607, 609247.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H13NO2", "inchikey": "VXPLXMJHHKHSOA-UHFFFAOYSA-N", "smiles": "CC(C)OC(=O)NC1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "91.04164": "Theoretical m/z 91.041647, Mass diff 0 (0.08 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "92.04947": "Theoretical m/z 92.049472, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True", "93.05727": "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "118.06502": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "120.08067": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "179.09396": "Theoretical m/z 179.094086, Mass diff 0 (0.71 ppm), SMILES O=C(OC(C)C)NC1=CC=CC=C1, Annotation [C10H13NO2]+, Rule of HR False"}, "num_peaks": "14", "compound_name": "Propham", "retention_time": null, "retention_index": 1428.8, "precursor_mz": 179.09396, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03853, 3191042.0], [91.04164, 3699709.0], [92.04947, 7294446.0], [93.05727, 74019688.0], [94.06057, 5254457.0], [103.05417, 871798.0], [118.06502, 1548241.0], [119.03653, 2632696.0], [120.08067, 20807214.0], [121.08402, 1775723.0], [137.04703, 45162664.0], [138.05034, 3788916.0], [179.09396, 20385250.0], [180.09726, 2280362.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO3", "inchikey": "ISRUGXGCCGIOQO-UHFFFAOYSA-N", "smiles": "CC(C)OC1=CC=CC=C1OC(=O)NC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"81.03347": "Theoretical m/z 81.03404, Mass diff 0 (0 ppm), Formula C5H5O", "109.0285": "Theoretical m/z 109.028408, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2-H]+, Rule of HR True", "110.03617": "Theoretical m/z 110.036233, Mass diff 0 (0.57 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2]+, Rule of HR False", "137.02325": "Theoretical m/z 137.023319, Mass diff 0 (0.5 ppm), SMILES O=COC1=CC=CC=C1(O), Annotation [C7H6O3-H]+, Rule of HR True", "152.08307": "Theoretical m/z 152.083176, Mass diff 0 (0.7 ppm), SMILES OC1=CC=CC=C1(OC(C)C), Annotation [C9H12O2]+, Rule of HR False"}, "num_peaks": "7", "compound_name": "Propoxur", "retention_time": null, "retention_index": 1588.6, "precursor_mz": 166.07762, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[81.03347, 8632450.0], [82.04128, 6604554.0], [109.0285, 3433710.0], [110.03617, 159188736.0], [111.03939, 10433191.0], [137.02325, 2063426.0], [152.08307, 18518418.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H18ClN3O4", "inchikey": "HZRSNVGNWUDEFX-UHFFFAOYSA-N", "smiles": "COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02292": "Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04639": "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "104.04942": "Theoretical m/z 104.049478, Mass diff 0 (0.56 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "110.99956": "Theoretical m/z 110.999607, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True", "132.0443": "Theoretical m/z 132.044397, Mass diff 0 (0.73 ppm), SMILES N=COCC=1C=CC=CC=1, Annotation [C8H9NO-3H]+, Rule of HR True", "139.00566": "Theoretical m/z 139.005746, Mass diff 0 (0.62 ppm), SMILES NNC1=CC=C(C=C1)Cl, Annotation [C6H7ClN2-3H]+, Rule of HR True", "164.0705": "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES O=C(OC)NC1=CC=CC=C1C, Annotation [C9H11NO2-H]+, Rule of HR True", "179.01315": "Theoretical m/z 179.013241, Mass diff 0 (0.51 ppm), SMILES OCC=CNC1=CC=C(C=C1)Cl, Annotation [C9H10ClNO-4H]+, Rule of HR False", "193.01633": "Theoretical m/z 193.016315, Mass diff 0 (0.08 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O-H]+, Rule of HR True", "194.02409": "Theoretical m/z 194.02414, Mass diff 0 (0.26 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O]+, Rule of HR False", "283.06314": "Theoretical m/z 283.063282, Mass diff 0 (0.5 ppm), SMILES N2=C(OCC=1C=CC=CC=1)C=CN2C3=CC=C(C=C3)Cl, Annotation [C16H13ClN2O-H]+, Rule of HR True", "325.06119": "Theoretical m/z 325.061255, Mass diff 0 (0.2 ppm), SMILES O=CNC1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl, Annotation [C17H14ClN3O2-2H]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyraclostrobin", "retention_time": null, "retention_index": 2964.2, "precursor_mz": 387.39896, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02292, 1941698.0], [77.03854, 4987618.0], [78.04639, 2294508.0], [104.04942, 8688712.0], [110.99956, 2409817.0], [132.0443, 121840808.0], [133.04761, 10962368.0], [139.00566, 4016833.0], [141.0027, 1310691.0], [164.0705, 29023748.0], [165.07382, 2566806.0], [179.01315, 2678780.0], [193.01633, 1553056.0], [194.02409, 2333844.0], [283.06314, 3281990.0], [325.06119, 2427058.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16ClNOS", "inchikey": "QHTQREMOGMZHJV-UHFFFAOYSA-N", "smiles": "CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.04432": "Theoretical m/z 72.044388, Mass diff 0 (-0.94 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True", "75.0229": "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "89.03851": "Theoretical m/z 89.038575, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True", "90.04636": "Theoretical m/z 90.046401, Mass diff 0 (0.45 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False", "98.9996": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "100.0756": "Theoretical m/z 100.075687, Mass diff 0 (0.87 ppm), SMILES O=CN(CC)CC, Annotation [C5H11NO-H]+, Rule of HR True", "118.03201": "Theoretical m/z 118.032108, Mass diff 0 (0.83 ppm), SMILES O=C(N(C)CC)S, Annotation [C4H9NOS-H]+, Rule of HR True", "121.01055": "Theoretical m/z 121.010644, Mass diff 0 (0.78 ppm), SMILES C1=CC=C(C=C1)CS, Annotation [C7H8S-3H]+, Rule of HR True", "125.01517": "Theoretical m/z 125.015255, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True", "128.10683": "Theoretical m/z 128.107539, Mass diff 0 (0 ppm), Formula C7H14NO", "132.04765": "Theoretical m/z 132.047763, Mass diff 0 (0.86 ppm), SMILES O=C(N(CC)CC)S, Annotation [C5H11NOS-H]+, Rule of HR True", "154.97153": "Theoretical m/z 154.972224, Mass diff 0 (0 ppm), Formula C7H4ClS", "156.98723": "Theoretical m/z 156.987323, Mass diff 0 (0.6 ppm), SMILES C=1C=C(C=CC=1CS)Cl, Annotation [C7H7ClS-H]+, Rule of HR True", "224.08353": "Theoretical m/z 224.084217, Mass diff 0 (0 ppm), Formula C12H15ClNO", "257.06329": "Theoretical m/z 257.063569, Mass diff 0 (1.08 ppm), SMILES O=C(N(CC)CC)SCC1=CC=C(C=C1)Cl, Annotation [C12H16ClNOS]+, Rule of HR False"}, "num_peaks": "27", "compound_name": "Thiobencarb", "retention_time": null, "retention_index": 1957.0, "precursor_mz": 257.06329, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.04432, 73205752.0], [73.04769, 3413076.0], [75.0229, 1266409.0], [77.03851, 1672189.0], [89.03851, 19931046.0], [90.04636, 3807648.0], [98.9996, 5474148.0], [100.0756, 123469712.0], [100.99657, 1714767.0], [101.07893, 6874236.0], [118.03201, 6661496.0], [119.03987, 3721500.0], [121.01055, 2928270.0], [125.01517, 52294492.0], [126.01849, 3946427.0], [127.01216, 16472240.0], [128.01553, 1312243.0], [128.10683, 1240688.0], [132.04765, 10170105.0], [154.97153, 2821956.0], [156.98723, 2067905.0], [224.08353, 10110482.0], [225.08673, 1490780.0], [226.08052, 3106454.0], [257.06329, 16551845.0], [258.0669, 2108335.0], [259.06039, 5927956.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2", "inchikey": "QBSJMKIUCUGGNG-UHFFFAOYSA-N", "smiles": "CC(C)C1=CC=CC=C1OC(=O)NC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03852": "Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "91.05419": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.062": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06985": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "103.05416": "Theoretical m/z 103.054223, Mass diff 0 (0.62 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True", "105.06984": "Theoretical m/z 105.069873, Mass diff 0 (0.32 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True", "107.04909": "Theoretical m/z 107.049141, Mass diff 0 (-0.48 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04918": "Theoretical m/z 119.049142, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-3H]+, Rule of HR True", "121.06469": "Theoretical m/z 121.064792, Mass diff 0 (0.84 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True", "136.08818": "Theoretical m/z 136.088273, Mass diff 0 (0.68 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O]+, Rule of HR False"}, "num_peaks": "14", "compound_name": "Isoprocarb", "retention_time": null, "retention_index": 1511.8, "precursor_mz": 162.06744, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03852, 9143531.0], [91.05419, 24827492.0], [92.062, 4600860.0], [93.06985, 17958384.0], [94.0732, 1529453.0], [103.05416, 8619170.0], [105.06984, 1514840.0], [107.04909, 3656625.0], [115.05416, 2657342.0], [119.04918, 1839874.0], [121.06469, 151073376.0], [122.06792, 12611880.0], [136.08818, 39089756.0], [137.09149, 3776690.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10Cl2N2O2", "inchikey": "XKJMBINCVNINCA-UHFFFAOYSA-N", "smiles": "CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"67.05417": "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7", "69.06981": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07766": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.08546": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "72.98389": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "73.02837": "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2", "74.01502": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02289": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.0385": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04636": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "79.05416": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "81.06984": "Theoretical m/z 81.069878, Mass diff 0 (-0.46 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.07763": "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10", "82.94488": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "83.08545": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "85.02834": "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2", "85.97913": "Theoretical m/z 85.979752, Mass diff 0 (0 ppm), Formula C3HClN", "86.03617": "Theoretical m/z 86.036779, Mass diff 0 (0 ppm), Formula C4H6O2", "87.04398": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "88.0181": "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03379": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "92.06197": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06986": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04907": "Theoretical m/z 95.049141, Mass diff 0 (-0.75 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "95.08546": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.98391": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "97.97918": "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN", "99.04396": "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2", "104.06193": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06981": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.94486": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "108.05691": "Theoretical m/z 108.057515, Mass diff 0 (0 ppm), Formula C7H8O", "108.98388": "Theoretical m/z 108.983957, Mass diff 0 (0.7 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "109.97909": "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN", "111.04388": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "121.06468": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.99477": "Theoretical m/z 123.994851, Mass diff 0 (0.66 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00257": "Theoretical m/z 125.002676, Mass diff 0 (0.85 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False", "125.05957": "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2", "126.06738": "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2", "128.04922": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "132.9605": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "133.06468": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.08025": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "138.99435": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "139.07532": "Theoretical m/z 139.075905, Mass diff 0 (0 ppm), Formula C8H11O2", "144.96045": "Theoretical m/z 144.960636, Mass diff 0 (1.28 ppm), SMILES C=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True", "151.07526": "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2", "152.99748": "Theoretical m/z 152.997595, Mass diff 0 (0.75 ppm), SMILES O=CNC=1C=CC=C(C=1)Cl, Annotation [C7H6ClNO-2H]+, Rule of HR False", "158.96364": "Theoretical m/z 158.963706, Mass diff 0 (0.41 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-2H]+, Rule of HR False", "159.97142": "Theoretical m/z 159.971531, Mass diff 0 (0.69 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "160.9792": "Theoretical m/z 160.979356, Mass diff 0 (0.97 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N]+, Rule of HR False", "172.96663": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "173.95067": "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO", "187.96631": "Theoretical m/z 187.966449, Mass diff 0 (0.74 ppm), SMILES O=CNC=1C=CC(=C(C=1)Cl)Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True", "201.94553": "Theoretical m/z 201.946259, Mass diff 0 (0 ppm), Formula C7H2Cl2NO2", "248.0112": "Theoretical m/z 248.011384, Mass diff 0 (0.74 ppm), SMILES O=C(NC=1C=CC(=C(C=1)Cl)Cl)N(OC)C, Annotation [C9H10Cl2N2O2]+, Rule of HR False"}, "num_peaks": "138", "compound_name": "Linuron", "retention_time": null, "retention_index": 1954.1, "precursor_mz": 248.0112, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[67.05417, 189052.0], [69.06981, 1240120.0], [70.07766, 472556.0], [71.08546, 867766.0], [71.97602, 54988.0], [72.98389, 290716.0], [73.02837, 56834.0], [74.01502, 207832.0], [75.02289, 209830.0], [77.0385, 66458.0], [78.04636, 66653.0], [79.05416, 71431.0], [81.06984, 147216.0], [82.07763, 224874.0], [82.94488, 105125.0], [83.08545, 1032009.0], [83.97602, 78155.0], [84.09332, 495011.0], [84.94197, 156830.0], [85.02834, 156884.0], [85.1011, 1634558.0], [85.97913, 61350.0], [86.03617, 62897.0], [86.10443, 188860.0], [86.98087, 39777.0], [87.01026, 102690.0], [87.04398, 112733.0], [88.0181, 218420.0], [89.03851, 431111.0], [90.03379, 463111.0], [92.06197, 30446.0], [93.06986, 83654.0], [95.04907, 33709.0], [95.08546, 276620.0], [95.97601, 35391.0], [96.98391, 518511.0], [97.10112, 505605.0], [97.97918, 64038.0], [98.03616, 172516.0], [98.10895, 87779.0], [98.98093, 337883.0], [99.04396, 342515.0], [99.11674, 167453.0], [99.97617, 44418.0], [100.99657, 51879.0], [101.07896, 221400.0], [104.06193, 63731.0], [105.06981, 36720.0], [106.94486, 142348.0], [108.05691, 78288.0], [108.98388, 528696.0], [109.10111, 97604.0], [109.97909, 109826.0], [110.10892, 120370.0], [110.98087, 181604.0], [111.04388, 40591.0], [111.11673, 567806.0], [111.97617, 36877.0], [112.12454, 133143.0], [113.13232, 189833.0], [114.13578, 35052.0], [121.06468, 62875.0], [123.11668, 48574.0], [123.99477, 1637774.0], [124.12463, 100262.0], [125.00257, 2042900.0], [125.05957, 46273.0], [125.13237, 220033.0], [125.99178, 708136.0], [126.06738, 163630.0], [127.01214, 665113.0], [127.14799, 228601.0], [128.04922, 34146.0], [128.06187, 72299.0], [129.0697, 91141.0], [132.9605, 1732847.0], [133.01334, 765757.0], [133.06468, 34283.0], [133.96379, 91411.0], [134.9575, 1076363.0], [135.08025, 48109.0], [135.96094, 42345.0], [136.95456, 132100.0], [137.02319, 45013.0], [138.99435, 31935.0], [139.07532, 39313.0], [139.148, 30899.0], [141.01446, 56617.0], [141.06972, 42165.0], [144.96045, 81236.0], [145.06467, 72377.0], [146.95749, 45674.0], [147.08028, 40447.0], [151.07526, 78408.0], [152.99748, 82484.0], [153.06972, 81551.0], [158.96364, 510054.0], [159.97142, 2886702.0], [160.9792, 930459.0], [161.96841, 1782710.0], [162.97624, 397446.0], [163.07523, 48965.0], [163.1481, 49726.0], [163.96542, 353824.0], [172.96663, 364088.0], [173.95067, 69137.0], [174.96368, 176685.0], [182.02394, 219299.0], [183.01305, 29099.0], [186.95848, 1299606.0], [187.96631, 313718.0], [188.95548, 857536.0], [189.96332, 186926.0], [190.95245, 137352.0], [191.9604, 47830.0], [195.08029, 44992.0], [197.09592, 34790.0], [198.95735, 92614.0], [199.99004, 68767.0], [200.10416, 41752.0], [201.94553, 67186.0], [202.95348, 33251.0], [209.08081, 61783.0], [221.08427, 44558.0], [223.03563, 36818.0], [239.00398, 30737.0], [248.0112, 2075778.0], [249.01437, 81828.0], [250.00818, 1307328.0], [251.0116, 74515.0], [252.00517, 181091.0], [252.98311, 32483.0], [258.0669, 57263.0], [282.05035, 44010.0], [283.048, 46646.0], [301.01404, 30635.0], [305.02228, 45764.0], [447.34622, 81413.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11BrN2O2", "inchikey": "WLFDQEVORAMCIM-UHFFFAOYSA-N", "smiles": "CN(C(=O)NC1=CC=C(C=C1)Br)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"69.06982": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07767": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.08547": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "74.01505": "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.0229": "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "76.03071": "Theoretical m/z 76.030753, Mass diff 0 (0.56 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False", "81.06985": "Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "88.01812": "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N", "90.03382": "Theoretical m/z 90.033822, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True", "91.04161": "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "92.06197": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06985": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04128": "Theoretical m/z 94.041313, Mass diff 0 (-0.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "104.06197": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.93333": "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br", "120.05692": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "142.949": "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br", "154.94893": "Theoretical m/z 154.949085, Mass diff 0 (1 ppm), SMILES C1=CC=C(C=C1)Br, Annotation [C6H5Br-H]+, Rule of HR True", "169.95987": "Theoretical m/z 169.95998, Mass diff 0 (0.65 ppm), SMILES NC1=CC=C(C=C1)Br, Annotation [C6H6BrN-H]+, Rule of HR True", "182.95514": "Theoretical m/z 182.955785, Mass diff 0 (0 ppm), Formula C6H4BrN2", "183.97568": "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN", "197.95477": "Theoretical m/z 197.954898, Mass diff 0 (0.65 ppm), SMILES O=CNC1=CC=C(C=C1)Br, Annotation [C7H6BrNO-H]+, Rule of HR True", "208.97055": "Theoretical m/z 208.971435, Mass diff 0 (0 ppm), Formula C8H6BrN2", "257.99976": "Theoretical m/z 257.999848, Mass diff 0 (0.34 ppm), SMILES O=C(NC1=CC=C(C=C1)Br)N(OC)C, Annotation [C9H11BrN2O2]+, Rule of HR False"}, "num_peaks": "57", "compound_name": "Metobromuron", "retention_time": null, "retention_index": 1843.9, "precursor_mz": 257.99976, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[69.06982, 79294.0], [70.07767, 70474.0], [71.08547, 67846.0], [74.01505, 127625.0], [75.0229, 397199.0], [76.03071, 324682.0], [81.06985, 62803.0], [85.10112, 274891.0], [88.01812, 73402.0], [90.03382, 1740254.0], [91.04161, 4286118.0], [92.06197, 486809.0], [93.06985, 63603.0], [94.04128, 80858.0], [97.10116, 81181.0], [104.06197, 69168.0], [115.05416, 62621.0], [116.93333, 568369.0], [118.07758, 54780.0], [118.9313, 597649.0], [119.03649, 267143.0], [120.05692, 55021.0], [141.01453, 54888.0], [142.949, 1321804.0], [143.95229, 77689.0], [144.94694, 1331059.0], [145.95021, 64352.0], [147.08029, 182728.0], [148.06293, 247504.0], [154.94893, 381076.0], [156.94696, 395936.0], [168.95209, 1030472.0], [169.95987, 5315114.0], [170.95, 1887914.0], [171.95775, 5272697.0], [172.96568, 835619.0], [182.95514, 466989.0], [183.97568, 89754.0], [184.95309, 459024.0], [185.09596, 63130.0], [185.97357, 66438.0], [196.94698, 2048888.0], [197.04176, 67757.0], [197.95477, 626413.0], [198.0499, 67957.0], [198.94492, 2122378.0], [199.95273, 628910.0], [205.12239, 53628.0], [208.97055, 62176.0], [209.97867, 148722.0], [210.96874, 63647.0], [211.97658, 172472.0], [227.97127, 58107.0], [257.99976, 4258880.0], [259.00308, 400973.0], [259.99765, 4177426.0], [261.00098, 416740.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11ClN2O2", "inchikey": "LKJPSUCKSLORMF-UHFFFAOYSA-N", "smiles": "CN(C(=O)NC1=CC=C(C=C1)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01505": "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02291": "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04639": "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "85.02834": "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2", "88.01814": "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03381": "Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True", "91.05419": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "98.99955": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "105.06986": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.04129": "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O", "110.99953": "Theoretical m/z 110.999607, Mass diff 0 (0.69 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08548": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.05692": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "121.0647": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.9948": "Theoretical m/z 123.995402, Mass diff 0 (0 ppm), Formula C6H3ClN", "125.00259": "Theoretical m/z 125.002676, Mass diff 0 (0.69 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False", "126.01041": "Theoretical m/z 126.010502, Mass diff 0 (0.73 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-H]+, Rule of HR True", "127.01817": "Theoretical m/z 127.018327, Mass diff 0 (1.23 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN]+, Rule of HR False", "131.04906": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "139.0056": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "154.00523": "Theoretical m/z 154.00542, Mass diff 0 (1.24 ppm), SMILES O=CNC1=CC=C(C=C1)Cl, Annotation [C7H6ClNO-H]+, Rule of HR True", "166.08978": "Theoretical m/z 166.086804, Mass diff -0.004 (0 ppm), Formula C9H12NO2", "214.05022": "Theoretical m/z 214.050355, Mass diff 0 (0.63 ppm), SMILES O=C(NC1=CC=C(C=C1)Cl)N(OC)C, Annotation [C9H11ClN2O2]+, Rule of HR False"}, "num_peaks": "56", "compound_name": "Monolinuron", "retention_time": null, "retention_index": 1705.3, "precursor_mz": 214.05022, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[72.98392, 1035007.0], [74.01505, 319609.0], [75.02291, 1404798.0], [77.03853, 210505.0], [78.04639, 238004.0], [84.09333, 236042.0], [85.02834, 211390.0], [85.10113, 185716.0], [86.10447, 117583.0], [88.01814, 125884.0], [89.03851, 216801.0], [90.03381, 3218316.0], [91.05419, 882804.0], [92.05753, 333877.0], [98.03618, 128731.0], [98.99955, 5853586.0], [99.11677, 275919.0], [100.00285, 437425.0], [100.99663, 1904012.0], [105.06986, 525917.0], [106.04129, 307629.0], [110.99953, 579574.0], [112.99657, 293482.0], [117.06979, 236643.0], [118.07758, 192884.0], [119.08548, 622656.0], [120.05692, 214442.0], [121.0647, 522914.0], [123.9948, 113051.0], [125.00259, 2180260.0], [126.01041, 9824004.0], [127.01817, 2145518.0], [128.00742, 3227433.0], [128.06189, 130867.0], [129.01514, 530830.0], [131.04906, 328051.0], [139.0056, 513746.0], [141.01454, 149823.0], [146.07253, 306212.0], [148.08371, 477787.0], [152.99745, 2812478.0], [154.00523, 986662.0], [154.99452, 877413.0], [156.00223, 293103.0], [161.09598, 216120.0], [166.02911, 175700.0], [166.08978, 210617.0], [175.07523, 149037.0], [191.10644, 357922.0], [214.05022, 6243574.0], [215.05338, 622235.0], [216.04733, 1995569.0], [217.05081, 186795.0], [219.13779, 556278.0], [232.21826, 191915.0], [234.16132, 103293.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H18N4O2", "inchikey": "YFGYUFNIOHWBOB-UHFFFAOYSA-N", "smiles": "CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"69.05725": "Theoretical m/z 69.057303, Mass diff 0 (0.77 ppm), SMILES NC(=CC)C, Annotation [C4H9N-2H]+, Rule of HR False", "69.06982": "Theoretical m/z 69.069873, Mass diff 0 (0.77 ppm), SMILES C(=C(C)C)C, Annotation [C5H10-H]+, Rule of HR True", "72.04431": "Theoretical m/z 72.044388, Mass diff 0 (-1.08 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True", "83.02392": "Theoretical m/z 83.024538, Mass diff 0 (0 ppm), Formula C3H3N2O", "96.04431": "Theoretical m/z 96.044389, Mass diff 0 (0.82 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True", "109.07597": "Theoretical m/z 109.076025, Mass diff 0 (0.5 ppm), SMILES N=1C=NC(=C(C=1)C)C, Annotation [C6H8N2+H]+, Rule of HR True", "110.05997": "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO", "123.05514": "Theoretical m/z 123.055286, Mass diff 0 (1.19 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True", "124.0756": "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO", "125.07084": "Theoretical m/z 125.070936, Mass diff 0 (0.77 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O+H]+, Rule of HR True", "137.07085": "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O", "150.10249": "Theoretical m/z 150.102573, Mass diff 0 (0.55 ppm), SMILES N1=CC(=C(N=C1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "152.08171": "Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True", "165.08975": "Theoretical m/z 165.089667, Mass diff 0 (0.5 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-2H]+, Rule of HR False", "166.09738": "Theoretical m/z 166.097492, Mass diff 0 (0.67 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True", "238.1422": "Theoretical m/z 238.142426, Mass diff 0 (0.95 ppm), SMILES O=C(OC1=NC(=NC(=C1C)C)N(C)C)N(C)C, Annotation [C11H18N4O2]+, Rule of HR False"}, "num_peaks": "20", "compound_name": "Pirimicarb", "retention_time": null, "retention_index": 1829.6, "precursor_mz": 238.1422, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[69.05725, 3213044.0], [69.06982, 3115614.0], [72.04431, 21660028.0], [83.02392, 2352151.0], [96.04431, 6457074.0], [109.07597, 6503936.0], [110.05997, 8320439.0], [123.05514, 7939756.0], [124.0756, 2217595.0], [125.07084, 2386296.0], [137.07085, 11306251.0], [138.07864, 9143825.0], [150.10249, 2854735.0], [152.08171, 4916438.0], [165.08975, 2687388.0], [166.09738, 194250800.0], [167.10057, 19252846.0], [193.0845, 5387972.0], [238.1422, 29782884.0], [239.14543, 3816677.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H23NO3", "inchikey": "CJPQIRJHIZUAQP-UHFFFAOYSA-N", "smiles": "CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "91.05426": "Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "103.05426": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06994": "Theoretical m/z 105.069873, Mass diff 0 (0.63 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "117.05731": "Theoretical m/z 117.057301, Mass diff 0 (0.08 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False", "118.0651": "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "120.08077": "Theoretical m/z 120.080776, Mass diff 0 (0.05 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-H]+, Rule of HR True", "121.10119": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "132.08078": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.08859": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "146.09651": "Theoretical m/z 146.096429, Mass diff 0 (0.55 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True", "147.10436": "Theoretical m/z 147.104254, Mass diff 0 (0.72 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-2H]+, Rule of HR False", "148.11203": "Theoretical m/z 148.112079, Mass diff 0 (0.33 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-H]+, Rule of HR True", "162.12775": "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N", "174.09148": "Theoretical m/z 174.091333, Mass diff 0 (0.85 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True", "176.10707": "Theoretical m/z 176.106983, Mass diff 0 (0.5 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-H]+, Rule of HR True", "202.08633": "Theoretical m/z 202.086252, Mass diff 0 (0.39 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-3H]+, Rule of HR True", "204.10211": "Theoretical m/z 204.101902, Mass diff 0 (1.02 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-H]+, Rule of HR True", "206.11768": "Theoretical m/z 206.117557, Mass diff 0 (0.6 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2-H]+, Rule of HR True", "207.12549": "Theoretical m/z 207.125382, Mass diff 0 (0.52 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2]+, Rule of HR False", "234.11256": "Theoretical m/z 234.112476, Mass diff 0 (0.36 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C(=O)OC)C, Annotation [C13H17NO3-H]+, Rule of HR True", "266.15402": "Theoretical m/z 266.153949, Mass diff 0 (0.27 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)CC2=CC=CC=C2, Annotation [C18H21NO-H]+, Rule of HR True", "325.16748": "Theoretical m/z 325.167237, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C(N(C(=O)CC1=CC=CC=C1)C=2C(=CC=CC=2C)C)C, Annotation [C20H23NO3]+, Rule of HR False"}, "num_peaks": "33", "compound_name": "Benalaxyl", "retention_time": null, "retention_index": 2388.6, "precursor_mz": 325.16748, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.0386, 4873046.0], [79.05426, 6871117.0], [91.05426, 53594916.0], [92.05759, 4553482.0], [103.05426, 2745110.0], [105.06994, 7109329.0], [117.05731, 13558197.0], [118.0651, 8048281.0], [120.08077, 2906964.0], [121.10119, 7816492.0], [132.08078, 14732305.0], [133.08859, 6282428.0], [146.09651, 11727684.0], [147.10436, 8219070.0], [148.11203, 242091696.0], [149.11537, 26461248.0], [162.12775, 5650417.0], [174.09148, 12331762.0], [176.10707, 61905332.0], [177.11034, 7250766.0], [202.08633, 12635361.0], [204.10211, 29720764.0], [205.10539, 3782631.0], [206.11768, 51674160.0], [207.12549, 27718816.0], [208.12889, 3976375.0], [234.11256, 24516968.0], [235.11583, 3156373.0], [239.13057, 2606493.0], [266.15402, 25079834.0], [267.15729, 5023788.0], [293.14099, 8124682.0], [325.16748, 2926786.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H18ClNO5", "inchikey": "BZMIHNKNQJJVRO-UHFFFAOYSA-N", "smiles": "CCON=C(C1=C(C=CC(=C1OC)Cl)OC)OC(=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.0229": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "112.97878": "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO", "115.03894": "Theoretical m/z 115.039519, Mass diff 0 (0 ppm), Formula C5H7O3", "126.06742": "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2", "126.98189": "Theoretical m/z 126.979811, Mass diff -0.003 (0 ppm), Formula C2H4ClO4", "140.97365": "Theoretical m/z 140.974332, Mass diff 0 (0 ppm), Formula C6H2ClO2", "142.00543": "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO", "142.97075": "Theoretical m/z 142.968853, Mass diff -0.002 (0 ppm), Formula C9Cl", "143.08543": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "149.02327": "Theoretical m/z 149.023869, Mass diff 0 (0 ppm), Formula C8H5O3", "154.00532": "Theoretical m/z 154.005966, Mass diff 0 (0 ppm), Formula C7H5ClNO", "154.98924": "Theoretical m/z 154.989435, Mass diff 0 (1.26 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-3H]+, Rule of HR True", "155.06024": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "155.99707": "Theoretical m/z 155.99726, Mass diff 0 (1.22 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-2H]+, Rule of HR False", "156.98637": "Theoretical m/z 156.984503, Mass diff -0.002 (0 ppm), Formula C10H2Cl", "169.00502": "Theoretical m/z 169.005632, Mass diff 0 (0 ppm), Formula C8H6ClO2", "170.00023": "Theoretical m/z 170.000881, Mass diff 0 (0 ppm), Formula C7H5ClNO2", "179.00096": "Theoretical m/z 178.998048, Mass diff -0.003 (0 ppm), Formula C8H3O5", "183.99214": "Theoretical m/z 183.994915, Mass diff 0.002 (0 ppm), Formula C14O", "196.98486": "Theoretical m/z 196.987484, Mass diff 0.002 (0 ppm), Formula C11HO4", "197.02367": "Theoretical m/z 197.02381, Mass diff 0 (0.71 ppm), SMILES N=CC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO2-2H]+, Rule of HR False", "197.99528": "Theoretical m/z 197.995796, Mass diff 0 (0 ppm), Formula C8H5ClNO3", "199.01553": "Theoretical m/z 199.015649, Mass diff 0 (0.6 ppm), SMILES OCC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H11ClO3-3H]+, Rule of HR True", "201.01256": "Theoretical m/z 201.010717, Mass diff -0.002 (0 ppm), Formula C12H6ClO", "213.01862": "Theoretical m/z 213.018729, Mass diff 0 (0.51 ppm), SMILES N=C(O)C1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO3-2H]+, Rule of HR False", "291.12601": "Theoretical m/z 291.123249, Mass diff -0.003 (0 ppm), Formula C16H19O5"}, "num_peaks": "35", "compound_name": "Benzoximate", "retention_time": null, "retention_index": 1925.6, "precursor_mz": 344.98682, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.0229, 105276.0], [77.03854, 115672.0], [112.97878, 243911.0], [115.03894, 86385.0], [125.98657, 190933.0], [126.06742, 185089.0], [126.98189, 107607.0], [127.98357, 108224.0], [140.97365, 843914.0], [142.00543, 145901.0], [142.97075, 359197.0], [143.00711, 114246.0], [143.08543, 133841.0], [149.02327, 106995.0], [154.00532, 92075.0], [154.98924, 199219.0], [155.06024, 224072.0], [155.99707, 227109.0], [156.98637, 84265.0], [169.00502, 198272.0], [170.00023, 296423.0], [179.00096, 473982.0], [183.99214, 2800772.0], [184.99551, 323424.0], [185.98914, 841734.0], [194.99594, 192031.0], [196.98486, 184802.0], [197.02367, 117201.0], [197.99528, 174846.0], [199.01553, 8251376.0], [200.01884, 840337.0], [201.01256, 2591049.0], [202.01592, 292766.0], [213.01862, 160831.0], [291.12601, 97188.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H12Cl2N2O", "inchikey": "WYEMLYFITZORAB-UHFFFAOYSA-N", "smiles": "C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"76.01814": "Theoretical m/z 76.018174, Mass diff 0 (0.45 ppm), SMILES N=1C=CC=CC=1, Annotation [C5H5N-3H]+, Rule of HR True", "84.98389": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "87.02291": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "94.02873": "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO", "95.08548": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "111.99476": "Theoretical m/z 111.994854, Mass diff 0 (0.84 ppm), SMILES N1=CC=CC=C1Cl, Annotation [C5H4ClN-H]+, Rule of HR True", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "130.00532": "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO", "139.05418": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "139.98964": "Theoretical m/z 139.989765, Mass diff 0 (0.89 ppm), SMILES O=CC=1C=CC=NC=1Cl, Annotation [C6H4ClNO-H]+, Rule of HR True", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "164.04933": "Theoretical m/z 164.050024, Mass diff 0 (0 ppm), Formula C12H6N", "166.06508": "Theoretical m/z 166.065118, Mass diff 0 (0.23 ppm), SMILES NC1=CC=CC=C1C2=CC=CC=C2, Annotation [C12H11N-3H]+, Rule of HR True", "201.03388": "Theoretical m/z 201.033972, Mass diff 0 (0.46 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-2H]+, Rule of HR False", "202.0417": "Theoretical m/z 202.041797, Mass diff 0 (0.48 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-H]+, Rule of HR True", "204.03365": "Theoretical m/z 204.03468, Mass diff 0 (0 ppm), Formula C9H12Cl2N", "230.03665": "Theoretical m/z 230.036716, Mass diff 0 (0.29 ppm), SMILES O=CNC2=CC=CC=C2(C1=CC=C(C=C1)Cl), Annotation [C13H10ClNO-H]+, Rule of HR True", "271.08636": "Theoretical m/z 271.086603, Mass diff 0 (0.89 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=CC=C1))C3=CN=CC=C3, Annotation [C18H14N2O-3H]+, Rule of HR True", "305.04742": "Theoretical m/z 305.048166, Mass diff 0 (0 ppm), Formula C18H10ClN2O", "307.06305": "Theoretical m/z 307.063282, Mass diff 0 (0.75 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C3=CN=CC=C3, Annotation [C18H13ClN2O-H]+, Rule of HR True", "325.02911": "Theoretical m/z 325.029929, Mass diff 0 (0 ppm), Formula C18H11Cl2N2", "342.03207": "Theoretical m/z 342.032105, Mass diff 0 (0.1 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C=3C=CC=NC=3Cl, Annotation [C18H12Cl2N2O]+, Rule of HR False"}, "num_peaks": "46", "compound_name": "Boscalid", "retention_time": null, "retention_index": 2830.2, "precursor_mz": 342.03207, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[76.01814, 10582415.0], [84.98389, 1935522.0], [87.02291, 1737018.0], [94.02873, 7383369.0], [95.08548, 1824911.0], [111.11678, 1579215.0], [111.99476, 41749140.0], [112.99812, 5925957.0], [113.99184, 16379348.0], [114.04636, 1426646.0], [115.05416, 1645781.0], [130.00532, 1967671.0], [138.04636, 2105353.0], [139.05418, 12504047.0], [139.98964, 132083136.0], [140.04935, 7393068.0], [140.99293, 8896231.0], [141.98671, 40299688.0], [142.99008, 1800805.0], [150.04628, 1338520.0], [152.06192, 1795807.0], [164.04933, 1773901.0], [166.06508, 15334133.0], [167.07283, 19326010.0], [168.07613, 2184450.0], [201.03388, 4933660.0], [202.0417, 3153368.0], [203.03085, 2278382.0], [204.03365, 14039655.0], [205.0369, 1603450.0], [206.03064, 4100392.0], [230.03665, 10106663.0], [231.03989, 1716098.0], [232.03372, 2693833.0], [271.08636, 2378171.0], [305.04742, 1524045.0], [307.06305, 18464352.0], [308.06641, 3455549.0], [309.06009, 5247268.0], [325.02911, 5033886.0], [327.02606, 2646276.0], [342.03207, 60513996.0], [343.03546, 12110831.0], [344.02899, 39416760.0], [345.03244, 6461329.0], [346.02585, 4806558.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H18ClF3N2O6", "inchikey": "JEDYYFXHPAIBGR-UHFFFAOYSA-N", "smiles": "CC(C)(C(=O)OCC=C)OC(=O)C1=C(C=CC(=C1)N2C(=O)C=C(N(C2=O)C)C(F)(F)F)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"82.02869": "Theoretical m/z 82.028741, Mass diff 0 (0.62 ppm), SMILES O=CC=CNC, Annotation [C4H7NO-3H]+, Rule of HR True", "123.99475": "Theoretical m/z 123.994851, Mass diff 0 (0.82 ppm), SMILES NC=1C=CC(=CC=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.99178": "Theoretical m/z 125.992208, Mass diff 0 (0 ppm), Formula C3H3ClF2N", "179.98451": "Theoretical m/z 179.984689, Mass diff 0 (1 ppm), SMILES O=CNC=1C=CC(=C(C=O)C=1)Cl, Annotation [C8H6ClNO2-3H]+, Rule of HR True", "181.98148": "Theoretical m/z 181.982037, Mass diff 0 (0 ppm), Formula C5H3ClF2NO2", "196.98735": "Theoretical m/z 196.987418, Mass diff 0 (0.34 ppm), SMILES O=CNC=1C=CC(=C(C=1)C(=O)O)Cl, Annotation [C8H6ClNO3-2H]+, Rule of HR False", "331.00891": "Theoretical m/z 331.009174, Mass diff 0 (0.8 ppm), SMILES O=CC=1C=C(C=CC=1Cl)N2C(=O)C=C(N(C2(=O))C)C(F)(F)F, Annotation [C13H8ClF3N2O3-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Butafenacil", "retention_time": null, "retention_index": 2741.7, "precursor_mz": 474.08041, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[82.02869, 5575546.0], [123.99475, 22355568.0], [125.99178, 7112878.0], [179.98451, 107604368.0], [180.98781, 9480369.0], [181.98148, 34751428.0], [182.98496, 3204502.0], [196.98735, 4067410.0], [331.00891, 290431168.0], [332.0123, 40438952.0], [333.00571, 93260048.0], [334.00922, 12213344.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17ClN4", "inchikey": "HZJKXKUJVSEEFU-UHFFFAOYSA-N", "smiles": "CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"67.05419": "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7", "75.02291": "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "82.03995": "Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True", "89.03854": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "99.02285": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03854": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "102.04636": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05416": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "113.03848": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "114.03379": "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06197": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "122.99952": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.0152": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "128.04938": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "129.06972": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "137.0152": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "140.04936": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05716": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "141.06975": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.08548": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "144.09331": "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12", "149.01529": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "150.01045": "Theoretical m/z 150.010502, Mass diff 0 (0.34 ppm), SMILES N#CCC1=CC=C(C=C1)Cl, Annotation [C8H6ClN-H]+, Rule of HR True", "151.03084": "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl", "155.06024": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "164.026": "Theoretical m/z 164.026157, Mass diff 0 (0.96 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)C, Annotation [C9H8ClN-H]+, Rule of HR True", "170.09631": "Theoretical m/z 170.096429, Mass diff 0 (0.7 ppm), SMILES N#CC(C1=CC=CC=C1)CCCC, Annotation [C12H15N-3H]+, Rule of HR True", "178.04178": "Theoretical m/z 178.041797, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True", "179.06207": "Theoretical m/z 179.062204, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1CCCCC)Cl, Annotation [C11H15Cl-3H]+, Rule of HR True", "184.11198": "Theoretical m/z 184.112069, Mass diff 0 (0.49 ppm), SMILES N#CC(C1=CC=CC=C1)(C)CCCC, Annotation [C13H17N-3H]+, Rule of HR True", "192.03215": "Theoretical m/z 192.032297, Mass diff 0 (0.76 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CNN, Annotation [C9H10ClN3-3H]+, Rule of HR True", "206.07307": "Theoretical m/z 206.073108, Mass diff 0 (0.19 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CCCC, Annotation [C12H14ClN-H]+, Rule of HR True", "218.04797": "Theoretical m/z 218.047952, Mass diff 0 (0.08 ppm), SMILES N=1C=NN(C=1)CC(C2=CC=C(C=C2)Cl)C, Annotation [C11H12ClN3-3H]+, Rule of HR True", "245.05876": "Theoretical m/z 245.058857, Mass diff 0 (0.39 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)CN2N=CN=C2, Annotation [C12H11ClN4-H]+, Rule of HR True", "288.11359": "Theoretical m/z 288.113618, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(CN2N=CN=C2)CCCC, Annotation [C15H17ClN4]+, Rule of HR False"}, "num_peaks": "70", "compound_name": "Myclobutanil", "retention_time": null, "retention_index": 2197.7, "precursor_mz": 288.11359, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[67.05419, 896719.0], [75.02291, 1496786.0], [77.03853, 1199480.0], [82.03995, 7425222.0], [83.04775, 2551516.0], [89.03854, 1458188.0], [99.02285, 666513.0], [101.03854, 1466477.0], [102.04636, 3579008.0], [103.05416, 706009.0], [113.03848, 679938.0], [114.03379, 2628585.0], [115.05418, 4653828.0], [116.06197, 1639095.0], [117.06979, 896293.0], [122.99952, 2473776.0], [125.0152, 17011812.0], [126.01853, 1658755.0], [127.01221, 6991392.0], [128.04938, 10842621.0], [129.06972, 4488846.0], [130.07759, 670450.0], [136.00742, 1260442.0], [137.0152, 10490652.0], [138.01851, 1556720.0], [139.01221, 3999783.0], [140.04936, 2353825.0], [141.05716, 1052932.0], [141.06975, 1604814.0], [142.07767, 1093221.0], [143.08548, 4351266.0], [144.09331, 3838116.0], [149.01529, 1210166.0], [150.01045, 32701960.0], [151.03084, 5259864.0], [152.03859, 30460868.0], [153.04193, 3772260.0], [154.03566, 6962086.0], [155.06024, 1359284.0], [163.01825, 8436625.0], [164.026, 9636127.0], [165.01537, 3981659.0], [165.02953, 1337405.0], [166.02313, 3174668.0], [167.07288, 728301.0], [170.09631, 1366988.0], [171.10411, 3145556.0], [176.03871, 3654913.0], [177.03401, 1250622.0], [178.04178, 3141150.0], [179.02441, 64768152.0], [179.06207, 19659202.0], [180.0277, 7309216.0], [181.02135, 21176028.0], [181.05907, 6404916.0], [182.02467, 2366087.0], [182.06247, 814643.0], [184.11198, 2804486.0], [191.04959, 689840.0], [192.03215, 852731.0], [206.07307, 7049906.0], [207.07628, 809241.0], [208.06995, 2040189.0], [218.04797, 708456.0], [219.08092, 2120840.0], [220.08389, 665818.0], [245.05876, 13485711.0], [246.06206, 1734494.0], [247.05577, 4295750.0], [288.11359, 1245660.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H18N2O4", "inchikey": "UWVQIROCRJWDKL-UHFFFAOYSA-N", "smiles": "CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"69.06982": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "77.03852": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04638": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "79.05419": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "89.03854": "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True", "90.04642": "Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05418": "Theoretical m/z 91.054226, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True", "93.06982": "Theoretical m/z 93.069876, Mass diff 0 (0.6 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8+H]+, Rule of HR True", "102.04633": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05415": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.062": "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-2H]+, Rule of HR False", "105.06986": "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "111.04408": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06985": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.0651": "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "128.06192": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.0697": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "130.06508": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.07288": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", "132.08066": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "134.09628": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "135.08022": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "145.07588": "Theoretical m/z 145.076018, Mass diff 0 (0.95 ppm), SMILES C1=CC(=C(NNC)C(=C1)C)C, Annotation [C9H14N2-5H]+, Rule of HR True", "146.05986": "Theoretical m/z 146.060037, Mass diff 0 (1.21 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-3H]+, Rule of HR True", "147.06786": "Theoretical m/z 147.067862, Mass diff 0 (0.01 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-2H]+, Rule of HR False", "148.07556": "Theoretical m/z 148.075687, Mass diff 0 (0.86 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-H]+, Rule of HR True", "159.09158": "Theoretical m/z 159.091674, Mass diff 0 (0.59 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-5H]+, Rule of HR True", "160.07562": "Theoretical m/z 160.075693, Mass diff 0 (0.45 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True", "161.10715": "Theoretical m/z 161.107324, Mass diff 0 (1.08 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-3H]+, Rule of HR True", "162.05467": "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2", "163.09906": "Theoretical m/z 163.099168, Mass diff 0 (0.66 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO]+, Rule of HR False", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "166.06506": "Theoretical m/z 166.062994, Mass diff -0.003 (0 ppm), Formula C9H10O3", "167.07286": "Theoretical m/z 167.070819, Mass diff -0.003 (0 ppm), Formula C9H11O3", "168.08078": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "180.08075": "Theoretical m/z 180.08078, Mass diff 0 (-0.17 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.08859": "Theoretical m/z 181.086469, Mass diff -0.003 (0 ppm), Formula C10H13O3", "182.07265": "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O", "184.07555": "Theoretical m/z 184.076239, Mass diff 0 (0 ppm), Formula C12H10NO", "192.10182": "Theoretical m/z 192.101902, Mass diff 0 (0.43 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True", "210.06743": "Theoretical m/z 210.06808, Mass diff 0 (0 ppm), Formula C14H10O2", "211.07071": "Theoretical m/z 211.071882, Mass diff 0.001 (0 ppm), Formula C9H11N2O4", "233.09195": "Theoretical m/z 233.092075, Mass diff 0 (0.54 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)N2C(=O)OCC2, Annotation [C12H14N2O3-H]+, Rule of HR True", "278.12595": "Theoretical m/z 278.126099, Mass diff 0 (0.54 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC=2C)C, Annotation [C14H18N2O4]+, Rule of HR False"}, "num_peaks": "53", "compound_name": "Oxadixyl", "retention_time": null, "retention_index": 2295.7, "precursor_mz": 278.12595, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[69.06982, 351653.0], [77.03852, 4395674.0], [78.04638, 1645440.0], [79.05419, 2422068.0], [89.03854, 1823832.0], [90.04642, 1289737.0], [91.05418, 14251144.0], [92.0575, 2244859.0], [93.06982, 1761888.0], [102.04633, 1016028.0], [103.05415, 4273132.0], [104.062, 1304268.0], [105.06986, 10250152.0], [106.07317, 2086755.0], [111.04408, 445252.0], [115.05416, 1310980.0], [117.06985, 3663466.0], [118.0651, 7673890.0], [120.05232, 11488664.0], [128.06192, 483083.0], [129.0697, 681267.0], [130.06508, 2327286.0], [131.07288, 4059158.0], [132.08066, 32581854.0], [133.08403, 5657732.0], [134.09628, 2352150.0], [135.08022, 392767.0], [145.07588, 2189940.0], [146.05986, 1978777.0], [147.06786, 936646.0], [148.07556, 600683.0], [159.09158, 750467.0], [160.07562, 474930.0], [161.10715, 505403.0], [162.05467, 443254.0], [163.09906, 9484442.0], [164.10254, 2538291.0], [165.06981, 371812.0], [166.06506, 332760.0], [167.07286, 821481.0], [168.08078, 660283.0], [180.08075, 414341.0], [181.08859, 1479163.0], [182.07265, 1471012.0], [184.07555, 357407.0], [192.10182, 375980.0], [206.10471, 492709.0], [209.01163, 349743.0], [210.06743, 354992.0], [211.07071, 2587974.0], [228.09721, 797010.0], [233.09195, 6278266.0], [278.12595, 393616.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H16F3NO4", "inchikey": "IBSNKSODLGJUMQ-SDNWHVSQSA-N", "smiles": "COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "76.03074": "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04638": "Theoretical m/z 78.046403, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "89.03854": "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True", "90.04641": "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05421": "Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True", "102.04636": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06986": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.0412": "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O", "119.0491": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "126.0149": "Theoretical m/z 126.014978, Mass diff 0 (0.62 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-3H]+, Rule of HR True", "127.02271": "Theoretical m/z 127.022803, Mass diff 0 (0.73 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-2H]+, Rule of HR False", "128.06195": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.03339": "Theoretical m/z 129.03404, Mass diff 0 (0 ppm), Formula C9H5O", "130.04129": "Theoretical m/z 130.041317, Mass diff 0 (0.21 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-4H]+, Rule of HR False", "131.04907": "Theoretical m/z 131.049142, Mass diff 0 (0.55 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-3H]+, Rule of HR True", "133.06468": "Theoretical m/z 133.064792, Mass diff 0 (0.84 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-H]+, Rule of HR True", "143.04915": "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O", "144.02556": "Theoretical m/z 144.025547, Mass diff 0 (0.09 ppm), SMILES FC(F)C1=NC(O)=CC=C1, Annotation [C6H5F2NO-H]+, Rule of HR True", "145.06473": "Theoretical m/z 145.064798, Mass diff 0 (0.47 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True", "146.07242": "Theoretical m/z 146.072623, Mass diff 0 (1.39 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-2H]+, Rule of HR False", "147.02885": "Theoretical m/z 147.029038, Mass diff 0 (1.28 ppm), SMILES FC(F)(F)C1=NC=CC=C1, Annotation [C6H4F3N]+, Rule of HR False", "147.08023": "Theoretical m/z 147.080448, Mass diff 0 (1.48 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True", "157.02832": "Theoretical m/z 157.028954, Mass diff 0 (0 ppm), Formula C10H5O2", "158.03619": "Theoretical m/z 158.036236, Mass diff 0 (0.29 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-4H]+, Rule of HR False", "161.05965": "Theoretical m/z 161.059711, Mass diff 0 (0.38 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-H]+, Rule of HR True", "173.05965": "Theoretical m/z 173.059701, Mass diff 0 (0.3 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2-3H]+, Rule of HR True", "177.09091": "Theoretical m/z 177.091001, Mass diff 0 (0.52 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2+H]+, Rule of HR True", "189.05454": "Theoretical m/z 189.05462, Mass diff 0 (0.42 ppm), SMILES O=C(O)C(=COC)C1=CC=CC=C1C, Annotation [C11H12O3-3H]+, Rule of HR True", "204.07812": "Theoretical m/z 204.078101, Mass diff 0 (0.09 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-2H]+, Rule of HR False", "205.08597": "Theoretical m/z 205.085926, Mass diff 0 (0.22 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-H]+, Rule of HR True", "234.05487": "Theoretical m/z 234.055503, Mass diff 0 (0 ppm), Formula C15H8NO2", "247.06032": "Theoretical m/z 247.058204, Mass diff -0.003 (0 ppm), Formula C11H10F3O3", "256.05676": "Theoretical m/z 256.057395, Mass diff 0 (0 ppm), Formula C15H8F2NO", "266.08096": "Theoretical m/z 266.08117, Mass diff 0 (0.79 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=CC=CC=2, Annotation [C16H15NO3-3H]+, Rule of HR True", "275.05502": "Theoretical m/z 275.055248, Mass diff 0 (0.83 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=C))=CC=C2, Annotation [C15H12F3NO-4H]+, Rule of HR False", "292.05771": "Theoretical m/z 292.057977, Mass diff 0 (0.91 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=CO))=CC=C2, Annotation [C15H12F3NO2-3H]+, Rule of HR True", "303.05005": "Theoretical m/z 303.050152, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-4H]+, Rule of HR False", "306.07373": "Theoretical m/z 306.073627, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-H]+, Rule of HR True", "316.07794": "Theoretical m/z 316.077966, Mass diff 0 (0.08 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)F, Annotation [C17H15F2NO3-3H]+, Rule of HR True", "320.0527": "Theoretical m/z 320.052911, Mass diff 0 (0.66 ppm), SMILES O=CC(=CO)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO3-3H]+, Rule of HR True"}, "num_peaks": "61", "compound_name": "Picoxystrobin", "retention_time": null, "retention_index": 2105.4, "precursor_mz": 367.1023, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[75.02293, 2328129.0], [76.03074, 1954791.0], [77.03854, 8824547.0], [78.04638, 1738751.0], [89.03854, 6480594.0], [90.04641, 3818367.0], [91.05421, 10647436.0], [93.02094, 1731268.0], [102.04636, 15287196.0], [103.05417, 35887928.0], [104.05753, 4204220.0], [105.06986, 1991948.0], [114.04632, 2434117.0], [115.05418, 42630112.0], [116.05752, 7919551.0], [117.06979, 30539000.0], [118.0412, 9786528.0], [119.0491, 3110811.0], [126.0149, 2903567.0], [127.02271, 3746808.0], [128.06195, 5983250.0], [129.03339, 18719600.0], [130.04129, 8340270.0], [131.04907, 26983126.0], [132.05238, 3784774.0], [133.06468, 2632403.0], [135.02893, 2636268.0], [143.04915, 2207225.0], [144.02556, 2735227.0], [145.06473, 159753008.0], [146.06805, 21593294.0], [146.07242, 40491364.0], [147.02885, 3221252.0], [147.07585, 5120249.0], [147.08023, 8429315.0], [157.02832, 9271239.0], [158.03619, 2903189.0], [161.05965, 10743549.0], [172.0518, 20046408.0], [173.05965, 37334512.0], [174.063, 5367039.0], [177.09091, 3116538.0], [189.05454, 24535516.0], [190.05778, 3239694.0], [204.07812, 28421564.0], [205.08597, 7240550.0], [234.05487, 5081226.0], [247.06032, 2987748.0], [248.06845, 2100836.0], [256.05676, 4694080.0], [266.08096, 2706251.0], [275.05502, 8534991.0], [276.06357, 5683552.0], [292.05771, 3766784.0], [303.05005, 65795372.0], [304.05344, 10952092.0], [306.07373, 1680585.0], [316.07794, 1735931.0], [320.0527, 3215687.0], [335.07614, 78578832.0], [336.07941, 13873252.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H30O5", "inchikey": "FIPWRIJSWJWJAI-UHFFFAOYSA-N", "smiles": "CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.0385": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05417": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "89.05964": "Theoretical m/z 89.059703, Mass diff 0 (0.71 ppm), SMILES O(C)CCOC, Annotation [C4H10O2-H]+, Rule of HR True", "91.05417": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06982": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "103.05413": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06981": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04906": "Theoretical m/z 107.049141, Mass diff 0 (-0.76 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05411": "Theoretical m/z 115.054229, Mass diff 0 (1.03 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-5H]+, Rule of HR True", "117.06977": "Theoretical m/z 117.069879, Mass diff 0 (0.93 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-3H]+, Rule of HR True", "119.08542": "Theoretical m/z 119.085529, Mass diff 0 (0.92 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-H]+, Rule of HR True", "129.06972": "Theoretical m/z 129.069869, Mass diff 0 (1.16 ppm), SMILES C1=CC=C(C(=C1)C)CCC, Annotation [C10H14-5H]+, Rule of HR True", "131.04904": "Theoretical m/z 131.049148, Mass diff 0 (0.82 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-5H]+, Rule of HR True", "133.06465": "Theoretical m/z 133.064798, Mass diff 0 (1.11 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-3H]+, Rule of HR True", "135.04388": "Theoretical m/z 135.044056, Mass diff 0 (1.3 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2-H]+, Rule of HR True", "135.08026": "Theoretical m/z 135.080448, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-H]+, Rule of HR True", "136.05176": "Theoretical m/z 136.051881, Mass diff 0 (0.89 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2]+, Rule of HR False", "145.0647": "Theoretical m/z 145.064788, Mass diff 0 (0.61 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-5H]+, Rule of HR True", "146.07248": "Theoretical m/z 146.072613, Mass diff 0 (0.91 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-4H]+, Rule of HR False", "147.08028": "Theoretical m/z 147.080438, Mass diff 0 (1.07 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-3H]+, Rule of HR True", "148.05167": "Theoretical m/z 148.051876, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-4H]+, Rule of HR False", "149.05957": "Theoretical m/z 149.059701, Mass diff 0 (0.88 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-3H]+, Rule of HR True", "161.05957": "Theoretical m/z 161.059707, Mass diff 0 (0.85 ppm), SMILES OC1=CC=C(C(=C1)CO)CCC, Annotation [C10H14O2-5H]+, Rule of HR True", "162.06734": "Theoretical m/z 162.067526, Mass diff 0 (1.15 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2-2H]+, Rule of HR False", "163.03882": "Theoretical m/z 163.038965, Mass diff 0 (0.89 ppm), SMILES OCC1=CC=2OCOC=2(C=C1C), Annotation [C9H10O3-3H]+, Rule of HR True", "164.08301": "Theoretical m/z 164.083176, Mass diff 0 (1.01 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2]+, Rule of HR False", "165.09085": "Theoretical m/z 165.091001, Mass diff 0 (0.92 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2+H]+, Rule of HR True", "175.07539": "Theoretical m/z 175.075362, Mass diff 0 (0.16 ppm), SMILES OCC1=CC(OC)=CC=C1CCC, Annotation [C11H16O2-5H]+, Rule of HR True", "176.08305": "Theoretical m/z 176.083182, Mass diff 0 (0.75 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-2H]+, Rule of HR False", "177.09068": "Theoretical m/z 177.091007, Mass diff 0 (1.85 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-H]+, Rule of HR True", "191.07005": "Theoretical m/z 191.070266, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=CC=1(O))CCC)COC, Annotation [C11H16O3-5H]+, Rule of HR True", "193.0858": "Theoretical m/z 193.085926, Mass diff 0 (0.65 ppm), SMILES OCC1=CC=2OCOC=2(C=C1CCC), Annotation [C11H14O3-H]+, Rule of HR True"}, "num_peaks": "37", "compound_name": "Piperonyl butoxide", "retention_time": null, "retention_index": 2431.9, "precursor_mz": 338.20828, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.0385, 8634896.0], [79.05417, 4426060.0], [89.05964, 11234726.0], [91.05417, 25703498.0], [93.06982, 3703829.0], [103.05413, 8160772.0], [105.06981, 4193728.0], [107.04906, 6274033.0], [115.05411, 6119153.0], [117.06977, 20361802.0], [118.07756, 34006672.0], [119.08542, 42684624.0], [120.08876, 4007436.0], [129.06972, 5998646.0], [131.04904, 38356528.0], [132.05238, 4272917.0], [133.06465, 4619666.0], [135.04388, 18947700.0], [135.08026, 4536418.0], [136.05176, 4704696.0], [145.0647, 29094114.0], [146.07248, 32331390.0], [147.08028, 37996860.0], [148.05167, 8523160.0], [149.05957, 69723600.0], [150.0629, 6700390.0], [161.05957, 43727944.0], [162.06734, 8726489.0], [163.03882, 10274819.0], [164.08301, 3430856.0], [165.09085, 3876032.0], [175.07539, 27978174.0], [176.08305, 328996704.0], [177.09068, 92861648.0], [178.09392, 10456736.0], [191.07005, 7864348.0], [193.0858, 17605496.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "smiles": "CCNC1=NC(=NC(=N1)OC)NC(C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"68.02425": "Theoretical m/z 68.024322, Mass diff 0 (1.05 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True", "69.00823": "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O", "69.06978": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07763": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.06027": "Theoretical m/z 71.060375, Mass diff 0 (1.48 ppm), SMILES N=CNCC, Annotation [C3H8N2-H]+, Rule of HR True", "71.08543": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "82.03989": "Theoretical m/z 82.040522, Mass diff 0 (0 ppm), Formula C3H4N3", "83.06025": "Theoretical m/z 83.060373, Mass diff 0 (1.48 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True", "84.04431": "Theoretical m/z 84.044939, Mass diff 0 (0 ppm), Formula C4H6NO", "85.07592": "Theoretical m/z 85.076023, Mass diff 0 (1.21 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "85.10107": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "86.03476": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "94.00348": "Theoretical m/z 94.004137, Mass diff 0 (0 ppm), Formula C3N3O", "96.05549": "Theoretical m/z 96.05562, Mass diff 0 (1.35 ppm), SMILES N=CN=CNCC, Annotation [C4H9N3-3H]+, Rule of HR True", "97.07593": "Theoretical m/z 97.076021, Mass diff 0 (0.93 ppm), SMILES N=CNC(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True", "97.1011": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "98.03468": "Theoretical m/z 98.03489, Mass diff 0 (2.15 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-3H]+, Rule of HR True", "100.05038": "Theoretical m/z 100.050541, Mass diff 0 (1.6 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "111.05381": "Theoretical m/z 111.055838, Mass diff 0.001 (0 ppm), Formula C5H7N2O", "112.05038": "Theoretical m/z 112.050535, Mass diff 0 (1.38 ppm), SMILES N=1C=NC(=NC=1)OC, Annotation [C4H5N3O+H]+, Rule of HR True", "115.08643": "Theoretical m/z 115.086589, Mass diff 0 (1.39 ppm), SMILES N(=COC)CNCC, Annotation [C5H12N2O-H]+, Rule of HR True", "125.04565": "Theoretical m/z 125.045787, Mass diff 0 (1.1 ppm), SMILES N1=CN=C(N=C1OC)N, Annotation [C4H6N4O-H]+, Rule of HR True", "126.06599": "Theoretical m/z 126.066186, Mass diff 0 (1.56 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True", "128.08162": "Theoretical m/z 128.081836, Mass diff 0 (1.69 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-H]+, Rule of HR True", "136.08676": "Theoretical m/z 136.088815, Mass diff 0.002 (0 ppm), Formula C9H12O", "138.07719": "Theoretical m/z 138.077427, Mass diff 0 (1.71 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5-H]+, Rule of HR True", "139.08504": "Theoretical m/z 139.085252, Mass diff 0 (1.52 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5]+, Rule of HR False", "140.05649": "Theoretical m/z 140.05669, Mass diff 0 (1.43 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O-H]+, Rule of HR True", "142.07219": "Theoretical m/z 142.07234, Mass diff 0 (1.06 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07689": "Theoretical m/z 153.077091, Mass diff 0 (1.31 ppm), SMILES N1=CN=C(N=C1OC)NCC, Annotation [C6H10N4O-H]+, Rule of HR True", "154.07208": "Theoretical m/z 154.07233, Mass diff 0 (1.62 ppm), SMILES N=1C(=NC(=NC=1N)NC)OC, Annotation [C5H9N5O-H]+, Rule of HR True", "167.09265": "Theoretical m/z 167.092731, Mass diff 0 (0.49 ppm), SMILES N=1C=NC(=NC=1OC)NC(C)C, Annotation [C7H12N4O-H]+, Rule of HR True", "168.08786": "Theoretical m/z 168.087986, Mass diff 0 (0.75 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-H]+, Rule of HR True", "178.10844": "Theoretical m/z 178.108713, Mass diff 0 (1.53 ppm), SMILES N1=CN=C(N=C1NC)NC(C)(C)C, Annotation [C8H15N5-3H]+, Rule of HR True", "182.1035": "Theoretical m/z 182.103641, Mass diff 0 (0.78 ppm), SMILES N1=C(N=C(N=C1N)NC(C)C)OC, Annotation [C7H13N5O-H]+, Rule of HR True", "193.1082": "Theoretical m/z 193.108936, Mass diff 0 (0 ppm), Formula C9H13N4O", "194.1035": "Theoretical m/z 194.103631, Mass diff 0 (0.68 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)C)OC, Annotation [C8H15N5O-3H]+, Rule of HR True", "208.1191": "Theoretical m/z 208.119835, Mass diff 0 (0 ppm), Formula C9H14N5O", "210.13466": "Theoretical m/z 210.134937, Mass diff 0 (1.32 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)(C)C)OC, Annotation [C9H17N5O-H]+, Rule of HR True", "225.15813": "Theoretical m/z 225.158417, Mass diff 0 (1.28 ppm), SMILES N1=C(N=C(N=C1NCC)NC(C)(C)C)OC, Annotation [C10H19N5O]+, Rule of HR False"}, "num_peaks": "49", "compound_name": "Terbumeton", "retention_time": null, "retention_index": 1721.0, "precursor_mz": 225.15813, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[68.02425, 3241046.0], [69.00823, 3203208.0], [69.06978, 3909390.0], [70.07763, 1072539.0], [71.06027, 1689189.0], [71.08543, 2489219.0], [82.03989, 1400733.0], [83.06025, 5056684.0], [84.04431, 3992539.0], [85.07592, 3659791.0], [85.10107, 4592372.0], [86.03476, 1565340.0], [94.00348, 864633.0], [96.05549, 3999113.0], [97.07593, 2157009.0], [97.1011, 2550219.0], [97.55536, 4262068.0], [98.03468, 2477155.0], [100.05038, 5870352.0], [111.05381, 10995317.0], [112.05038, 6452725.0], [115.08643, 2005076.0], [125.04565, 1571803.0], [126.05344, 3163076.0], [126.06599, 13275853.0], [127.06927, 1662572.0], [128.08162, 3016184.0], [136.08676, 3432391.0], [138.07719, 985622.0], [139.08504, 2703774.0], [140.05649, 5166549.0], [141.06429, 13562389.0], [142.07219, 1312876.0], [153.07689, 2262792.0], [154.07208, 45041368.0], [155.07546, 3578896.0], [167.09265, 1983993.0], [168.08786, 16019429.0], [169.09558, 80798384.0], [170.09889, 9169392.0], [178.10844, 885857.0], [182.1035, 1734943.0], [183.11128, 841088.0], [193.1082, 2034351.0], [194.1035, 1309275.0], [208.1191, 2368034.0], [210.13466, 83269656.0], [211.13805, 9524882.0], [225.15813, 7356352.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22O6", "inchikey": "JUVIOZPCNVVQFO-HBGVWJBISA-N", "smiles": "CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03855": "Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "80.06201": "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.0542": "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True", "94.0777": "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10", "95.08548": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.10114": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "102.04626": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06198": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06984": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07767": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.08549": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "109.10116": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "113.13238": "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17", "115.05415": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.1011": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11671": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "129.06972": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08545": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.10109": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.03607": "Theoretical m/z 134.036231, Mass diff 0 (1.2 ppm), SMILES OC1=CC=CC=2OCCC1=2, Annotation [C8H8O2-2H]+, Rule of HR False", "135.11671": "Theoretical m/z 135.116821, Mass diff 0 (-0.82 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "137.1324": "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17", "147.06545": "Theoretical m/z 147.065734, Mass diff 0 (0 ppm), Formula C6H11O4", "147.11674": "Theoretical m/z 147.116819, Mass diff 0 (0.54 ppm), SMILES C=C(C)CCC=1C=CC=CC=1, Annotation [C11H14+H]+, Rule of HR True", "149.05959": "Theoretical m/z 149.059706, Mass diff 0 (0.78 ppm), SMILES O=CC=1C=CC=2OCCC=2(C=1), Annotation [C9H8O2+H]+, Rule of HR True", "149.13243": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "151.14806": "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19", "161.05957": "Theoretical m/z 161.059711, Mass diff 0 (0.88 ppm), SMILES OC1=CC=CC=2OC(C=C)CC1=2, Annotation [C10H10O2-H]+, Rule of HR True", "161.1324": "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17", "163.14803": "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19", "169.10126": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "173.13254": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.03886": "Theoretical m/z 175.038975, Mass diff 0 (0.66 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-7H]+, Rule of HR True", "175.14809": "Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19", "176.04684": "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-6H]+, Rule of HR False", "177.05456": "Theoretical m/z 177.054626, Mass diff 0 (0.37 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-5H]+, Rule of HR True", "179.17934": "Theoretical m/z 179.179976, Mass diff 0 (0 ppm), Formula C13H23", "191.07013": "Theoretical m/z 191.070276, Mass diff 0 (0.76 ppm), SMILES O(C=1C=C2OCCCC2(=CC=1(OC)))C, Annotation [C11H14O3-3H]+, Rule of HR True", "191.17928": "Theoretical m/z 191.179976, Mass diff 0 (0 ppm), Formula C14H23", "209.01137": "Theoretical m/z 209.008613, Mass diff -0.003 (0 ppm), Formula C9H5O6", "225.04286": "Theoretical m/z 225.039913, Mass diff -0.003 (0 ppm), Formula C10H9O6", "394.1413": "Theoretical m/z 394.141084, Mass diff 0 (0.55 ppm), SMILES O=C3C=5C=CC=1OC(C(=C)C)CC=1C=5(OC4COC2=CC(OC)=C(OC)C=C2C34), Annotation [C23H22O6]+, Rule of HR False"}, "num_peaks": "75", "compound_name": "Rotenone", "retention_time": null, "retention_index": 3213.7, "precursor_mz": 394.1413, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03855, 333858.0], [80.06201, 174363.0], [81.06986, 689261.0], [91.0542, 248058.0], [93.06988, 428032.0], [94.0777, 521220.0], [95.08548, 2166568.0], [97.10114, 635685.0], [98.10448, 225622.0], [102.04626, 138233.0], [103.05417, 446411.0], [104.06198, 159439.0], [105.06984, 240809.0], [106.07767, 250151.0], [107.08549, 394453.0], [109.10116, 430757.0], [110.10895, 398608.0], [112.12008, 208757.0], [113.13238, 356689.0], [115.05415, 232492.0], [121.1011, 760739.0], [123.11671, 484163.0], [126.13575, 211181.0], [129.06972, 135363.0], [131.08545, 516042.0], [133.10109, 244375.0], [134.03607, 163965.0], [135.11671, 153371.0], [136.12456, 468881.0], [137.1324, 185111.0], [138.1402, 500997.0], [147.06545, 575314.0], [147.11674, 486678.0], [149.05959, 557450.0], [149.13243, 1054182.0], [151.14806, 319378.0], [161.05957, 402959.0], [161.1324, 333876.0], [163.14803, 135078.0], [169.10126, 135197.0], [173.13254, 136599.0], [175.03886, 133182.0], [175.14809, 319855.0], [176.04684, 141719.0], [177.05456, 2532605.0], [179.17934, 261839.0], [181.19492, 267817.0], [184.08824, 134300.0], [191.07013, 7441212.0], [191.17928, 492541.0], [192.07793, 12469603.0], [193.08139, 1272201.0], [207.21068, 141538.0], [208.03099, 189864.0], [209.01137, 347181.0], [209.22642, 201961.0], [210.23418, 133566.0], [217.1951, 134636.0], [225.04286, 219970.0], [233.22633, 181135.0], [235.24205, 258281.0], [249.25755, 153322.0], [259.24197, 188776.0], [266.9989, 167096.0], [267.99851, 144434.0], [334.35998, 139131.0], [341.01746, 175825.0], [355.06952, 158517.0], [371.36783, 165968.0], [373.38281, 207009.0], [394.1413, 2272460.0], [395.1441, 542636.0], [400.98468, 216548.0], [454.45151, 134526.0], [474.51309, 205759.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H14Cl2N2O", "inchikey": "PZBPKYOVPCNPJY-UHFFFAOYSA-N", "smiles": "C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"75.0229": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05418": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "102.04635": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "107.04907": "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.98389": "Theoretical m/z 108.983957, Mass diff 0 (0.61 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "109.06478": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "110.99952": "Theoretical m/z 110.999607, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06194": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "121.06469": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.99949": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.01503": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "129.04456": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "129.06973": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "135.08028": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "137.00261": "Theoretical m/z 137.00274, Mass diff 0 (0 ppm), Formula C10HO", "137.01515": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "158.97618": "Theoretical m/z 158.976276, Mass diff 0 (0.6 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "168.06816": "Theoretical m/z 168.068748, Mass diff 0 (0 ppm), Formula C11H8N2", "172.95552": "Theoretical m/z 172.955545, Mass diff 0 (0.14 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True", "176.02592": "Theoretical m/z 176.026702, Mass diff 0 (0 ppm), Formula C10H7ClN", "203.0369": "Theoretical m/z 203.037057, Mass diff 0 (0.77 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-3H]+, Rule of HR True", "205.0527": "Theoretical m/z 205.052707, Mass diff 0 (0.04 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-H]+, Rule of HR True", "215.00235": "Theoretical m/z 215.002491, Mass diff 0 (0.65 ppm), SMILES O(CC=C)CC=1C=CC(=CC=1Cl)Cl, Annotation [C10H10Cl2O-H]+, Rule of HR True", "240.02145": "Theoretical m/z 240.021561, Mass diff 0 (0.46 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC(=CC=2Cl)Cl, Annotation [C11H10Cl2N2]+, Rule of HR False", "242.01862": "Theoretical m/z 242.013944, Mass diff -0.005 (0 ppm), Formula C11H10Cl2NO", "261.07886": "Theoretical m/z 261.078907, Mass diff 0 (0.18 ppm), SMILES N=1C=CN(C=1)CC(OCC=C)C=2C=CC=CC=2Cl, Annotation [C14H15ClN2O-H]+, Rule of HR True"}, "num_peaks": "57", "compound_name": "Enilconazole", "retention_time": null, "retention_index": 2158.3, "precursor_mz": 296.04837, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[73.02836, 73657.0], [75.0229, 161867.0], [81.06986, 395055.0], [89.03851, 143930.0], [91.05418, 138031.0], [99.0229, 150607.0], [99.04401, 151683.0], [101.05967, 70822.0], [102.04635, 330642.0], [107.04907, 84083.0], [108.98389, 120657.0], [109.06478, 121521.0], [110.99952, 115449.0], [114.0675, 83323.0], [115.05416, 243185.0], [116.06194, 88022.0], [121.06469, 142820.0], [122.99949, 107011.0], [125.01503, 108832.0], [125.05963, 121195.0], [129.04456, 97108.0], [129.06973, 125514.0], [135.08028, 80772.0], [136.00735, 190434.0], [137.00261, 187307.0], [137.01515, 435766.0], [138.9996, 254822.0], [139.01216, 205093.0], [140.04935, 90315.0], [149.02325, 151483.0], [158.97618, 1442028.0], [159.9796, 102208.0], [160.97324, 879113.0], [161.97655, 118529.0], [162.97024, 178419.0], [168.06816, 142765.0], [171.98398, 752238.0], [172.95552, 6895678.0], [173.95883, 996626.0], [173.98106, 456146.0], [174.95252, 4388656.0], [175.95584, 550967.0], [176.02592, 214400.0], [176.94954, 729650.0], [189.00444, 83937.0], [203.0369, 512942.0], [205.0527, 458732.0], [207.04964, 87725.0], [215.00235, 3063703.0], [216.0058, 271659.0], [216.9995, 2029979.0], [218.00275, 209716.0], [218.99651, 393925.0], [225.09052, 149396.0], [240.02145, 234586.0], [242.01862, 119773.0], [261.07886, 181976.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H6N2OS2", "inchikey": "UELITFHSCLAHKR-UHFFFAOYSA-N", "smiles": "CSC(=O)C1=C2C(=CC=C1)N=NS2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"68.97928": "Theoretical m/z 68.979896, Mass diff 0 (0 ppm), Formula C3HS", "75.0229": "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "80.97931": "Theoretical m/z 80.979896, Mass diff 0 (0 ppm), Formula C4HS", "92.97931": "Theoretical m/z 92.979896, Mass diff 0 (0 ppm), Formula C5HS", "94.99492": "Theoretical m/z 94.995546, Mass diff 0 (0 ppm), Formula C5H3S", "104.97932": "Theoretical m/z 104.979346, Mass diff 0 (0.25 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-5H]+, Rule of HR True", "106.9949": "Theoretical m/z 106.994996, Mass diff 0 (0.9 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-3H]+, Rule of HR True", "121.01053": "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S", "134.98975": "Theoretical m/z 134.989908, Mass diff 0 (1.17 ppm), SMILES O=C(C1=CC=CC=C1)S, Annotation [C7H6OS-3H]+, Rule of HR True", "138.9669": "Theoretical m/z 138.967617, Mass diff 0 (0 ppm), Formula C6H3S2", "149.00546": "Theoretical m/z 149.005563, Mass diff 0 (0.69 ppm), SMILES O=C(C1=CC=CC=C1)SC, Annotation [C8H8OS-3H]+, Rule of HR True", "152.98254": "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2", "166.96188": "Theoretical m/z 166.961984, Mass diff 0 (0.62 ppm), SMILES O=C(C=1C=CC=CC=1S)S, Annotation [C7H6OS2-3H]+, Rule of HR True", "180.97748": "Theoretical m/z 180.97764, Mass diff 0 (0.88 ppm), SMILES O=C(C=1C=CC=CC=1S)SC, Annotation [C8H8OS2-3H]+, Rule of HR True"}, "num_peaks": "35", "compound_name": "Acibenzolar-S-methyl", "retention_time": null, "retention_index": 1900.6, "precursor_mz": 189.06958, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[68.97928, 1441748.0], [75.0229, 643516.0], [77.03851, 468733.0], [80.97931, 3020607.0], [81.98711, 777270.0], [92.97931, 665013.0], [94.99492, 3446460.0], [104.97932, 519192.0], [105.98711, 770082.0], [106.9949, 11428787.0], [108.00269, 4021920.0], [108.99075, 855865.0], [109.10111, 489586.0], [110.01839, 451700.0], [121.01053, 1777947.0], [134.98975, 13126589.0], [135.9976, 7709681.0], [136.98555, 1188804.0], [137.99333, 451583.0], [138.9669, 7238242.0], [139.97026, 432759.0], [140.96266, 636458.0], [147.08026, 869596.0], [149.00546, 1296694.0], [152.98254, 11104459.0], [153.99037, 2129880.0], [154.97833, 1067059.0], [166.96188, 7186869.0], [167.96518, 649601.0], [168.95763, 673209.0], [180.97748, 35170308.0], [181.98511, 18940586.0], [182.97327, 4613394.0], [183.98112, 1579728.0], [189.06958, 567394.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H24N4O3S", "inchikey": "DSKJPMWIHSOYEA-UHFFFAOYSA-N", "smiles": "CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"68.02428": "Theoretical m/z 68.024322, Mass diff 0 (0.61 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True", "69.06982": "Theoretical m/z 69.069879, Mass diff 0 (0.85 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True", "71.08547": "Theoretical m/z 71.085529, Mass diff 0 (0.83 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True", "80.04942": "Theoretical m/z 80.049476, Mass diff 0 (0.7 ppm), SMILES NC(=CCC)C, Annotation [C5H11N-5H]+, Rule of HR True", "81.04468": "Theoretical m/z 81.044723, Mass diff 0 (0.53 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-5H]+, Rule of HR True", "82.06505": "Theoretical m/z 82.065125, Mass diff 0 (-0.91 ppm), SMILES C[N+]1=CC=CC1, Annotation [C5H8N]+, Rule of HR True", "92.062": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06986": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "96.04433": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "108.01128": "Theoretical m/z 108.011379, Mass diff 0 (0.92 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", "109.076": "Theoretical m/z 109.076021, Mass diff 0 (0.19 ppm), SMILES N(=CNCC)C(=C)C, Annotation [C6H12N2-3H]+, Rule of HR True", "110.07116": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "120.05544": "Theoretical m/z 120.057515, Mass diff 0.002 (0 ppm), Formula C8H8O", "121.07592": "Theoretical m/z 121.076026, Mass diff 0 (0.88 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-5H]+, Rule of HR True", "122.07112": "Theoretical m/z 122.071273, Mass diff 0 (1.25 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True", "123.09154": "Theoretical m/z 123.091676, Mass diff 0 (1.11 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-3H]+, Rule of HR True", "125.06948": "Theoretical m/z 125.071488, Mass diff 0.001 (0 ppm), Formula C6H9N2O", "136.08684": "Theoretical m/z 136.086918, Mass diff 0 (0.57 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3-H]+, Rule of HR True", "138.10248": "Theoretical m/z 138.102568, Mass diff 0 (0.63 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3+H]+, Rule of HR True", "139.07387": "Theoretical m/z 139.074017, Mass diff 0 (1.06 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-4H]+, Rule of HR False", "140.10689": "Theoretical m/z 140.106983, Mass diff 0 (0.66 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True", "141.0228": "Theoretical m/z 141.023492, Mass diff 0 (0 ppm), Formula C4H5N4S", "142.04329": "Theoretical m/z 142.043893, Mass diff 0 (0 ppm), Formula C5H8N3S", "148.08672": "Theoretical m/z 148.086923, Mass diff 0 (1.37 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True", "149.07094": "Theoretical m/z 149.071488, Mass diff 0 (0 ppm), Formula C8H9N2O", "150.10251": "Theoretical m/z 150.102573, Mass diff 0 (0.42 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "152.08171": "Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1)C)NCC, Annotation [C7H11N3O-H]+, Rule of HR True", "153.02283": "Theoretical m/z 153.023492, Mass diff 0 (0 ppm), Formula C5H5N4S", "164.08185": "Theoretical m/z 164.081842, Mass diff 0 (0.05 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-3H]+, Rule of HR True", "165.10226": "Theoretical m/z 165.102237, Mass diff 0 (0.14 ppm), SMILES OC1=NC=NC(=C1CCCC)C, Annotation [C9H14N2O-H]+, Rule of HR True", "166.09743": "Theoretical m/z 166.097492, Mass diff 0 (0.37 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-H]+, Rule of HR True", "178.09741": "Theoretical m/z 178.097482, Mass diff 0 (0.4 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-3H]+, Rule of HR True", "180.11302": "Theoretical m/z 180.113132, Mass diff 0 (0.62 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-H]+, Rule of HR True", "192.11308": "Theoretical m/z 192.113138, Mass diff 0 (0.3 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NC, Annotation [C10H17N3O-3H]+, Rule of HR True", "192.14941": "Theoretical m/z 192.149524, Mass diff 0 (0.6 ppm), SMILES N1=CC(=C(N=C1NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True", "193.14471": "Theoretical m/z 193.145322, Mass diff 0 (0 ppm), Formula C10H17N4", "203.04837": "Theoretical m/z 203.048486, Mass diff 0 (0.57 ppm), SMILES O=S(=O)(OC(=N)C(=CC)C)N(C)C, Annotation [C7H14N2O3S-3H]+, Rule of HR True", "206.12869": "Theoretical m/z 206.129337, Mass diff 0 (0 ppm), Formula C11H16N3O", "208.14435": "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NCC, Annotation [C11H19N3O-H]+, Rule of HR True", "213.10425": "Theoretical m/z 213.102788, Mass diff -0.002 (0 ppm), Formula C13H13N2O", "228.04352": "Theoretical m/z 228.043741, Mass diff 0 (0.97 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-3H]+, Rule of HR True", "230.05931": "Theoretical m/z 230.059391, Mass diff 0 (0.35 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-H]+, Rule of HR True", "273.10129": "Theoretical m/z 273.101581, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)N)NC, Annotation [C10H18N4O3S-H]+, Rule of HR True", "301.13257": "Theoretical m/z 301.132892, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)NC, Annotation [C12H22N4O3S-H]+, Rule of HR True", "316.15631": "Theoretical m/z 316.156373, Mass diff 0 (0.2 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)N(C)C, Annotation [C13H24N4O3S]+, Rule of HR False"}, "num_peaks": "60", "compound_name": "Bupirimate", "retention_time": null, "retention_index": 2206.2, "precursor_mz": 316.15631, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[68.02428, 391335.0], [69.06982, 665611.0], [71.08547, 698228.0], [80.04942, 477725.0], [81.04468, 1185533.0], [82.06505, 804018.0], [92.062, 596825.0], [93.06986, 568595.0], [96.04433, 5990234.0], [108.01128, 4199418.0], [109.076, 5564672.0], [110.07116, 1559772.0], [120.05544, 566286.0], [121.07592, 609928.0], [122.07112, 1603551.0], [123.09154, 2136675.0], [125.06948, 843331.0], [136.08684, 673610.0], [137.08202, 728046.0], [138.10248, 7999061.0], [139.07387, 1734446.0], [139.10579, 730236.0], [140.10689, 1115850.0], [141.0228, 450097.0], [142.04329, 723655.0], [148.08672, 703084.0], [149.07094, 476097.0], [150.10251, 8626553.0], [151.07399, 729890.0], [151.1058, 1906761.0], [152.08171, 1150026.0], [153.02283, 407374.0], [164.08185, 5859460.0], [165.10226, 5415672.0], [166.09743, 16583645.0], [167.10075, 2375227.0], [178.09741, 1842205.0], [180.11302, 1389729.0], [184.06511, 444855.0], [192.11308, 1191332.0], [192.14941, 4699605.0], [193.14471, 28397720.0], [194.148, 4174560.0], [203.04837, 1124663.0], [206.12869, 619707.0], [208.14435, 38982920.0], [209.14763, 5889499.0], [210.15059, 421282.0], [212.0963, 996508.0], [213.10425, 687338.0], [224.09631, 707638.0], [228.04352, 1122132.0], [230.05931, 4356083.0], [273.10129, 27072556.0], [274.10495, 2763493.0], [275.09714, 1297058.0], [301.13257, 1464476.0], [316.15631, 8799023.0], [317.15994, 1180201.0], [318.15164, 455789.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H23N3OS", "inchikey": "PRLVTUNWOQKEAI-UHFFFAOYSA-N", "smiles": "CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"69.00826": "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O", "69.06979": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07765": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.99017": "Theoretical m/z 71.990243, Mass diff 0 (1.02 ppm), SMILES N=CSC, Annotation [C2H5NS-3H]+, Rule of HR True", "72.08067": "Theoretical m/z 72.080772, Mass diff 0 (-1.42 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True", "77.03848": "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04633": "Theoretical m/z 78.046403, Mass diff 0 (0.93 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "79.05415": "Theoretical m/z 79.054228, Mass diff 0 (0.98 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "83.06027": "Theoretical m/z 83.060373, Mass diff 0 (1.24 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True", "84.04433": "Theoretical m/z 84.044389, Mass diff 0 (0.7 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-3H]+, Rule of HR True", "85.07594": "Theoretical m/z 85.076023, Mass diff 0 (0.97 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "85.10109": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "85.96941": "Theoretical m/z 85.969512, Mass diff 0 (1.19 ppm), SMILES O=CNCS, Annotation [C2H5NOS-5H]+, Rule of HR True", "87.00107": "Theoretical m/z 87.001694, Mass diff 0 (0 ppm), Formula C2H3N2S", "91.05416": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.062": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.05724": "Theoretical m/z 93.057297, Mass diff 0 (0.62 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "94.06505": "Theoretical m/z 94.065123, Mass diff 0 (0.77 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N+H]+, Rule of HR True", "95.08544": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.07595": "Theoretical m/z 97.076021, Mass diff 0 (0.73 ppm), SMILES N(=CN)C(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True", "98.09634": "Theoretical m/z 98.096428, Mass diff 0 (-0.9 ppm), SMILES C[N+]1=CCCCC1, Annotation [C6H12N]+, Rule of HR True", "100.02142": "Theoretical m/z 100.021547, Mass diff 0 (1.27 ppm), SMILES N(=CS)C(C)C, Annotation [C4H9NS-3H]+, Rule of HR True", "102.99598": "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS", "104.04937": "Theoretical m/z 104.049478, Mass diff 0 (1.04 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "105.0572": "Theoretical m/z 105.057303, Mass diff 0 (0.98 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-2H]+, Rule of HR False", "106.06498": "Theoretical m/z 106.065128, Mass diff 0 (1.4 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-H]+, Rule of HR True", "107.07278": "Theoretical m/z 107.072953, Mass diff 0 (1.62 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N]+, Rule of HR False", "109.01055": "Theoretical m/z 109.011196, Mass diff 0 (0 ppm), Formula C6H5S", "111.05518": "Theoretical m/z 111.055289, Mass diff 0 (0.98 ppm), SMILES O=C(NC)NC(C)C, Annotation [C5H12N2O-5H]+, Rule of HR True", "114.03712": "Theoretical m/z 114.037195, Mass diff 0 (0.65 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-3H]+, Rule of HR True", "115.03233": "Theoretical m/z 115.032441, Mass diff 0 (0.97 ppm), SMILES N=C(NC(C)C)S, Annotation [C4H10N2S-3H]+, Rule of HR True", "116.0527": "Theoretical m/z 116.052845, Mass diff 0 (1.25 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-H]+, Rule of HR True", "117.06972": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.05237": "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2", "125.1072": "Theoretical m/z 125.107324, Mass diff 0 (0.99 ppm), SMILES N(=CNCC)C(C)(C)C, Annotation [C7H16N2-3H]+, Rule of HR True", "129.06966": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.08839": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "136.02141": "Theoretical m/z 136.021539, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-3H]+, Rule of HR True", "138.037": "Theoretical m/z 138.037189, Mass diff 0 (1.37 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-H]+, Rule of HR True", "139.12282": "Theoretical m/z 139.122979, Mass diff 0 (1.15 ppm), SMILES N(=CNC(C)C)C(C)(C)C, Annotation [C8H18N2-3H]+, Rule of HR True", "157.07927": "Theoretical m/z 157.0794, Mass diff 0 (0.83 ppm), SMILES N(=C(NCC)S)C(C)(C)C, Annotation [C7H16N2S-3H]+, Rule of HR True", "160.05037": "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O", "161.09587": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "171.09488": "Theoretical m/z 171.095041, Mass diff 0 (0.94 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-3H]+, Rule of HR True", "172.10262": "Theoretical m/z 172.102866, Mass diff 0 (1.43 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-2H]+, Rule of HR False", "174.06598": "Theoretical m/z 174.066737, Mass diff 0 (0 ppm), Formula C9H8N3O", "175.08643": "Theoretical m/z 175.086587, Mass diff 0 (0.9 ppm), SMILES O=C(NC1=CC=CC=C1)NC(C)C, Annotation [C10H14N2O-3H]+, Rule of HR True", "185.11054": "Theoretical m/z 185.110696, Mass diff 0 (0.84 ppm), SMILES N(=C(NC(C)C)SC)C(C)(C)C, Annotation [C9H20N2S-3H]+, Rule of HR True", "189.10205": "Theoretical m/z 189.102243, Mass diff 0 (1.02 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-3H]+, Rule of HR True", "190.10986": "Theoretical m/z 190.110068, Mass diff 0 (1.09 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-2H]+, Rule of HR False", "193.04285": "Theoretical m/z 193.043003, Mass diff 0 (0.79 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=N, Annotation [C9H10N2OS-H]+, Rule of HR True", "193.10103": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "216.11304": "Theoretical m/z 216.113138, Mass diff 0 (0.45 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-3H]+, Rule of HR True", "218.12866": "Theoretical m/z 218.128788, Mass diff 0 (0.59 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-H]+, Rule of HR True", "249.10548": "Theoretical m/z 249.10561, Mass diff 0 (0.52 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=NC(C)(C)C, Annotation [C13H18N2OS-H]+, Rule of HR True", "290.13165": "Theoretical m/z 290.13216, Mass diff 0.001 (1.76 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2CC, Annotation [C15H21N3OS-H]+, Rule of HR True", "305.15527": "Theoretical m/z 305.15564, Mass diff 0 (1.21 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2C(C)C, Annotation [C16H23N3OS]+, Rule of HR False"}, "num_peaks": "82", "compound_name": "Buprofezin", "retention_time": null, "retention_index": 2197.8, "precursor_mz": 305.15527, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[69.00826, 1355196.0], [69.06979, 1294869.0], [70.07765, 655866.0], [71.99017, 650607.0], [72.08067, 485708.0], [75.01368, 3842790.0], [77.03848, 10972081.0], [78.04633, 1617477.0], [79.05415, 1252347.0], [83.06027, 19009264.0], [84.04433, 7308419.0], [85.07594, 857691.0], [85.10109, 863083.0], [85.96941, 2057480.0], [87.00107, 815754.0], [89.02927, 647408.0], [91.05416, 4251626.0], [92.062, 717069.0], [93.05724, 1367939.0], [94.06505, 868213.0], [95.08544, 439542.0], [97.07595, 1327317.0], [98.0838, 658472.0], [98.09634, 1650335.0], [100.02142, 13444122.0], [101.02482, 798038.0], [101.98814, 2186888.0], [102.01726, 680412.0], [102.99598, 1982333.0], [104.04937, 21201032.0], [105.0572, 38263748.0], [106.06498, 27043344.0], [107.07278, 4008059.0], [109.01055, 645728.0], [111.05518, 618006.0], [114.03712, 547805.0], [115.03233, 12451006.0], [116.0527, 6254160.0], [117.06972, 882516.0], [118.05237, 1127110.0], [119.03644, 13264936.0], [120.03978, 1249149.0], [125.1072, 3025172.0], [129.06966, 952640.0], [130.07754, 468043.0], [131.07619, 8989051.0], [132.08072, 2154241.0], [133.08839, 1222442.0], [136.02141, 1549116.0], [138.037, 425733.0], [139.12282, 2748517.0], [140.1306, 4615958.0], [157.07927, 6574844.0], [158.05064, 1341797.0], [160.05037, 1083310.0], [161.09587, 450188.0], [171.09488, 17857656.0], [172.10262, 19588170.0], [173.10608, 2442936.0], [174.06598, 559025.0], [174.09853, 1518946.0], [175.08643, 39715440.0], [176.08974, 4391454.0], [185.11054, 3581876.0], [189.10205, 600066.0], [190.10986, 6276612.0], [191.11319, 695721.0], [192.03493, 2503641.0], [193.04285, 3629699.0], [193.10103, 797642.0], [194.04613, 411611.0], [216.11304, 1343350.0], [218.12866, 690327.0], [230.12862, 1520914.0], [248.09746, 5890144.0], [249.10548, 10520900.0], [250.10876, 1654261.0], [251.10147, 500988.0], [263.10828, 914593.0], [277.16052, 1711819.0], [290.13165, 473473.0], [305.15527, 1771183.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H13NO2S", "inchikey": "GYSSRZJIHXQEHQ-UHFFFAOYSA-N", "smiles": "CC1=C(SCCO1)C(=O)NC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "86.98994": "Theoretical m/z 86.989915, Mass diff 0 (0.28 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True", "91.05427": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.04949": "Theoretical m/z 92.049472, Mass diff 0 (0.19 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True", "93.05735": "Theoretical m/z 93.057297, Mass diff 0 (0.56 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "115.05425": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "132.04439": "Theoretical m/z 132.044397, Mass diff 0 (0.05 ppm), SMILES O=C(NC1=CC=CC=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True", "143.01614": "Theoretical m/z 143.016132, Mass diff 0 (0.06 ppm), SMILES O=CC1=C(OCCS1)C, Annotation [C6H8O2S-H]+, Rule of HR True", "175.06284": "Theoretical m/z 175.062781, Mass diff 0 (0.34 ppm), SMILES O=C(C=C(O)C)NC1=CC=CC=C1, Annotation [C10H11NO2-2H]+, Rule of HR False", "235.06619": "Theoretical m/z 235.066148, Mass diff 0 (0.18 ppm), SMILES O=C(NC1=CC=CC=C1)C2=C(OCCS2)C, Annotation [C12H13NO2S]+, Rule of HR False"}, "num_peaks": "20", "compound_name": "Carboxin", "retention_time": null, "retention_index": 2221.0, "precursor_mz": 235.06619, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[77.03858, 2239056.0], [86.98994, 21825602.0], [87.99775, 1982824.0], [88.98571, 1033768.0], [91.05427, 1041453.0], [92.04949, 1756900.0], [93.05735, 2717821.0], [115.05425, 1569090.0], [132.04439, 4252006.0], [142.00845, 1473116.0], [143.01614, 93770976.0], [144.01938, 6343194.0], [145.01186, 4541606.0], [175.06284, 991771.0], [190.00829, 1004105.0], [218.03969, 13584838.0], [219.04314, 1551567.0], [235.06619, 40728060.0], [236.06963, 5109536.0], [237.0619, 2110238.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H18O5S", "inchikey": "IRCMYGHHKLLGHV-UHFFFAOYSA-N", "smiles": "CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"71.08549": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04637": "Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "78.98478": "Theoretical m/z 78.984829, Mass diff 0 (0.62 ppm), SMILES O=S(=O)C, Annotation [CH4O2S-H]+, Rule of HR True", "79.05419": "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "85.10114": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "89.03854": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.0542": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06988": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04129": "Theoretical m/z 94.041313, Mass diff 0 (-0.25 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08549": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "103.05418": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06198": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06984": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04907": "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "109.06477": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "115.05416": "Theoretical m/z 115.054229, Mass diff 0 (0.6 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True", "117.06976": "Theoretical m/z 117.069879, Mass diff 0 (1.02 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.04909": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "121.0647": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.07252": "Theoretical m/z 122.073165, Mass diff 0 (0 ppm), Formula C8H10O", "123.04393": "Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2", "131.04909": "Theoretical m/z 131.049148, Mass diff 0 (0.44 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-5H]+, Rule of HR True", "133.0647": "Theoretical m/z 133.064798, Mass diff 0 (0.73 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True", "134.07248": "Theoretical m/z 134.072623, Mass diff 0 (1.06 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-2H]+, Rule of HR False", "135.08031": "Theoretical m/z 135.080448, Mass diff 0 (1.02 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True", "136.05182": "Theoretical m/z 136.052429, Mass diff 0 (0 ppm), Formula C8H8O2", "137.05962": "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2", "143.04909": "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O", "147.04392": "Theoretical m/z 147.044051, Mass diff 0 (0.89 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-5H]+, Rule of HR True", "149.05966": "Theoretical m/z 149.059701, Mass diff 0 (0.28 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-3H]+, Rule of HR True", "150.06746": "Theoretical m/z 150.067526, Mass diff 0 (0.44 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-2H]+, Rule of HR False", "161.0596": "Theoretical m/z 161.059701, Mass diff 0 (0.63 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-3H]+, Rule of HR True", "163.07518": "Theoretical m/z 163.075351, Mass diff 0 (1.05 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-H]+, Rule of HR True", "179.07016": "Theoretical m/z 179.07027, Mass diff 0 (0.62 ppm), SMILES OC=1C=CC=2OC(O)C(C=2(C=1))(C)C, Annotation [C10H12O3-H]+, Rule of HR True", "201.02148": "Theoretical m/z 201.02161, Mass diff 0 (0.65 ppm), SMILES O=S(=O)(OC1=CC=C(OC)C=C1)C, Annotation [C8H10O4S-H]+, Rule of HR True", "207.1015": "Theoretical m/z 207.101566, Mass diff 0 (0.32 ppm), SMILES OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C, Annotation [C12H16O3-H]+, Rule of HR True", "241.05273": "Theoretical m/z 241.052906, Mass diff 0 (0.73 ppm), SMILES O=S(=O)(OC=1C=CC=2OCC(C=2(C=1))(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True", "286.08679": "Theoretical m/z 286.086945, Mass diff 0 (0.54 ppm), SMILES O=S(=O)(OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C)C, Annotation [C13H18O5S]+, Rule of HR False"}, "num_peaks": "51", "compound_name": "Ethofumesate", "retention_time": null, "retention_index": 1954.4, "precursor_mz": 286.08679, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[71.08549, 865761.0], [77.03853, 5498833.0], [78.04637, 1365246.0], [78.98478, 842250.0], [79.05419, 8883836.0], [80.05753, 715402.0], [81.06986, 2676462.0], [85.10114, 903865.0], [89.03854, 916264.0], [91.0542, 9292769.0], [92.05755, 869818.0], [93.06988, 864479.0], [94.04129, 1084918.0], [95.08549, 1106636.0], [103.05418, 4161526.0], [104.06198, 700341.0], [105.06984, 18797736.0], [106.07318, 1884048.0], [107.04907, 2753994.0], [109.06477, 3306380.0], [115.05416, 9099168.0], [116.05748, 1180992.0], [117.06976, 839588.0], [119.04909, 2023699.0], [121.0647, 1611190.0], [122.07252, 2102409.0], [123.04393, 3274576.0], [131.04909, 642230.0], [133.0647, 24673474.0], [134.07248, 4586672.0], [135.08031, 2949821.0], [136.05182, 666832.0], [137.05962, 36075832.0], [138.06293, 3112914.0], [143.04909, 3782752.0], [147.04392, 2326643.0], [149.05966, 1580306.0], [150.06746, 1115881.0], [161.0596, 63782424.0], [162.06293, 8898819.0], [163.07518, 10025008.0], [164.07861, 1258435.0], [179.07016, 24611972.0], [180.07346, 2499862.0], [201.02148, 1562419.0], [207.1015, 58338612.0], [208.1048, 7812916.0], [241.05273, 3867648.0], [286.08679, 18776166.0], [287.09027, 2537814.0], [288.0824, 1036230.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H17N3OS", "inchikey": "LMVPQMGRYSRMIW-KRWDZBQOSA-N", "smiles": "CC1(C(=O)N(C(=N1)SC)NC2=CC=CC=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "peak_comments": {"69.06982": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "71.08547": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04636": "Theoretical m/z 78.046403, Mass diff 0 (0.55 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "79.05417": "Theoretical m/z 79.054228, Mass diff 0 (0.73 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "85.10111": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "91.04161": "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "92.04941": "Theoretical m/z 92.049472, Mass diff 0 (0.68 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True", "93.05727": "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "99.11674": "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15", "102.04636": "Theoretical m/z 102.046398, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False", "103.05415": "Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.06195": "Theoretical m/z 104.062048, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-2H]+, Rule of HR False", "105.06982": "Theoretical m/z 105.069873, Mass diff 0 (0.51 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True", "106.06507": "Theoretical m/z 106.065128, Mass diff 0 (0.55 ppm), SMILES NCC1=CC=CC=C1, Annotation [C7H9N-H]+, Rule of HR True", "113.13237": "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17", "118.06498": "Theoretical m/z 118.065126, Mass diff 0 (1.23 ppm), SMILES NC(C1=CC=CC=C1)C, Annotation [C8H11N-3H]+, Rule of HR True", "119.06025": "Theoretical m/z 119.060373, Mass diff 0 (1.03 ppm), SMILES C1=CC=C(C=C1)NNC, Annotation [C7H10N2-3H]+, Rule of HR True", "121.01054": "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S", "129.04457": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "130.06502": "Theoretical m/z 130.065118, Mass diff 0 (0.75 ppm), SMILES N(=C)C(C1=CC=CC=C1)C, Annotation [C9H11N-3H]+, Rule of HR True", "131.06024": "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2", "133.06467": "Theoretical m/z 133.064792, Mass diff 0 (0.92 ppm), SMILES O=CC(C1=CC=CC=C1)C, Annotation [C9H10O-H]+, Rule of HR True", "146.05989": "Theoretical m/z 146.060037, Mass diff 0 (1.01 ppm), SMILES O=C(N)C(C1=CC=CC=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True", "162.03708": "Theoretical m/z 162.037195, Mass diff 0 (0.71 ppm), SMILES N(=CS)C(C1=CC=CC=C1)C, Annotation [C9H11NS-3H]+, Rule of HR True", "163.03226": "Theoretical m/z 163.032994, Mass diff 0 (0 ppm), Formula C8H7N2S", "180.0806": "Theoretical m/z 180.08078, Mass diff 0 (-1 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "191.06355": "Theoretical m/z 191.063745, Mass diff 0 (1.02 ppm), SMILES N(=C(N)SC)C(C1=CC=CC=C1)C, Annotation [C10H14N2S-3H]+, Rule of HR True", "194.09631": "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N", "206.07457": "Theoretical m/z 206.07464, Mass diff 0 (0.34 ppm), SMILES N(=C(NN)SC)C(C1=CC=CC=C1)C, Annotation [C10H15N3S-3H]+, Rule of HR True", "209.10724": "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2", "223.08647": "Theoretical m/z 223.086587, Mass diff 0 (0.53 ppm), SMILES O=C(NNC1=CC=CC=C1)CC2=CC=CC=C2, Annotation [C14H14N2O-3H]+, Rule of HR True", "237.10208": "Theoretical m/z 237.102243, Mass diff 0 (0.69 ppm), SMILES O=C(NNC1=CC=CC=C1)C(C2=CC=CC=C2)C, Annotation [C15H16N2O-3H]+, Rule of HR True", "253.06654": "Theoretical m/z 253.068711, Mass diff 0.002 (0 ppm), Formula C16H13OS", "268.09": "Theoretical m/z 268.090295, Mass diff 0 (1.1 ppm), SMILES N(=C(NNC1=CC=CC=C1)S)C(C2=CC=CC=C2)C, Annotation [C15H17N3S-3H]+, Rule of HR True", "311.10815": "Theoretical m/z 311.108674, Mass diff 0.001 (1.68 ppm), SMILES O=C3N(NC1=CC=CC=C1)C(=NC3(C2=CC=CC=C2)C)SC, Annotation [C17H17N3OS]+, Rule of HR False"}, "num_peaks": "48", "compound_name": "Fenamidone", "retention_time": null, "retention_index": 2516.1, "precursor_mz": 311.10815, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "peaks_json": [[69.06982, 2282108.0], [71.08547, 6487670.0], [77.03851, 17415344.0], [78.04636, 4880671.0], [79.05417, 1316675.0], [85.10111, 8420531.0], [91.04161, 18427032.0], [92.04941, 7277821.0], [93.05727, 3978164.0], [99.11674, 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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/similarity/scores_test6_out.json Tue Jun 27 14:29:16 2023 +0000 @@ -0,0 +1,1 @@ +{"__Scores__": true, "is_symmetric": false, "references": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "CSHWQDPOILHKBI-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Perylene", "retention_time": null, "retention_index": 2886.9, "precursor_mz": 252.09323, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "251.08595400000002", "peak_comments": {"252.09323": "Theoretical m/z 252.093354, Mass diff 0 (0.49 ppm), SMILES C1=CC=2C=CC=C3C4=CC=CC5=CC=CC(C(=C1)C23)=C54, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "3", "peaks_json": 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"num_peaks": "4", "peaks_json": [[228.09344, 0.16129127823859243], [229.10123, 0.10012953564818355], [230.10886, 1.0], [231.11214, 0.19770625648125417]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "233.04237400000002", "peak_comments": {"189.06969": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "234.04965": "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False"}, "num_peaks": "4", "peaks_json": [[189.06969, 0.1029349456483978], [232.03409, 0.17475480813114683], [234.04965, 1.0], [235.05304, 0.1647495902683453]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "215.085984", "peak_comments": {"213.0699": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.0855": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "216.09326": "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"}, "num_peaks": "4", "peaks_json": [[213.0699, 0.22244694695658634], [215.0855, 1.0], [216.09326, 0.6974772806686899], [217.09671, 0.12220702861686526]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "FTOVXSOBNPWTSH-UHFFFAOYSA-N", "smiles": "C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benzofluoranthene", "retention_time": null, "retention_index": 2770.0, "precursor_mz": 252.09328, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "251.086004", "peak_comments": {"252.09328": "Theoretical m/z 252.093354, Mass diff 0 (0.29 ppm), SMILES C=1C=CC2=C(C1)C=C3C4=CC=CC=C4C5=CC=CC2=C53, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "3", "peaks_json": [[250.07774, 0.16408889585996975], [252.09328, 1.0], [253.0966, 0.21782901689787487]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "HAXBIWFMXWRORI-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=C2C=C1)C1=C2C3=CC=CC2=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benzo(k)fluoranthene", "retention_time": null, "retention_index": 2777.2, "precursor_mz": 252.09329, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "251.086014", "peak_comments": {"252.09329": "Theoretical m/z 252.093354, Mass diff 0 (0.25 ppm), SMILES C=1C=CC=2C=C3C4=CC=CC5=CC=CC(C3=CC2C1)=C54, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "3", "peaks_json": [[250.07776, 0.2373279132072469], [252.09329, 1.0], [253.09663, 0.22118424891906946]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H12", "inchikey": "SXQBHARYMNFBPS-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC2=C4C(C=CC(C=C1)=C34)=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Indeno[1,2,3-cd]pyrene", "retention_time": null, "retention_index": 3177.0, "precursor_mz": 276.09332, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "275.086044", "peak_comments": {"276.09332": "Theoretical m/z 276.093354, Mass diff 0 (0.12 ppm), SMILES C1=CC=C2C(=C1)C3=CC=C4C=CC5=CC=CC=6C=C2C3=C4C56, Annotation [C22H12]+, Rule of HR False"}, "num_peaks": "3", "peaks_json": [[274.07782, 0.1848049460710129], [276.09332, 1.0], [277.09662, 0.23443844640251768]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H14", "inchikey": "LHRCREOYAASXPZ-UHFFFAOYSA-N", "smiles": "C1=CC2=CC=C3C=C4C(C=CC5=CC=CC=C45)=CC3=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Dibenzanthracene", "retention_time": null, "retention_index": 3190.5, "precursor_mz": 278.10898, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "277.101704", "peak_comments": {"278.10898": "Theoretical m/z 278.10901, Mass diff 0 (0.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=C4C(C=CC=5C=CC=CC54)=CC32, Annotation [C22H14]+, Rule of HR False"}, "num_peaks": "3", "peaks_json": [[276.09341, 0.14738610147244272], [278.10898, 1.0], [279.11237, 0.23543160277239075]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9Cl5O", "inchikey": "UOAMTSKGCBMZTC-UHFFFAOYSA-N", "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Dicofol", "retention_time": null, "retention_index": 2379.7, "precursor_mz": 360.62118, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "359.613904", "peak_comments": {"75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "138.99445": "Theoretical m/z 138.994516, Mass diff 0 (0.47 ppm), SMILES *C(*)(O)C1=CC=C(Cl)C=C1, Annotation [C7H7ClO-3H]+, Rule of HR True", "163.05411": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "199.03062": "Theoretical m/z 199.030908, Mass diff 0 (1.45 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C2=CC=C(Cl)C=C2, Annotation [C13H11Cl-3H]+, Rule of HR True", "251.00234": "Theoretical m/z 251.002491, Mass diff 0 (0.6 ppm), SMILES *C(O)(C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2, Annotation [C13H10Cl2O-H]+, Rule of HR True"}, "num_peaks": "7", "peaks_json": [[75.02293, 0.12994231777661247], [138.99445, 0.4297087286075225], [140.9915, 0.24845306764551653], [163.05411, 0.1322972779711112], [199.03062, 0.14037278924536398], [251.00234, 1.0], [252.99939, 0.6253229727797112]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H10O", "inchikey": "RWCCWEUUXYIKHB-UHFFFAOYSA-N", "smiles": "O=C(C1=CC=CC=C1)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benzophenone", "retention_time": null, "retention_index": 1659.6, "precursor_mz": 182.07237, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "181.06509400000002", "peak_comments": {"77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03347": "Theoretical m/z 105.033489, Mass diff 0 (0.18 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "181.06461": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07237": "Theoretical m/z 182.072617, Mass diff 0 (1.36 ppm), SMILES O=C(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C13H10O]+, Rule of HR False"}, "num_peaks": "5", "peaks_json": [[77.03854, 0.5977960128191091], [95.04913, 0.15671766719607563], [105.03347, 1.0], [181.06461, 0.5904672143379225], [182.07237, 0.6576681937374738]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O", "inchikey": "WXPWZZHELZEVPO-UHFFFAOYSA-N", "smiles": "CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "4-Methylbenzophenone", "retention_time": null, "retention_index": 1786.6, "precursor_mz": 196.08788, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "195.08060400000002", "peak_comments": {"77.03848": "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "91.05412": "Theoretical m/z 91.054226, Mass diff 0 (1.16 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "105.03339": "Theoretical m/z 105.033489, Mass diff 0 (0.94 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "119.04899": "Theoretical m/z 119.049144, Mass diff 0 (1.3 ppm), SMILES *C(=O)C1=CC=C(C=C1)C, Annotation [C8H8O-H]+, Rule of HR True", "181.06439": "Theoretical m/z 181.064792, Mass diff 0 (2.22 ppm), SMILES *C1=CC=C(C=C1)C(=O)C=2C=CC=CC2, Annotation [C13H10O-H]+, Rule of HR True", "196.08788": "Theoretical m/z 196.088273, Mass diff 0 (2 ppm), SMILES O=C(C=1C=CC=CC1)C2=CC=C(C=C2)C, Annotation [C14H12O]+, Rule of HR False"}, "num_peaks": "6", "peaks_json": [[77.03848, 0.13951122747024472], [91.05412, 0.3212464408280555], [105.03339, 0.15718655223648126], [119.04899, 1.0], [181.06439, 0.596836383968807], [196.08788, 0.1726476214143585]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H3Br3O", "inchikey": "BSWWXRFVMJHFBN-UHFFFAOYSA-N", "smiles": "OC1=C(Br)C=C(Br)C=C1Br", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,4,6-Tribromophenol", "retention_time": null, "retention_index": 1677.9, "precursor_mz": 327.77258, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "326.765304", "peak_comments": {"140.93335": "Theoretical m/z 140.933987, Mass diff 0 (0 ppm), Formula C5H2Br", "220.85945": "Theoretical m/z 220.860149, Mass diff 0 (0 ppm), Formula C5H3Br2", "327.77258": "Theoretical m/z 327.772858, Mass diff 0 (0.85 ppm), SMILES BrC=1C=C(Br)C(O)=C(Br)C1, Annotation [C6H3Br3O]+, Rule of HR False"}, "num_peaks": "13", "peaks_json": [[91.05424, 0.12901407531457712], [93.0699, 0.39657558528477704], [107.0855, 0.13358718047226248], [140.93335, 0.3495021204196636], [142.93132, 0.33903574676003734], [220.85945, 0.10965662403082953], [222.85744, 0.1729354647790803], [249.84448, 0.16940514033039683], [251.84236, 0.10406595476734717], [327.77258, 0.32630136214157196], [329.77054, 1.0], [331.76843, 0.9368398256197722], [333.76639, 0.3088559227125945]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H4Cl2N2O2", "inchikey": "BIXZHMJUSMUDOQ-UHFFFAOYSA-N", "smiles": "NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,6-Dichloro-4-nitroaniline", "retention_time": null, "retention_index": 1755.7, "precursor_mz": 205.96413, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "204.95685400000002", "peak_comments": {"72.98383": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "96.98386": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "123.9947": "Theoretical m/z 123.994851, Mass diff 0 (1.22 ppm), SMILES *C=1C=C(*)C(N)=C(Cl)C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "132.96051": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "147.97133": "Theoretical m/z 147.972079, Mass diff 0 (0 ppm), Formula C5H4Cl2N", "159.97116": "Theoretical m/z 159.971531, Mass diff 0 (2.32 ppm), SMILES *C=1C=C(Cl)C(N)=C(Cl)C1, Annotation [C6H5Cl2N-H]+, Rule of HR True", "175.9661": "Theoretical m/z 175.966447, Mass diff 0 (1.97 ppm), SMILES *C1=C(Cl)C=C(C=C1Cl)[N+](*)=O, Annotation [C6H4Cl2NO]+, Rule of HR False", "205.96413": "Theoretical m/z 205.964432, Mass diff 0 (1.47 ppm), SMILES O=[N+]([O-])C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C6H4Cl2N2O2]+, Rule of HR False"}, "num_peaks": "17", "peaks_json": [[72.98383, 0.1138224732877912], [81.0698, 0.15770056051847958], [96.98386, 0.368135838150289], [113.13227, 0.10627955859169733], [123.9947, 0.6418374496409178], [125.99171, 0.23429015589420213], [132.96051, 0.1574597127342792], [134.95746, 0.11198327202662463], [147.97133, 0.22133911368015413], [149.96834, 0.158116570327553], [159.97116, 0.23778244876510773], [161.96817, 0.12724426344368542], [169.10082, 0.1908937642319145], [175.9661, 1.0], [177.96314, 0.5540265370467683], [205.96413, 0.5544425468558416], [207.96118, 0.35856761254160097]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H12", "inchikey": "DOWJXOHBNXRUOD-UHFFFAOYSA-N", "smiles": "CC1=C2C=CC3=CC=CC=C3C2=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "1-Methylphenanthrene", "retention_time": null, "retention_index": 1967.3, "precursor_mz": 192.09314, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "191.08586400000002", "peak_comments": {"165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "189.06987": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "191.0854": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "192.09314": "Theoretical m/z 192.093354, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC3=C2C=CC=C3C, Annotation [C15H12]+, Rule of HR False"}, "num_peaks": "6", "peaks_json": [[165.06982, 0.19283412821144894], [189.06987, 0.4226930634367428], [190.07762, 0.24139300375152878], [191.0854, 0.8124474980164376], [192.09314, 1.0], [193.09648, 0.15084141884356528]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3O2", "inchikey": "XEFQLINVKFYRCS-UHFFFAOYSA-N", "smiles": "OC1=C(OC2=CC=C(Cl)C=C2Cl)C=CC(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Triclosan", "retention_time": null, "retention_index": 2122.8, "precursor_mz": 287.95074, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "286.943464", "peak_comments": {"74.01516": "Theoretical m/z 74.015103, Mass diff 0 (0.78 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "79.0543": "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True", "87.04412": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "108.98403": "Theoretical m/z 108.983957, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(Cl)C=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "114.99461": "Theoretical m/z 114.995067, Mass diff 0 (0 ppm), Formula C5H4ClO", "155.04933": "Theoretical m/z 155.04969, Mass diff 0 (0 ppm), Formula C11H7O", "189.01002": "Theoretical m/z 189.010717, Mass diff 0 (0 ppm), Formula C11H6ClO", "252.98207": "Theoretical m/z 252.981769, Mass diff 0 (1.19 ppm), SMILES *C1=CC(Cl)=CC=C1OC2=CC=C(Cl)C=C2O, Annotation [C12H8Cl2O2-H]+, Rule of HR True", "287.95074": "Theoretical m/z 287.950623, Mass diff 0 (0.41 ppm), SMILES ClC1=CC=C(OC2=CC=C(Cl)C=C2O)C(Cl)=C1, Annotation [C12H7Cl3O2]+, Rule of HR False"}, "num_peaks": "24", "peaks_json": [[73.04685, 0.15816850513503233], [74.01516, 0.1252852795739825], [75.02615, 0.14224039558767593], [79.0543, 0.12675922403955878], [85.99185, 0.16914225941422595], [87.04412, 0.12811905667554202], [108.98403, 0.1194370483073412], [113.98679, 0.16752567516165842], [114.99461, 0.2743723849372385], [145.96848, 0.44968619246861924], [147.96553, 0.3611449220235831], [155.04933, 0.1308672499049068], [189.01002, 0.12139596804868771], [218.01298, 0.7255135032331685], [219.01636, 0.12110117915557246], [220.01001, 0.299201217192849], [251.97409, 0.16856219094712818], [252.98207, 0.26340813997717766], [253.97113, 0.12531380753138074], [254.97897, 0.18220806390262456], [287.95074, 1.0], [289.94778, 0.9450076074553062], [290.95123, 0.14381894256371244], [291.94488, 0.24106124001521492]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H11N3O", "inchikey": "MCPKSFINULVDNX-UHFFFAOYSA-N", "smiles": "CC1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Drometrizole", "retention_time": null, "retention_index": 2085.6, "precursor_mz": 225.0898, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "224.082524", "peak_comments": {"154.06519": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "168.08078": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "196.07574": "Theoretical m/z 196.076239, Mass diff 0 (0 ppm), Formula C13H10NO", "224.08197": "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O", "225.0898": "Theoretical m/z 225.089661, Mass diff 0 (0.62 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C, Annotation [C13H11N3O]+, Rule of HR False"}, "num_peaks": "7", "peaks_json": [[154.06519, 0.12029637550824271], [167.07303, 0.10978550169456537], [168.08078, 0.21080630178661167], [196.07574, 0.12338601742449751], [224.08197, 0.10177629029774606], [225.0898, 1.0], [226.09306, 0.15135353726774808]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H22O", "inchikey": "HEOCBCNFKCOKBX-SDNWHVSQSA-N", "smiles": "CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Enzacamene", "retention_time": null, "retention_index": 2079.0, "precursor_mz": 254.16666, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "253.15938400000002", "peak_comments": {"77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "79.0543": "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "91.05433": "Theoretical m/z 91.054226, Mass diff 0 (1.15 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "93.07002": "Theoretical m/z 93.069877, Mass diff 0 (1.54 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08562": "Theoretical m/z 95.085527, Mass diff 0 (0.98 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06999": "Theoretical m/z 105.069873, Mass diff 0 (1.11 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-H]+, Rule of HR True", "106.0778": "Theoretical m/z 106.077698, Mass diff 0 (0.96 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10]+, Rule of HR False", "108.09341": "Theoretical m/z 108.09335, Mass diff 0 (0.56 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False", "115.05432": "Theoretical m/z 115.054223, Mass diff 0 (0.84 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-3H]+, Rule of HR True", "116.06212": "Theoretical m/z 116.062048, Mass diff 0 (0.62 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-2H]+, Rule of HR False", "117.06991": "Theoretical m/z 117.069873, Mass diff 0 (0.31 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-H]+, Rule of HR True", "119.08562": "Theoretical m/z 119.085524, Mass diff 0 (0.81 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10+H]+, Rule of HR True", "128.06213": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06993": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "141.06995": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.0856": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.06488": "Theoretical m/z 145.064792, Mass diff 0 (0.6 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O-H]+, Rule of HR True", "149.09615": "Theoretical m/z 149.096088, Mass diff 0 (0.42 ppm), SMILES *C=C1C(=O)C2(*)CCC1C2(C)C, Annotation [C10H14O-H]+, Rule of HR True", "153.0699": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08554": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.06482": "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O", "165.06993": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.08554": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "169.10121": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "171.08046": "Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O", "181.10112": "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13", "183.11685": "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15", "197.09608": "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O", "211.11182": "Theoretical m/z 211.111749, Mass diff 0 (0.34 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-3H]+, Rule of HR True", "211.14821": "Theoretical m/z 211.148132, Mass diff 0 (0.37 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True", "239.14314": "Theoretical m/z 239.143039, Mass diff 0 (0.42 ppm), SMILES *C12C(=O)C(=CC3=CC=C(C=C3)C)C(CC1)C2(C)C, Annotation [C17H20O-H]+, Rule of HR True", "254.16666": "Theoretical m/z 254.16652, Mass diff 0 (0.55 ppm), SMILES O=C1C(=CC2=CC=C(C=C2)C)C3CCC1(C)C3(C)C, Annotation [C18H22O]+, Rule of HR False"}, "num_peaks": "47", "peaks_json": [[77.03863, 0.10750379130130198], [79.0543, 0.12754096794608988], [91.05433, 0.26903710897851796], [93.07002, 0.14613526089327436], [95.08562, 0.1446684949827451], [105.06999, 0.4102984082505085], [106.0778, 0.1765154259193657], [108.09341, 0.11665266903631291], [115.05432, 0.5723412131368093], [116.06212, 0.13786405448328842], [117.06991, 0.10415630112286205], [119.08562, 0.138090935506084], [128.06213, 1.0], [129.06993, 0.39532227056159025], [141.06995, 0.4838994081191563], [142.07779, 0.2048178384209081], [143.0856, 0.4794692576214112], [144.08899, 0.10577233086417788], [145.06488, 0.1487065791516242], [148.0883, 0.1420135889791548], [149.09615, 0.2396460656044389], [152.06206, 0.15114853542329232], [153.0699, 0.23051509952912236], [154.07773, 0.16321701368848837], [155.08554, 0.9447285985519418], [156.08894, 0.1968252578283904], [157.06482, 0.42341969406885244], [165.06993, 0.23625877173778922], [167.08554, 0.1359455167115785], [168.09334, 0.17194198214406547], [169.10121, 0.7571218749129295], [170.10907, 0.39231510191734364], [171.08046, 0.3553573774145912], [172.0883, 0.19704815848236498], [181.10112, 0.15646829835252535], [183.11685, 0.5642292214796623], [184.12019, 0.15269888907906207], [196.12472, 0.12664140459254955], [197.09608, 0.16433549732718233], [198.14032, 0.13762125198520894], [211.11182, 0.14884390187594781], [211.14821, 0.559430886865977], [212.11972, 0.17141458327528628], [226.17166, 0.20477604454828785], [239.14314, 0.5064223250926431], [254.16666, 0.7362627521066102], [255.16995, 0.14387640158737108]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H24ClN3O", "inchikey": "UWSMKYBKUPAEJQ-UHFFFAOYSA-N", "smiles": "CC(C)(C)C1=CC(N2N=C3C=CC(Cl)=CC3=N2)=C(O)C(=C1)C(C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol", "retention_time": null, "retention_index": 2652.8, "precursor_mz": 357.16022, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "356.152944", "peak_comments": {"286.07428": "Theoretical m/z 286.074176, Mass diff 0 (0.36 ppm), SMILES *C=1C=C(C=C(C1O)N2N=C3C=CC(Cl)=CC3=N2)C(*)(C)C, Annotation [C15H14ClN3O-H]+, Rule of HR True", "342.13669": "Theoretical m/z 342.136768, Mass diff 0 (0.23 ppm), SMILES *C(C=1C=C(C(O)=C(C1)C(C)(C)C)N2N=C3C=CC(Cl)=CC3=N2)(C)C, Annotation [C19H22ClN3O-H]+, Rule of HR True", "357.16022": "Theoretical m/z 357.160249, Mass diff 0 (0.08 ppm), SMILES ClC=1C=CC2=NN(N=C2C1)C3=CC(=CC(=C3O)C(C)(C)C)C(C)(C)C, Annotation [C20H24ClN3O]+, Rule of HR False"}, "num_peaks": "5", "peaks_json": [[286.07428, 0.15667368831992712], [342.13669, 1.0], [343.14023, 0.1996039136905972], [344.13367, 0.3198490480102153], [357.16022, 0.159671581823949]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H25N3O", "inchikey": "IYAZLDLPUNDVAG-UHFFFAOYSA-N", "smiles": "CC(C)(C)CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Octrizole", "retention_time": null, "retention_index": 2571.9, "precursor_mz": 323.19928, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "322.192004", "peak_comments": {"252.11322": "Theoretical m/z 252.113132, Mass diff 0 (0.35 ppm), SMILES *C(C1=CC=C(O)C(=C1)N2N=C3C=CC=CC3=N2)(C)C, Annotation [C15H15N3O-H]+, Rule of HR True"}, "num_peaks": "2", "peaks_json": [[252.11322, 1.0], [253.11659, 0.1670269056972615]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl4O", "inchikey": "PDMFRPIFZAKMLH-UHFFFAOYSA-N", "smiles": "ClC1=CC2=C(C3=C(O2)C=CC(Cl)=C3Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "1,2,7,9-Tetrachlorodibenzofuran", "retention_time": null, "retention_index": 2336.9, "precursor_mz": 303.90103, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "302.893754", "peak_comments": {"170.99954": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "240.93722": "Theoretical m/z 240.937858, Mass diff 0 (0 ppm), Formula C11H4Cl3", "303.90103": "Theoretical m/z 303.901093, Mass diff 0 (0.21 ppm), SMILES ClC=1C=C(Cl)C2=C(OC3=CC=C(Cl)C(Cl)=C32)C1, Annotation [C12H4Cl4O]+, Rule of HR False"}, "num_peaks": "8", "peaks_json": [[170.99954, 0.19919000508114892], [240.93722, 0.29709477837223897], [242.93437, 0.2828107720357474], [303.90103, 0.7789640433989897], [304.90427, 0.10288131033864363], [305.8981, 1.0], [306.90143, 0.12576441402397107], [307.89508, 0.46875093403473117]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "PYZHTHZEHQHHEN-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,2',3,4,5,5',6-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2425.2, "precursor_mz": 391.80484, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "390.797564", "peak_comments": {"356.83582": "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=C(Cl)C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.80484": "Theoretical m/z 391.804902, Mass diff 0 (0.16 ppm), SMILES ClC1=CC(Cl)=C(C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "21", "peaks_json": [[125.96446, 0.11282658898725292], [126.96298, 0.1199426027777634], [160.93324, 0.13390558087955035], [161.93175, 0.23494918241727158], [162.93025, 0.12158276979540167], [251.92938, 0.35280837640712015], [253.92644, 0.3996574793168213], [255.92352, 0.1306959585663802], [321.86697, 0.491777606459947], [323.86395, 1.0], [325.86102, 0.6214128891947315], [327.85797, 0.19367768217322992], [356.83582, 0.224406237118825], [358.83295, 0.47524141154394733], [360.82993, 0.37889927718822597], [362.827, 0.10215084362533826], [391.80484, 0.3062645411757807], [393.80176, 0.7375525810640907], [395.7988, 0.7633709830136646], [397.79581, 0.39858128139988513], [399.79297, 0.12039964195723148]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3", "inchikey": "IHIDFKLAWYPTKB-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C(=C1)Cl)C2=CC=C(C=C2)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,4,6-Trichlorobiphenyl", "retention_time": null, "retention_index": 1796.7, "precursor_mz": 255.96082, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "254.95354400000002", "peak_comments": {"151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "220.99202": "Theoretical m/z 220.991932, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True", "255.96082": "Theoretical m/z 255.960786, Mass diff 0 (0.13 ppm), SMILES ClC=1C=CC(=CC1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H7Cl3]+, Rule of HR False"}, "num_peaks": "11", "peaks_json": [[150.04637, 0.22973341862993868], [151.05412, 0.1124176398547218], [186.02303, 0.7829112525582804], [187.02635, 0.10474341635793466], [188.02004, 0.25713584178008586], [220.99202, 0.10210375606350011], [255.96082, 1.0], [256.9642, 0.14152387093300553], [257.95782, 0.9481686568268648], [258.96121, 0.12526467156016707], [259.9549, 0.30203451651377566]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H2Cl8", "inchikey": "HHXNVASVVVNNDG-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,2',3,3',4,5',6,6'-Octachlorobiphenyl", "retention_time": null, "retention_index": 2473.0, "precursor_mz": 425.76611, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "424.75883400000004", "peak_comments": {"425.76611": "Theoretical m/z 425.765931, Mass diff 0 (0.42 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H2Cl8]+, Rule of HR False"}, "num_peaks": "32", "peaks_json": [[143.94353, 0.19917683692724733], [155.08545, 0.17406773422757627], [165.06982, 0.11842331263254445], [167.08545, 0.10563069247352032], [169.10109, 0.4058375056230976], [177.91374, 0.15695306977314818], [179.9108, 0.2274249426005877], [181.10103, 0.10125548434588039], [183.11674, 0.29783547254467807], [190.1676, 0.4896651847005007], [197.13242, 0.11088573281376884], [199.14803, 0.18079266689645906], [214.87974, 0.10051352756632334], [225.16374, 0.2224999853945516], [226.16644, 0.15015978360567625], [281.22656, 0.11646851941648312], [285.89044, 0.19120109365597743], [287.88751, 0.2607399704385724], [289.88458, 0.12792737002611454], [309.2576, 0.2491695342030391], [337.289, 0.11788583213081807], [355.82809, 0.28559376989992347], [357.82507, 0.5160099083362057], [359.82217, 0.3801103003464412], [361.81924, 0.10720983355630985], [365.3201, 0.16967091003627993], [425.76611, 0.10762696516308444], [427.76276, 0.8192248596416407], [428.76608, 0.11426543357734169], [429.75974, 1.0], [431.75684, 0.6385268360509204], [433.7536, 0.14203798585024158]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10Cl12", "inchikey": "GVYLCNUFSHDAAW-UHFFFAOYSA-N", "smiles": "C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Mirex", "retention_time": null, "retention_index": 2586.7, "precursor_mz": 512.64551, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "511.63823399999995", "num_peaks": "10", "peaks_json": [[234.84367, 0.43369352460900384], [236.84068, 0.6650499295086983], [238.83771, 0.44043433768188295], [240.83473, 0.13064329351758183], [269.81265, 0.5226724328502642], [271.80963, 1.0], [273.80661, 0.7510671782837015], [275.80356, 0.33307352323284967], [331.80939, 0.1291652453726816], [333.80643, 0.10356789930065016]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-CDRYSYESSA-N", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "beta-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1775.6, "precursor_mz": 271.0274, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "270.020124", "peak_comments": {"82.94498": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98396": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99962": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "108.96066": "Theoretical m/z 108.960634, Mass diff 0 (0.24 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "146.9762": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "180.93718": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91392": "Theoretical m/z 216.913995, Mass diff 0 (0.35 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "15", "peaks_json": [[82.94498, 0.12358550079761353], [84.98396, 0.16178388108625344], [86.99962, 0.10403278897407038], [108.96066, 0.32232231081818785], [110.95768, 0.2529851482736695], [145.96838, 0.1612639644827754], [146.9762, 0.10685685304298619], [147.96541, 0.10292187634679262], [172.96669, 0.1162758131348273], [180.93718, 1.0], [182.93419, 0.970081435279627], [184.93121, 0.31443599291954033], [216.91392, 0.3749595571839558], [218.91092, 0.48447220719713485], [220.90796, 0.24157583949292516]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-SHFUYGGZSA-N", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "alpha-1,2,3,4,5,6-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1732.4, "precursor_mz": 281.05096, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "280.043684", "peak_comments": {"84.98394": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "108.96063": "Theoretical m/z 108.960634, Mass diff 0 (0.03 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "180.93713": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91385": "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "12", "peaks_json": [[84.98394, 0.11674729921669122], [108.96063, 0.16541309679560318], [110.95766, 0.14710256941891034], [145.96834, 0.14364803519859948], [147.96538, 0.10023135935718985], [172.96664, 0.10793759803436878], [180.93713, 1.0], [182.93413, 0.9569332500243296], [184.93117, 0.30277119313032647], [216.91385, 0.2545604316360098], [218.91086, 0.3215038755594743], [220.9079, 0.16083102367457688]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-GNIYUCBRSA-N", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Lindane", "retention_time": null, "retention_index": 1798.0, "precursor_mz": 281.05078, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "280.043504", "peak_comments": {"84.98393": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "108.96062": "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "146.97615": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "180.93712": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91383": "Theoretical m/z 216.913995, Mass diff 0 (0.76 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "13", "peaks_json": [[84.98393, 0.12743808552662747], [108.96062, 0.204934009242788], [110.95764, 0.1805441408131234], [145.96832, 0.1555417745473629], [146.97615, 0.10705343847465693], [147.96536, 0.10372616589365341], [172.96664, 0.10761468791065139], [180.93712, 1.0], [182.93411, 0.9626849076540578], [184.93114, 0.3142059273939285], [216.91383, 0.2599034801934369], [218.91086, 0.340640567260198], [220.9079, 0.16171462447585847]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-GPIVLXJGSA-N", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "delta-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1842.6, "precursor_mz": 281.05093, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "280.043654", "peak_comments": {"84.98393": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "108.96062": "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "180.93712": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91385": "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "11", "peaks_json": [[84.98393, 0.13729176478711852], [108.96062, 0.21056893250811184], [110.95763, 0.1600108917772944], [145.96832, 0.14426211140229678], [147.96533, 0.10273773160498025], [180.93712, 1.0], [182.93413, 0.9922244956853058], [184.93115, 0.3100645363861578], [216.91385, 0.308632580354543], [218.91084, 0.3884841603462439], [220.9079, 0.1853256752152787]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-DCLYFUHFSA-N", "smiles": "Cl[C@H]1[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "epsilon-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1865.9, "precursor_mz": 281.05087, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "280.043594", "peak_comments": {"84.98395": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "108.96065": "Theoretical m/z 108.960634, Mass diff 0 (0.15 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "180.93716": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.9139": "Theoretical m/z 216.913995, Mass diff 0 (0.44 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "12", "peaks_json": [[84.98395, 0.11514677109813332], [108.96065, 0.15902631880748616], [110.95767, 0.13881215139284905], [145.96837, 0.17433819772737866], [147.96539, 0.1158377700799888], [172.96669, 0.12468671727985782], [180.93716, 1.0], [182.93417, 0.9604029329413964], [184.9312, 0.3096467440121301], [216.9139, 0.19383878522112022], [218.91093, 0.24660810379845877], [220.90796, 0.1192696278694617]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6HCl5", "inchikey": "CEOCDNVZRAIOQZ-UHFFFAOYSA-N", "smiles": "ClC1=CC(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Pentachlorobenzene", "retention_time": null, "retention_index": 1554.6, "precursor_mz": 247.85138, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "246.84410400000002", "peak_comments": {"247.85138": "Theoretical m/z 247.851548, Mass diff 0 (0.68 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5]+, Rule of HR False"}, "num_peaks": "7", "peaks_json": [[107.97605, 0.12669927202096], [214.87953, 0.12106185804651452], [242.88576, 0.10591030358100334], [247.85138, 0.624426461427925], [249.84834, 1.0], [251.84531, 0.6362565602567671], [253.84238, 0.2065958379626832]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6Cl6", "inchikey": "CKAPSXZOOQJIBF-UHFFFAOYSA-N", "smiles": "ClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Hexachlorobenzene", "retention_time": null, "retention_index": 1744.5, "precursor_mz": 281.81253, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "280.805254", "peak_comments": {"176.90585": "Theoretical m/z 176.906558, Mass diff 0 (0 ppm), Formula C6Cl3", "246.84361": "Theoretical m/z 246.843723, Mass diff 0 (0.46 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5-H]+, Rule of HR True", "281.81253": "Theoretical m/z 281.812562, Mass diff 0 (0.11 ppm), SMILES ClC=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6Cl6]+, Rule of HR False"}, "num_peaks": "13", "peaks_json": [[141.9371, 0.2369626242602266], [143.93411, 0.14496105624974515], [176.90585, 0.10266443391796096], [178.90289, 0.10278381055486786], [211.87474, 0.1600980795817937], [213.87176, 0.19777157033881917], [246.84361, 0.17558165690825692], [248.84064, 0.2867803035784051], [250.83769, 0.1798511968576649], [281.81253, 0.5143492690729664], [283.80948, 1.0], [285.80646, 0.7967881436308124], [287.8035, 0.34329247999536966]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H8Cl4", "inchikey": "ZDYJWDIWLRZXDB-UHFFFAOYSA-N", "smiles": "ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,4'-Dichlorodiphenyldichloroethylene", "retention_time": null, "retention_index": 2107.7, "precursor_mz": 315.93729, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "314.930014", "peak_comments": {"176.0619": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "315.93729": "Theoretical m/z 315.93747, Mass diff 0 (0.57 ppm), SMILES ClC(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H8Cl4]+, Rule of HR False"}, "num_peaks": "8", "peaks_json": [[176.0619, 0.256180944368024], [210.02303, 0.11865352352312271], [245.99974, 1.0], [247.00301, 0.15529878980233494], [247.99667, 0.6509146315878063], [249.99373, 0.10951290221335282], [315.93729, 0.1631848677457494], [317.9343, 0.2064044831477943]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10Cl4", "inchikey": "JWBOIMRXGHLCPP-UHFFFAOYSA-N", "smiles": "ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,4'-Dichlorodiphenyldichloroethane", "retention_time": null, "retention_index": 2185.6, "precursor_mz": 301.05832, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "300.051044", "peak_comments": {"165.06973": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "176.0619": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03073": "Theoretical m/z 199.030908, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "201.02777": "Theoretical m/z 201.023781, Mass diff -0.005 (0 ppm), Formula C10H11Cl2", "235.00748": "Theoretical m/z 235.007587, Mass diff 0 (0.46 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True"}, "num_peaks": "9", "peaks_json": [[165.06973, 0.584350598804732], [176.0619, 0.1298604133102326], [199.03073, 0.2838833840803587], [200.0386, 0.19955104110719868], [201.02777, 0.12001706628696929], [212.03862, 0.12325646716197533], [235.00748, 1.0], [236.01079, 0.11034039904287411], [237.00444, 0.6310846305365071]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9Cl5", "inchikey": "CVUGPAFCQJIYDT-UHFFFAOYSA-N", "smiles": "ClC1=CC=C(C=C1)C(C1=CC=CC=C1Cl)C(Cl)(Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,4'-Dichlorodiphenyltrichloroethane", "retention_time": null, "retention_index": 2336.2, "precursor_mz": 321.92813, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "320.920854", "peak_comments": {"165.06979": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "176.06195": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03081": "Theoretical m/z 199.030908, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "235.00755": "Theoretical m/z 235.007587, Mass diff 0 (0.16 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True"}, "num_peaks": "11", "peaks_json": [[165.06979, 0.5551509838832829], [176.06195, 0.14979188815851882], [199.03081, 0.17841016698884507], [200.03867, 0.15635927820898882], [212.0387, 0.18236225921782026], [235.00755, 1.0], [236.01086, 0.13846487141545197], [237.00452, 0.6377077382407667], [239.00159, 0.1082383923418258], [245.9997, 0.16072943195798148], [247.99672, 0.10828610184921679]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl4O2", "inchikey": "QIKHBBZEUNSCAF-UHFFFAOYSA-N", "smiles": "ClC1=CC2=C(OC3=C(Cl)C(Cl)=CC=C3O2)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "1,2,7,9-Tetrachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2339.3, "precursor_mz": 319.89587, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "318.888594", "peak_comments": {"256.93222": "Theoretical m/z 256.932773, Mass diff 0 (0 ppm), Formula C11H4Cl3O", "260.9263": "Theoretical m/z 260.927687, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O2", "284.92712": "Theoretical m/z 284.927143, Mass diff 0 (0.08 ppm), SMILES *C=1C(Cl)=CC=C2OC=3C=C(Cl)C=C(Cl)C3OC12, Annotation [C12H5Cl3O2-H]+, Rule of HR True", "319.89587": "Theoretical m/z 319.895997, Mass diff 0 (0.4 ppm), SMILES ClC=1C=C(Cl)C=2OC3=C(Cl)C(Cl)=CC=C3OC2C1, Annotation [C12H4Cl4O2]+, Rule of HR False"}, "num_peaks": "11", "peaks_json": [[121.0647, 0.11712516374895796], [193.96837, 0.2691090071851058], [195.96542, 0.19488607042197612], [256.93222, 0.26022686673812073], [258.92932, 0.2220386249057203], [260.9263, 0.15915902504862847], [284.92712, 0.11099202095986661], [286.92426, 0.10528561787940137], [319.89587, 0.34044400778055656], [321.89291, 1.0], [323.88989, 0.38846711126989797]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3", "inchikey": "BZTYNSQSZHARAZ-UHFFFAOYSA-N", "smiles": "C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,4,4'-Trichlorobiphenyl", "retention_time": null, "retention_index": 1905.2, "precursor_mz": 255.96072, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "254.95344400000002", "peak_comments": {"151.05411": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "255.96072": "Theoretical m/z 255.960786, Mass diff 0 (0.26 ppm), SMILES ClC=1C=CC(=CC1)C2=CC=C(Cl)C=C2Cl, Annotation [C12H7Cl3]+, Rule of HR False"}, "num_peaks": "9", "peaks_json": [[150.04633, 0.19675424064870714], [151.05411, 0.10741867997880139], [186.02295, 0.6615747380748548], [188.01996, 0.21788215870051034], [255.96072, 1.0], [256.96405, 0.12984992347004956], [257.9577, 0.9656694610290221], [258.96109, 0.11713529679908387], [259.95474, 0.3100617428074818]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "LAHWLEDBADHJGA-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,2',4,5,5'-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2135.0, "precursor_mz": 323.88284, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "322.875564", "peak_comments": {"288.91412": "Theoretical m/z 288.91399, Mass diff 0 (0.45 ppm), SMILES *C1=CC(Cl)=C(C=C1Cl)C2=CC(Cl)=CC=C2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True", "323.88284": "Theoretical m/z 323.882844, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "14", "peaks_json": [[126.97234, 0.1139760053801036], [127.97086, 0.1285862154467484], [184.00738, 0.2651781445777974], [253.94518, 0.8670228279793929], [255.94218, 0.825204831033351], [257.93924, 0.26642082185720606], [288.91412, 0.2570604940561985], [290.91113, 0.35259211821957104], [292.9082, 0.15617864584076604], [323.88284, 0.5617695117948425], [325.87982, 1.0], [326.88315, 0.10120138105975197], [327.8768, 0.6270619122201133], [329.87387, 0.20061377955846046]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "SXZSFWHOSHAKMN-UHFFFAOYSA-N", "smiles": "C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3',4,4',5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2262.5, "precursor_mz": 323.88257, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "322.875294", "peak_comments": {"323.88257": "Theoretical m/z 323.882844, Mass diff 0 (0.85 ppm), SMILES ClC=1C=CC(=CC1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "9", "peaks_json": [[184.00722, 0.1787996380990768], [253.94498, 0.47230986265774205], [255.94197, 0.4243421250101838], [257.93903, 0.1311869406937006], [323.88257, 0.6252434469776557], [325.87955, 1.0], [326.88287, 0.12558926817973268], [327.87649, 0.5884716975468778], [329.87357, 0.1991025371655954]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "RPUMZMSNLZHIGZ-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,2',3,4,4',5'-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2356.3, "precursor_mz": 357.84372, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "356.83644400000003", "peak_comments": {"322.87479": "Theoretical m/z 322.875019, Mass diff 0 (0.71 ppm), SMILES *C=1C=C(Cl)C(=CC1Cl)C=2C=CC(Cl)=C(Cl)C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84372": "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=C(Cl)C1Cl)C2=CC(Cl)=C(Cl)C=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "17", "peaks_json": [[143.95274, 0.14435782636369077], [144.95125, 0.1882991243292841], [217.96837, 0.31862367315063145], [219.96539, 0.2029870242125643], [287.9061, 0.6930703722038771], [289.90311, 0.8783236590668821], [290.90637, 0.11433919108504711], [291.90015, 0.3660049117831417], [322.87479, 0.14695576433353946], [324.87183, 0.23626033538665936], [326.86887, 0.14854607954961016], [357.84372, 0.5304308720621329], [359.84067, 1.0], [360.84402, 0.12931632161480763], [361.83768, 0.7826022174954016], [362.8411, 0.10219905959239332], [363.83466, 0.329890068176227]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "MVWHGTYKUMDIHL-UHFFFAOYSA-N", "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,2',4,4',5,5'-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2293.5, "precursor_mz": 367.8283, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "366.821024", "peak_comments": {"108.98398": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "322.87488": "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84375": "Theoretical m/z 357.843873, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "20", "peaks_json": [[108.98398, 0.11944395091132891], [143.95279, 0.170697498347331], [144.95128, 0.20731272018913255], [145.9498, 0.1502604254202101], [217.96841, 0.365750055622516], [219.96542, 0.22967257145692577], [287.90616, 0.7727412056400431], [288.90942, 0.10509454227071119], [289.90314, 0.9974253577848313], [290.90637, 0.12727472080698266], [291.90021, 0.4722331599831612], [293.89728, 0.10716337973611718], [322.87488, 0.22668296126271914], [324.87186, 0.3732330847527079], [326.8689, 0.23192468311172362], [357.84375, 0.5179800783357102], [359.84073, 1.0], [360.84415, 0.1242162827512577], [361.83774, 0.771675974434451], [363.83472, 0.3284025373471181]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "WBHQEUPUMONIKF-UHFFFAOYSA-N", "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,2',3,4,4',5,5'-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2504.8, "precursor_mz": 391.80481, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "390.797534", "peak_comments": {"356.83578": "Theoretical m/z 356.836048, Mass diff 0 (0.75 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.80481": "Theoretical m/z 391.804902, Mass diff 0 (0.23 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "23", "peaks_json": [[125.96443, 0.10519364740534816], [126.96295, 0.1039246591209955], [160.93321, 0.14225803382314006], [161.93175, 0.23561916699761715], [162.93027, 0.11483723441223193], [251.92937, 0.3757637716772571], [253.92639, 0.3709422367288854], [255.92346, 0.10128636318506751], [321.86694, 0.6255620987225311], [323.86392, 1.0], [324.8671, 0.12798475972994441], [325.86096, 0.5885220164813344], [327.85797, 0.1862573843328038], [356.83578, 0.16020175569234843], [358.83282, 0.267397136450887], [360.82986, 0.2275734503243315], [391.80481, 0.4156872600608949], [393.80167, 0.8739450953137411], [394.80502, 0.12031911900979614], [395.79871, 0.784703261517077], [396.80212, 0.11182765339555202], [397.79572, 0.4226051595181361], [399.79269, 0.11401968328038126]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "HCWZEPKLWVAEOV-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,2',5,5'-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1967.4, "precursor_mz": 289.92169, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "288.914414", "peak_comments": {"254.95282": "Theoretical m/z 254.952961, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92169": "Theoretical m/z 289.921815, Mass diff 0 (0.43 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "14", "peaks_json": [[109.99176, 0.11956254866316096], [150.04626, 0.23743404372439317], [184.00725, 0.11146855820268203], [219.98395, 1.0], [220.98724, 0.1299549538186953], [221.98093, 0.6463700995601327], [223.97798, 0.10699687266493904], [254.95282, 0.4269302843638292], [256.94983, 0.41247469795907615], [258.94696, 0.12808340158087655], [289.92169, 0.6797940185442729], [291.91867, 0.872578333324925], [292.92203, 0.11318539732402363], [293.91571, 0.41955968983383474]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "CKUBKYSLNCKBOI-UHFFFAOYSA-N", "smiles": "C1=CC(=CC(=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3',4,6-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1958.0, "precursor_mz": 289.92172, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "288.914444", "peak_comments": {"289.92172": "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "10", "peaks_json": [[149.02322, 0.186950241809456], [150.04628, 0.17970502020472892], [219.98398, 0.6878177968060808], [220.98724, 0.10715940930064821], [221.98097, 0.4227938932709468], [289.92172, 0.8007852565584458], [290.92511, 0.11325929556235725], [291.9187, 1.0], [292.92203, 0.14498303172651028], [293.91571, 0.4723283060392258]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "HDULUCZRGGWTMZ-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3',5',6-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1964.7, "precursor_mz": 289.92172, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "288.914444", "peak_comments": {"254.9529": "Theoretical m/z 254.952961, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=C(Cl)C=C(Cl)C2, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92172": "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "10", "peaks_json": [[150.04626, 0.18666041219279686], [219.98396, 0.7420163556850798], [220.98727, 0.10269741878905546], [221.98094, 0.48662445791189646], [254.9529, 0.1141148796956125], [256.94998, 0.11130339958627042], [289.92172, 0.7911178382696651], [291.9187, 1.0], [292.92203, 0.13254535673106965], [293.91568, 0.4014158193858514]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "SUOAMBOBSWRMNQ-UHFFFAOYSA-N", "smiles": "ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,2',3,4',5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2134.2, "precursor_mz": 323.88272, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "322.875444", "peak_comments": {"108.98399": "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "288.914": "Theoretical m/z 288.91399, Mass diff 0 (0.04 ppm), SMILES *C1=C(Cl)C=C(Cl)C=C1C=2C=CC(Cl)=CC2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True", "323.88272": "Theoretical m/z 323.882844, Mass diff 0 (0.38 ppm), SMILES ClC=1C=CC(=C(Cl)C1)C2=CC(Cl)=CC(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "19", "peaks_json": [[108.98399, 0.10010905345871565], [126.97229, 0.144272806202161], [127.9708, 0.14053400754928005], [184.00729, 0.3294525483551339], [186.00435, 0.10871169991761895], [217.96838, 0.10513255513723739], [253.94508, 1.0], [254.94836, 0.13549704571376575], [255.94206, 0.9678750919777395], [256.9454, 0.12237433538074367], [257.93912, 0.3051480788358078], [288.914, 0.4082757165290239], [290.91101, 0.5182461418930295], [292.90805, 0.24761612065216854], [323.88272, 0.611410470123654], [325.87967, 0.971118588277785], [326.883, 0.12489663961157653], [327.87665, 0.6057319947617469], [329.87372, 0.19973815019105043]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "BQENMISTWGTJIJ-UHFFFAOYSA-N", "smiles": "ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3,3',4,5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2258.7, "precursor_mz": 323.88266, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "322.875384", "peak_comments": {"323.88266": "Theoretical m/z 323.882844, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=C(C1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "8", "peaks_json": [[184.00726, 0.2184289123482352], [253.94501, 0.5555143003416603], [255.94203, 0.5326602426570348], [257.93909, 0.16377894634762327], [323.88266, 0.6293139761323833], [325.87961, 1.0], [327.87656, 0.6337241179947721], [329.87363, 0.20111698346967805]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "MXVAYAXIPRGORY-UHFFFAOYSA-N", "smiles": "ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "3,3',4,5,5'-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2316.2, "precursor_mz": 323.88278, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "322.87550400000003", "peak_comments": {"323.88278": "Theoretical m/z 323.882844, Mass diff 0 (0.2 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "9", "peaks_json": [[184.00734, 0.17586729353059583], [253.9451, 0.46088696200599566], [255.94211, 0.44144316841605397], [257.93915, 0.13953787833547612], [323.88278, 0.627164070596918], [325.87973, 1.0], [326.88306, 0.127401931547596], [327.87665, 0.6277911537364534], [329.87369, 0.20088246943049248]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "PITHIPNORFGJPI-UHFFFAOYSA-N", "smiles": "ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3',4,4',5',6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2305.4, "precursor_mz": 357.84381, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "356.83653400000003", "peak_comments": {"357.84381": "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC(Cl)=C(C(Cl)=C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "13", "peaks_json": [[143.95281, 0.12186479809128566], [144.95129, 0.15084134008401126], [145.94981, 0.11475556872011321], [217.96841, 0.2681144200349916], [219.96544, 0.16696852719929164], [287.90616, 0.5579816661635268], [289.90314, 0.7099100408384966], [291.90018, 0.3437775651435183], [357.84381, 0.523764169746294], [359.84076, 1.0], [360.84412, 0.1268884227519468], [361.83771, 0.785287662262603], [363.83475, 0.3267529677769785]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "JHJMZCXLJXRCHK-UHFFFAOYSA-N", "smiles": "ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3,3',4,5,6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2357.8, "precursor_mz": 357.84369, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "356.836414", "peak_comments": {"357.84369": "Theoretical m/z 357.843873, Mass diff 0 (0.51 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "15", "peaks_json": [[143.95274, 0.15132014320375844], [144.95126, 0.12949638913900952], [217.96834, 0.35604153693235996], [219.96535, 0.22503870916652924], [287.90607, 0.6502192352411409], [288.90939, 0.1014972467115987], [289.90305, 0.8121455160810562], [290.9064, 0.11906080693812211], [291.90012, 0.3805620953764327], [357.84369, 0.5513754220069388], [359.84064, 1.0], [360.84399, 0.14428620619443422], [361.83758, 0.783697090151979], [362.841, 0.10949574069734469], [363.8346, 0.31273539429709135]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "HAZQOLYHFUUJJN-UHFFFAOYSA-N", "smiles": "ClC1=CC=C(Cl)C(=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3,3',4',5',6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2356.1, "precursor_mz": 357.84381, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "356.83653400000003", "peak_comments": {"357.84381": "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "14", "peaks_json": [[143.95281, 0.11765425970710866], [144.95131, 0.15066335395025868], [145.9498, 0.10964891075316306], [217.9684, 0.2721105823389672], [219.96542, 0.17258976047659536], [287.90616, 0.548282176898278], [289.90314, 0.7180832290813438], [291.90018, 0.3425441019963851], [357.84381, 0.5181126563536642], [359.84076, 1.0], [360.84412, 0.12112084102657891], [361.83771, 0.7953391578255142], [362.8411, 0.10102257339307637], [363.83472, 0.3337230947178776]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "ZAGRQXMWMRUYRB-UHFFFAOYSA-N", "smiles": "ClC1=CC=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3,3',4',5,6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2360.8, "precursor_mz": 357.84372, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "356.83644400000003", "peak_comments": {"357.84372": "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=CC1Cl)C2=C(Cl)C(Cl)=CC(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "11", "peaks_json": [[143.95276, 0.10194138585975374], [144.95126, 0.11834447359393176], [217.96837, 0.2343739216884521], [219.96538, 0.18259496392875968], [287.9061, 0.5451058033039716], [289.90308, 0.6357453589470978], [291.90015, 0.27893575588576824], [357.84372, 0.4677077884474014], [359.8407, 1.0], [361.83765, 0.7728497029986188], [363.83469, 0.3310555226054107]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "SSTJUBQGYXNFFP-UHFFFAOYSA-N", "smiles": "ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3,3',4',5,5',6-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2504.6, "precursor_mz": 391.8049, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "390.797624", "peak_comments": {"391.8049": "Theoretical m/z 391.804902, Mass diff 0 (0 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "14", "peaks_json": [[160.93323, 0.11466256087968972], [161.93172, 0.1511312870266689], [162.93024, 0.11911991420769333], [251.92937, 0.3115512336518687], [253.92639, 0.30397417964981344], [321.86694, 0.4805559537785768], [323.86392, 0.8262286041228353], [325.86093, 0.5315069749300312], [327.858, 0.16546971051123657], [391.8049, 0.3772814681212785], [393.8017, 1.0], [395.79868, 0.9570116096002315], [397.79565, 0.5034961290569777], [399.79269, 0.15857337571287303]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H24O3", "inchikey": "SMKRKQBMYOFFMU-UHFFFAOYSA-N", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Prallethrin", "retention_time": null, "retention_index": 2097.0, "precursor_mz": 286.00912, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "285.001844", "peak_comments": {"77.03854": "Theoretical m/z 77.038575, Mass diff 0 (0.46 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True", "79.05421": "Theoretical m/z 79.054226, Mass diff 0 (0.2 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True", "81.06987": "Theoretical m/z 81.069878, Mass diff 0 (-0.09 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05422": "Theoretical m/z 91.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069873, Mass diff 0 (0.07 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085524, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True", "103.05421": "Theoretical m/z 103.054229, Mass diff 0 (0.18 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True", "105.06987": "Theoretical m/z 105.069879, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True", "123.11674": "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"}, "num_peaks": "10", "peaks_json": [[77.03854, 0.2490465293668955], [79.05421, 0.4322654462242563], [81.06987, 0.8927383676582761], [91.05422, 0.17621662852784134], [93.06988, 0.1086651411136537], [95.08552, 0.21961098398169338], [103.05421, 0.19533943554538521], [105.06987, 0.26085430968726164], [123.11674, 1.0], [124.12013, 0.10585812356979404]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H24O3", "inchikey": "SMKRKQBMYOFFMU-UHFFFAOYSA-N", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Prallethrin", "retention_time": null, "retention_index": 2102.2, "precursor_mz": 299.06155, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "298.054274", "peak_comments": {"77.03857": "Theoretical m/z 77.038575, Mass diff 0 (0.07 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True", "79.05423": "Theoretical m/z 79.054226, Mass diff 0 (0.06 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True", "81.06989": "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05425": "Theoretical m/z 91.054223, Mass diff 0 (0.29 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.085524, Mass diff 0 (0.17 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True", "103.05423": "Theoretical m/z 103.054229, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True", "105.0699": "Theoretical m/z 105.069879, Mass diff 0 (0.2 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True", "123.11678": "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"}, "num_peaks": "9", "peaks_json": [[77.03857, 0.25578856152512996], [79.05423, 0.49189774696707106], [81.06989, 0.8716031195840555], [91.05425, 0.18207105719237435], [95.08554, 0.2644887348353553], [103.05423, 0.19050259965337954], [105.0699, 0.22903812824956674], [123.11678, 1.0], [124.12021, 0.12684575389948008]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H26O3", "inchikey": "VEMKTZHHVJILDY-WOJBJXKFSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Resmethrin", "retention_time": null, "retention_index": 2394.5, "precursor_mz": 338.18805, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "337.180774", "peak_comments": {"71.08552": "Theoretical m/z 71.085524, Mass diff 0 (0.05 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True", "79.05422": "Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06989": "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.0855": "Theoretical m/z 83.085529, Mass diff 0 (0.35 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "85.10119": "Theoretical m/z 85.101179, Mass diff 0 (0.13 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "95.08553": "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054223, Mass diff 0 (0.03 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True", "123.11678": "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.062054, Mass diff 0 (0.19 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False", "129.06982": "Theoretical m/z 129.069879, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-3H]+, Rule of HR True", "141.06978": "Theoretical m/z 141.069879, Mass diff 0 (0.7 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True", "143.08548": "Theoretical m/z 143.085529, Mass diff 0 (0.34 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True", "171.08034": "Theoretical m/z 171.080448, Mass diff 0 (0.63 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True"}, "num_peaks": "15", "peaks_json": [[71.08552, 0.11941837275072957], [79.05422, 0.13118162048878323], [81.06989, 0.5417009385809738], [83.0855, 0.13361539588286328], [85.10119, 0.1362745208504693], [91.05424, 0.20537233383285822], [95.08553, 0.15193631621052156], [115.05422, 0.270211039875607], [123.11678, 0.47303128978828407], [128.06203, 1.0], [129.06982, 0.1748938040134759], [141.06978, 0.21640882919629076], [143.08548, 0.7566393618100078], [171.08034, 0.22246509898480016], [172.08814, 0.12959853973476354]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H26O3", "inchikey": "VEMKTZHHVJILDY-VQTJNVASSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Resmethrin", "retention_time": null, "retention_index": 2407.6, "precursor_mz": 326.96612, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "325.958844", "peak_comments": {"79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "95.08557": "Theoretical m/z 95.085527, Mass diff 0 (0.45 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "115.05426": "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True", "123.11682": "Theoretical m/z 123.116825, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "128.06206": "Theoretical m/z 128.062054, Mass diff 0 (0.05 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False", "141.06987": "Theoretical m/z 141.069879, Mass diff 0 (0.06 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True", "143.08553": "Theoretical m/z 143.085529, Mass diff 0 (0.01 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True", "171.08035": "Theoretical m/z 171.080448, Mass diff 0 (0.57 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True"}, "num_peaks": "12", "peaks_json": [[79.05426, 0.14477662959164891], [81.06992, 0.5882551953231137], [91.05428, 0.2173998404810111], [95.08557, 0.12247026548517438], [115.05426, 0.2763622658708247], [123.11682, 0.5740352168844715], [128.06206, 1.0], [129.06545, 0.1784929837939225], [141.06987, 0.21189205297432795], [143.08553, 0.6698412698412698], [171.08035, 0.19726012989403383], [172.08826, 0.1101943151639452]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25NO4", "inchikey": "CXBMCYHAMVGWJQ-HUUCEWRRSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Tetramethrin", "retention_time": null, "retention_index": 2448.8, "precursor_mz": 327.03519, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "326.027914", "peak_comments": {"135.04404": "Theoretical m/z 135.044061, Mass diff 0 (0.16 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True", "164.07051": "Theoretical m/z 164.070606, Mass diff 0 (0.58 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True"}, "num_peaks": "3", "peaks_json": [[135.04404, 0.11607213506261824], [164.07051, 1.0], [165.07387, 0.10446204421042031]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25NO4", "inchikey": "CXBMCYHAMVGWJQ-CABCVRRESA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Tetramethrin", "retention_time": null, "retention_index": 2468.0, "precursor_mz": 327.03525, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "326.02797400000003", "peak_comments": {"79.05426": "Theoretical m/z 79.054223, Mass diff 0 (0.46 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "123.11681": "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "135.04407": "Theoretical m/z 135.044061, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True", "164.07054": "Theoretical m/z 164.070606, Mass diff 0 (0.4 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True"}, "num_peaks": "7", "peaks_json": [[79.05426, 0.15483202084206685], [81.06992, 0.19882971728029697], [107.04917, 0.18171135304251004], [123.11681, 0.17848686661427257], [135.04407, 0.1242956593195492], [164.07054, 1.0], [165.07394, 0.1358851419432427]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22ClF3O2", "inchikey": "OMFRMAHOUUJSGP-IRHGGOMRSA-N", "smiles": "CC1=C(C=CC=C1COC(=O)[C@@H]1[C@H](\\C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Bifenthrin", "retention_time": null, "retention_index": 2464.2, "precursor_mz": 355.06982, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "354.062544", "peak_comments": {"165.06984": "Theoretical m/z 165.069879, Mass diff 0 (0.24 ppm), SMILES *C1=C(C=CC=C1C*)C=2C=CC=CC2, Annotation [C13H12-3H]+, Rule of HR True", "166.07752": "Theoretical m/z 166.077704, Mass diff 0 (1.11 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C13H12-2H]+, Rule of HR False", "179.08542": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.10103": "Theoretical m/z 181.101169, Mass diff 0 (0.77 ppm), SMILES *CC1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C14H14-H]+, Rule of HR True"}, "num_peaks": "6", "peaks_json": [[165.06984, 0.621564578609167], [166.07752, 0.7657504519268457], [167.08099, 0.1262454620172233], [179.08542, 0.10610962100334094], [181.10103, 1.0], [182.10442, 0.13922533078281138]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H23NO3", "inchikey": "XQUXKZZNEFRCAW-UHFFFAOYSA-N", "smiles": "CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Fenpropathrin", "retention_time": null, "retention_index": 2481.2, "precursor_mz": 349.16678, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "348.159504", "peak_comments": {"97.1012": "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C1C(C)(C)C1(C)C, Annotation [C7H14-H]+, Rule of HR True", "125.09609": "Theoretical m/z 125.096088, Mass diff 0 (0.02 ppm), SMILES *C(=O)C1C(C)(C)C1(C)C, Annotation [C8H14O-H]+, Rule of HR True", "141.06982": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06973": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "180.08066": "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06464": "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "210.06744": "Theoretical m/z 210.067532, Mass diff 0 (0.44 ppm), SMILES *OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C14H14O2-4H]+, Rule of HR False"}, "num_peaks": "11", "peaks_json": [[97.1012, 0.3281252992326541], [125.09609, 0.17618566686926293], [141.06982, 0.11818114927513881], [152.06195, 0.18774978052072278], [153.06973, 0.1101055214031353], [180.08066, 0.17173207703495844], [181.06464, 1.0], [182.06801, 0.1425798869291145], [209.08347, 0.16276643675519417], [210.06744, 0.129631365529003], [265.0733, 0.25570973701796457]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H26O3", "inchikey": "SBNFWQZLDJGRLK-SFTDATJTSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Phenothrin", "retention_time": null, "retention_index": 2517.1, "precursor_mz": 344.97644, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "343.96916400000003", "peak_comments": {"79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03856": "Theoretical m/z 89.038575, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "91.05427": "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08546": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "181.06467": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "183.08037": "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"}, "num_peaks": "16", "peaks_json": [[79.05424, 0.18103173233329672], [81.06992, 0.7301574848451564], [89.03856, 0.10629573258435193], [91.05427, 0.11011386400129712], [95.08556, 0.14984335200556506], [115.05421, 0.12745759520484537], [123.1168, 0.8356111363909766], [124.12017, 0.10623296878023777], [153.06979, 0.2483772941477983], [154.07768, 0.10013441914714451], [155.08546, 0.15347842232717726], [165.06982, 0.2071205535767523], [168.05693, 0.23700135465210545], [181.06467, 0.11844575899745284], [183.08037, 1.0], [184.08824, 0.26381718995988346]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H26O3", "inchikey": "SBNFWQZLDJGRLK-UHFFFAOYSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Phenothrin", "retention_time": null, "retention_index": 2532.4, "precursor_mz": 344.97592, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "343.968644", "peak_comments": {"79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05425": "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.085527, Mass diff 0 (0.14 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "153.06978": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08539": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "181.06467": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "183.08034": "Theoretical m/z 183.080448, Mass diff 0 (0.59 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"}, "num_peaks": "15", "peaks_json": [[79.05424, 0.2212694825617967], [81.0699, 0.7819770286326678], [91.05425, 0.11592502853947767], [95.08554, 0.1661335414579596], [115.05424, 0.10376954080562868], [123.1168, 1.0], [124.12022, 0.1092339771218228], [153.06978, 0.24717983365561588], [154.07761, 0.10073270740628568], [155.08539, 0.15112876546373738], [165.06981, 0.20661999394264147], [168.0569, 0.24452042028749155], [181.06467, 0.14259837383221116], [183.08034, 0.9423153088087971], [184.08366, 0.260331290916292]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H25NO3", "inchikey": "FJDPATXIBIBRIM-UHFFFAOYSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Cyphenothrin", "retention_time": null, "retention_index": 2652.8, "precursor_mz": 375.18237, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "374.175094", "peak_comments": {"77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "121.10117": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11679": "Theoretical m/z 123.116825, Mass diff 0 (0.28 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "153.06972": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "180.08072": "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"}, "num_peaks": "14", "peaks_json": [[77.03858, 0.11206461383139828], [79.05424, 0.25956270432987727], [81.0699, 0.9871316776391426], [91.05426, 0.1196312613810255], [93.06992, 0.10701137243604822], [95.08556, 0.229211541053622], [121.10117, 0.26194132214149607], [123.11679, 1.0], [124.12021, 0.10449796628177106], [152.06197, 0.2242058720145043], [153.06972, 0.1266376122905825], [180.08072, 0.11234476215143338], [181.06468, 0.6705297181866475], [209.08353, 0.10903319757592415]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H25NO3", "inchikey": "FJDPATXIBIBRIM-QFMSAKRMSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Cyphenothrin", "retention_time": null, "retention_index": 2656.7, "precursor_mz": 365.31995, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "364.312674", "peak_comments": {"77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "121.10118": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11681": "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"}, "num_peaks": "14", "peaks_json": [[77.03859, 0.11065027172558209], [79.05425, 0.24311649299496435], [81.06992, 0.9506375579598145], [91.05428, 0.11884878097422347], [93.06995, 0.10080333549384254], [95.08556, 0.22104190556912798], [121.10118, 0.2527234880590318], [123.11681, 1.0], [124.12022, 0.101638455402104], [152.06198, 0.22234132721743033], [153.06979, 0.10410018946003889], [180.08069, 0.10850638181183626], [181.06468, 0.646750511043526], [209.08356, 0.10535286932243107]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C26H23F2NO4", "inchikey": "GBIHOLCMZGAKNG-UHFFFAOYSA-N", "smiles": "CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Flucythrinate_isomer1", "retention_time": null, "retention_index": 2833.7, "precursor_mz": 451.1593, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "450.152024", "peak_comments": {"107.0492": "Theoretical m/z 107.049141, Mass diff 0 (0.55 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "157.04596": "Theoretical m/z 157.045948, Mass diff 0 (0.08 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True", "181.06477": "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "199.0929": "Theoretical m/z 199.092899, Mass diff 0 (0.01 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True"}, "num_peaks": "8", "peaks_json": [[107.0492, 0.28126786850934826], [152.06204, 0.11462277891057385], [157.04596, 1.0], [181.06477, 0.45840211023723987], [184.03307, 0.19032996731074214], [199.0929, 0.4239705041481913], [225.04298, 0.32955195218521754], [225.07846, 0.32934562147349794]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C26H23F2NO4", "inchikey": "GBIHOLCMZGAKNG-UHFFFAOYSA-N", "smiles": "CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Flucythrinate_isomer2", "retention_time": null, "retention_index": 2862.3, "precursor_mz": 451.15881, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "450.151534", "peak_comments": {"107.04916": "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "157.04588": "Theoretical m/z 157.045948, Mass diff 0 (0.43 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "199.0928": "Theoretical m/z 199.092899, Mass diff 0 (0.5 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True"}, "num_peaks": "7", "peaks_json": [[107.04916, 0.2662992801291935], [157.04588, 1.0], [181.06467, 0.33440143061777505], [184.03294, 0.1652637245330876], [199.0928, 0.3905677764294773], [225.04286, 0.23083127286661861], [225.07837, 0.2601808344662099]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H22ClNO3", "inchikey": "NYPJDWWKZLNGGM-RPWUZVMVSA-N", "smiles": "CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Fenvalerate", "retention_time": null, "retention_index": 2945.0, "precursor_mz": 419.1279, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "418.120624", "peak_comments": {"115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "125.01525": "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "167.06209": "Theoretical m/z 167.062198, Mass diff 0 (0.65 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True", "169.06471": "Theoretical m/z 169.064792, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "181.06465": "Theoretical m/z 181.064798, Mass diff 0 (0.82 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "225.04283": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl"}, "num_peaks": "13", "peaks_json": [[115.05422, 0.13834418866958106], [125.01525, 1.0], [126.01859, 0.1006623852114002], [127.01228, 0.32405119542549976], [141.06985, 0.11812908078993653], [152.00226, 0.2683253513372186], [152.06195, 0.11785334721816951], [167.06209, 0.18376884067864369], [169.06471, 0.14544544356965217], [181.06465, 0.42773326480149415], [209.08351, 0.10335101062154273], [225.04283, 0.5379544138341512], [225.07832, 0.5269313173550636]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H22ClNO3", "inchikey": "NYPJDWWKZLNGGM-UHFFFAOYSA-N", "smiles": "CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Fenvalerate", "retention_time": null, "retention_index": 2965.3, "precursor_mz": 419.12869, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "418.121414", "peak_comments": {"125.01526": "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "167.06207": "Theoretical m/z 167.062198, Mass diff 0 (0.77 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "225.04283": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl"}, "num_peaks": "8", "peaks_json": [[125.01526, 1.0], [127.01229, 0.2448858925616286], [141.06985, 0.12025130391985228], [167.06207, 0.1791068933510823], [169.03462, 0.11994080748890966], [181.06467, 0.3667458322460453], [225.04283, 0.49084531001747367], [225.07834, 0.28912502766391074]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Br2NO3", "inchikey": "OWZREIFADZCYQD-NSHGMRRFSA-N", "smiles": "CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Deltamethrin", "retention_time": null, "retention_index": 3045.5, "precursor_mz": 489.12466, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "488.117384", "peak_comments": {"77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.0621": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06994": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "147.06555": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "180.08067": "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.0647": "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "254.90257": "Theoretical m/z 254.902014, Mass diff -0.001 (0 ppm), Formula C6H9Br2O", "266.99918": "Theoretical m/z 267.002067, Mass diff 0.002 (0 ppm), Formula C12H12BrO2"}, "num_peaks": "15", "peaks_json": [[77.03859, 0.17871327345759805], [91.05428, 0.34011824705510674], [92.0621, 0.11608069684524078], [93.06994, 0.2044274946969355], [147.06555, 0.10369183553730198], [171.98817, 0.5830888658211851], [180.08067, 0.19115855034526336], [181.0647, 1.0], [182.06799, 0.10088233966692242], [191.00095, 0.10227016292819426], [207.03229, 0.4587263618720946], [229.00143, 0.11325991785891591], [252.90463, 0.28197635058897863], [254.90257, 0.10021663582614974], [266.99918, 0.15253644446450332]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11Cl3NO4P", "inchikey": "OTMOUPHCTWPNSL-UHFFFAOYSA-N", "smiles": "CCOP(=O)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Chlorpyrifos oxon", "retention_time": null, "retention_index": 1968.1, "precursor_mz": 307.92197, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "306.914694", "peak_comments": {"97.97922": "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN", "98.98415": "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P", "106.94496": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "109.0049": "Theoretical m/z 109.004909, Mass diff 0 (0.08 ppm), SMILES *OP(*)(=O)OCC, Annotation [C2H7O3P-H]+, Rule of HR True", "168.92459": "Theoretical m/z 168.922426, Mass diff -0.003 (0 ppm), Formula H4Cl2O4P", "196.91951": "Theoretical m/z 196.919648, Mass diff 0 (0.7 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H2Cl3NO]+, Rule of HR False", "241.91696": "Theoretical m/z 241.917675, Mass diff 0 (0 ppm), Formula C5H3Cl2NO4P", "243.91408": "Theoretical m/z 243.912372, Mass diff -0.002 (0 ppm), Formula C9HCl3NO", "269.94836": "Theoretical m/z 269.948413, Mass diff 0 (0.2 ppm), SMILES *OP(=O)(OC1=NC(Cl)=C(Cl)C=C1*)OCC, Annotation [C7H8Cl2NO4P-H]+, Rule of HR True", "271.94546": "Theoretical m/z 271.941302, Mass diff -0.005 (0 ppm), Formula C4H10Cl3NO4P", "277.89368": "Theoretical m/z 277.893812, Mass diff 0 (0.48 ppm), SMILES *OP(=O)(O*)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO4P+H]+, Rule of HR True", "279.89072": "Theoretical m/z 279.888873, Mass diff -0.002 (0 ppm), Formula C8H2Cl3NO2P", "297.97955": "Theoretical m/z 297.979725, Mass diff 0 (0.59 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(=O)(OCC)OCC, Annotation [C9H12Cl2NO4P-H]+, Rule of HR True"}, "num_peaks": "19", "peaks_json": [[97.97922, 0.13879261662477438], [98.98415, 0.24827355840742915], [106.94496, 0.15296032598465303], [108.94201, 0.11051071667164945], [109.0049, 0.43091834512591676], [168.92459, 0.2433996596944632], [170.9216, 0.24906342158393405], [196.91951, 0.5189364160142913], [198.91653, 0.4678573669505007], [200.91356, 0.15024009625996096], [241.91696, 1.0], [243.91408, 0.6419760605020429], [245.9111, 0.10030524151727549], [269.94836, 0.7031406288639627], [271.94546, 0.4550128629587389], [277.89368, 0.13607976879892814], [279.89072, 0.13491527425599686], [297.97955, 0.3228122820032997], [299.97653, 0.20004023134870982]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H19ClF3NO3", "inchikey": "ZXQYGBMAQZUVMI-GCMPRSNUSA-N", "smiles": "CC1(C)[C@@H](\\C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "lambda-Cyhalothrin", "retention_time": null, "retention_index": 2585.3, "precursor_mz": 449.1003, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "448.093024", "peak_comments": {"141.05103": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "152.062": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "161.05722": "Theoretical m/z 161.05726, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.0647": "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "197.03386": "Theoretical m/z 197.033939, Mass diff 0 (0.4 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True"}, "num_peaks": "8", "peaks_json": [[141.05103, 0.4631929584399054], [152.062, 0.12213888588685952], [161.05722, 0.14425399570109393], [180.08073, 0.15807774055261356], [181.0647, 1.0], [182.06804, 0.1305368829328626], [197.03386, 0.2771608007012741], [209.08357, 0.1316406690923064]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H14ClF7O2", "inchikey": "ZFHGXWPMULPQSE-WTKPLQERSA-N", "smiles": "CC1=C(F)C(F)=C(COC(=O)C2C(\\C=C(/Cl)C(F)(F)F)C2(C)C)C(F)=C1F", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Tefluthrin", "retention_time": null, "retention_index": 1811.8, "precursor_mz": 383.08758, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "382.080304", "peak_comments": {"127.03537": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "141.051": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "161.05719": "Theoretical m/z 161.05726, Mass diff 0 (0.43 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True", "177.03206": "Theoretical m/z 177.032184, Mass diff 0 (0.7 ppm), SMILES *CC1=C(F)C(F)=C(C(F)=C1F)C, Annotation [C8H6F4-H]+, Rule of HR True", "197.03381": "Theoretical m/z 197.033939, Mass diff 0 (0.65 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True"}, "num_peaks": "5", "peaks_json": [[127.03537, 0.168334265377461], [141.051, 0.2939479080255476], [161.05719, 0.1010266564620506], [177.03206, 1.0], [197.03381, 0.1809211974993059]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H12Cl2F4O2", "inchikey": "DDVNRFNDOPPVQJ-HQJQHLMTSA-N", "smiles": "CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=C(F)C(F)=CC(F)=C1F", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Transfluthrin", "retention_time": null, "retention_index": 1902.5, "precursor_mz": 338.04614, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "337.038864", "peak_comments": {"91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "127.03094": "Theoretical m/z 127.030908, Mass diff 0 (0.25 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "129.02795": "Theoretical m/z 129.028259, Mass diff 0 (0 ppm), Formula C4H8ClF2", "143.01034": "Theoretical m/z 143.010309, Mass diff 0 (0.22 ppm), SMILES *C1=C(F)C=C(F)C(F)=C1C*, Annotation [C7H5F3-3H]+, Rule of HR True", "163.01645": "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *CC=1C(F)=C(F)C=C(F)C1F, Annotation [C7H4F4-H]+, Rule of HR True"}, "num_peaks": "6", "peaks_json": [[91.05428, 0.47580434751839906], [127.03094, 0.44154265093458106], [129.02795, 0.14968665704040918], [143.01034, 0.17482552964667433], [163.01645, 1.0], [165.00458, 0.14328053134377622]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H20Cl2O3", "inchikey": "RLLPVAHGXHCWKJ-HKUYNNGSSA-N", "smiles": "CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Permethrin", "retention_time": null, "retention_index": 2686.3, "precursor_mz": 375.05478, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "374.047504", "peak_comments": {"91.05429": "Theoretical m/z 91.054226, Mass diff 0 (0.71 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00758": "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06987": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "183.08038": "Theoretical m/z 183.080448, Mass diff 0 (0.37 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"}, "num_peaks": "9", "peaks_json": [[91.05429, 0.15175561626672698], [127.03095, 0.19163763551255503], [153.06985, 0.14876642246854715], [155.08548, 0.12241669131849583], [163.00758, 0.10724868185219344], [165.06987, 0.14995319052673708], [168.05693, 0.15806323629213287], [183.08038, 1.0], [184.08372, 0.1565472358048967]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H20Cl2O3", "inchikey": "RLLPVAHGXHCWKJ-MJGOQNOKSA-N", "smiles": "CC1([C@@H]([C@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Permethrin", "retention_time": null, "retention_index": 2701.9, "precursor_mz": 375.05478, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "374.047504", "peak_comments": {"91.05429": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00758": "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06987": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "183.0804": "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"}, "num_peaks": "10", "peaks_json": [[91.05429, 0.19547604416885464], [127.03095, 0.24765841759305812], [129.02797, 0.11401085600432005], [153.06985, 0.16680399605236207], [155.08548, 0.12323892519970951], [163.00758, 0.14838509952889037], [165.06987, 0.16623745414595087], [168.05696, 0.18142608420386197], [183.0804, 1.0], [184.08377, 0.15932582909707094]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H26O3", "inchikey": "ZCVAOQKBXKSDMS-UHFFFAOYSA-N", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Allethrin", "retention_time": null, "retention_index": 2071.8, "precursor_mz": 285.00964, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "284.002364", "peak_comments": {"77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05422": "Theoretical m/z 79.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05424": "Theoretical m/z 91.054229, Mass diff 0 (0.12 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True", "93.0699": "Theoretical m/z 93.069879, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085529, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True", "105.06988": "Theoretical m/z 105.069877, Mass diff 0 (0.03 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True", "108.05694": "Theoretical m/z 108.056967, Mass diff 0 (0.25 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False", "121.06475": "Theoretical m/z 121.06479, Mass diff 0 (0.33 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.11676": "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "136.08823": "Theoretical m/z 136.088273, Mass diff 0 (0.31 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False"}, "num_peaks": "11", "peaks_json": [[77.03857, 0.168145974255276], [79.05422, 0.6805053505601087], [81.06988, 1.0], [91.05424, 0.26549395750569654], [93.0699, 0.25041456402180784], [95.08552, 0.24526681221144556], [105.06988, 0.15652625174474785], [108.05694, 0.11944812283024946], [121.06475, 0.10535294608878232], [123.11676, 0.963381172231965], [136.08823, 0.19858511387089461]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H26O3", "inchikey": "ZCVAOQKBXKSDMS-UHFFFAOYSA-N", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Allethrin", "retention_time": null, "retention_index": 2075.1, "precursor_mz": 301.05789, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "300.050614", "peak_comments": {"77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05421": "Theoretical m/z 79.054223, Mass diff 0 (0.17 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069879, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True", "95.0855": "Theoretical m/z 95.085529, Mass diff 0 (0.3 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True", "105.06985": "Theoretical m/z 105.069877, Mass diff 0 (0.25 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True", "107.08549": "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True", "108.05691": "Theoretical m/z 108.056967, Mass diff 0 (0.53 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False", "121.06473": "Theoretical m/z 121.06479, Mass diff 0 (0.5 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.11674": "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "136.08816": "Theoretical m/z 136.088273, Mass diff 0 (0.83 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False"}, "num_peaks": "13", "peaks_json": [[77.03854, 0.18083572381843563], [79.05421, 0.7096404301339183], [81.06986, 0.9422371872555185], [91.05421, 0.4500184080136219], [93.06988, 0.2500076700056758], [95.0855, 0.24281703968460935], [105.06985, 0.1285608001349921], [107.08549, 0.13308610348371658], [108.05691, 0.12214867539001979], [121.06473, 0.1156138305542346], [123.11674, 1.0], [124.12011, 0.10184233536332817], [136.08816, 0.2136441730966881]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-NSHGMRRFSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Cypermethrin_isomer1", "retention_time": null, "retention_index": 2809.3, "precursor_mz": 415.03662, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "414.02934400000004", "peak_comments": {"77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05423": "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "93.06992": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.07774": "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "163.00751": "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "209.08348": "Theoretical m/z 209.083512, Mass diff 0 (0.15 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "285.00958": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO"}, "num_peaks": "10", "peaks_json": [[77.03856, 0.12844251489996283], [79.05423, 0.2176794230367931], [93.06992, 0.12353608819352901], [94.07774, 0.18497330476340743], [127.03088, 0.26016531197035786], [163.00751, 0.1320587142515409], [181.06467, 1.0], [182.06804, 0.11046331122726834], [209.08348, 0.17916600925299145], [285.00958, 0.1042717468202385]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-UHFFFAOYSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Cypermethrin_isomer1", "retention_time": null, "retention_index": 2817.3, "precursor_mz": 402.05316, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "401.045884", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "153.06969": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "163.00752": "Theoretical m/z 163.007587, Mass diff 0 (0.41 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "180.08063": "Theoretical m/z 180.08078, Mass diff 0 (-0.83 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06464": "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "227.02203": "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3"}, "num_peaks": "13", "peaks_json": [[77.03857, 0.10345761313158014], [91.05425, 0.6526462377584507], [127.03088, 0.8703475665185968], [129.02791, 0.28804631641383044], [152.06195, 0.22009967312887233], [153.06969, 0.12444312635793356], [163.00752, 0.4781473434467819], [165.00453, 0.2950414874892816], [180.08063, 0.16545352563069365], [181.06464, 1.0], [182.06812, 0.1477689594924794], [209.08368, 0.20075818628430697], [227.02203, 0.12793748831451837]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-NSHGMRRFSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Cypermethrin_isomer2", "retention_time": null, "retention_index": 2831.8, "precursor_mz": 415.03766, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "414.030384", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "153.06978": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "163.00751": "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "207.03229": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "209.08345": "Theoretical m/z 209.083512, Mass diff 0 (0.3 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False"}, "num_peaks": "11", "peaks_json": [[77.03857, 0.1779667495868692], [91.05426, 0.24018042495133585], [127.03088, 0.6830566386149386], [129.02792, 0.23427015519603864], [153.06978, 0.17265632810524398], [163.00751, 0.39861093958586946], [165.00459, 0.2778120828261087], [180.08069, 0.1329369630034756], [181.06468, 1.0], [207.03229, 0.24093317572613987], [209.08345, 0.15510782566762524]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-UHFFFAOYSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Cypermethrin_isomer2", "retention_time": null, "retention_index": 2841.7, "precursor_mz": 415.03699, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "414.029714", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05423": "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "105.06989": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04913": "Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "109.10128": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04948": "Theoretical m/z 116.049472, Mass diff 0 (0.06 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "127.03089": "Theoretical m/z 127.030908, Mass diff 0 (0.14 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "133.06482": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "141.06982": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06984": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08553": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00749": "Theoretical m/z 163.007587, Mass diff 0 (0.6 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "168.0571": "Theoretical m/z 168.056967, Mass diff 0 (0.79 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.06461": "Theoretical m/z 169.064792, Mass diff 0 (1.08 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "197.05962": "Theoretical m/z 197.059701, Mass diff 0 (0.41 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "199.0928": "Theoretical m/z 199.088968, Mass diff -0.004 (0 ppm), Formula C11H16ClO", "206.05988": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "209.08369": "Theoretical m/z 209.083512, Mass diff 0 (0.85 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "225.04286": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "225.07803": "Theoretical m/z 225.078431, Mass diff 0 (1.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2]+, Rule of HR False"}, "num_peaks": "32", "peaks_json": [[77.03857, 0.1638127395021036], [79.05423, 0.11922180239569097], [91.05426, 0.755821743441327], [95.08554, 0.12224991290832596], [105.06989, 0.12653750301471178], [107.04913, 0.3217836374842565], [109.10128, 0.15277219497816008], [115.05424, 0.20360693517699707], [116.04948, 0.16113299568561246], [127.03089, 1.0], [128.062, 0.11873944850872256], [129.02788, 0.3515287938473082], [133.06482, 0.10603746281855454], [141.06982, 0.32775946619503177], [152.06195, 0.23750569445561004], [153.06984, 0.19398665487579386], [155.08553, 0.10367928826004234], [157.04588, 0.40600798563657314], [163.00749, 0.5632821502264383], [165.00453, 0.31369081115845326], [168.0571, 0.13203097783851864], [169.03462, 0.2486266312940483], [169.06461, 0.2514135648631991], [180.08069, 0.17898008950344346], [181.06468, 0.9590267170458504], [182.06798, 0.15290618216898463], [197.05962, 0.15931076989039847], [199.0928, 0.16102580593295282], [206.05988, 0.1633571830533001], [209.08369, 0.5056140632955489], [225.04286, 0.3618994024171289], [225.07803, 0.1171851970951577]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-QSFXBCCZSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Cyfluthrin_isomer1", "retention_time": null, "retention_index": 2764.2, "precursor_mz": 401.0545, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "400.047224", "peak_comments": {"91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "163.00761": "Theoretical m/z 163.007587, Mass diff 0 (0.14 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "199.05534": "Theoretical m/z 199.055368, Mass diff 0 (0.14 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "206.06009": "Theoretical m/z 206.060037, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03238": "Theoretical m/z 207.032629, Mass diff 0 (1.2 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "227.0222": "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO", "227.0398": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO"}, "num_peaks": "10", "peaks_json": [[91.05431, 0.547629697062182], [127.03095, 0.5992138455790653], [129.02802, 0.20487899852135613], [163.00761, 0.36812443761543684], [165.00465, 0.1845884265861218], [199.05534, 0.4482869305774078], [206.06009, 1.0], [207.03238, 0.17336967675056172], [227.0222, 0.19764364156830966], [227.0398, 0.12344834481343303]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-ZAAXVRCTSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Cyfluthrin_isomer1", "retention_time": null, "retention_index": 2779.2, "precursor_mz": 401.05386, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "400.046584", "peak_comments": {"91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "127.03091": "Theoretical m/z 127.030908, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "163.00754": "Theoretical m/z 163.007587, Mass diff 0 (0.29 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "170.05249": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "199.05527": "Theoretical m/z 199.055368, Mass diff 0 (0.49 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "206.06003": "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03232": "Theoretical m/z 207.032629, Mass diff 0 (1.49 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "226.04178": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.02212": "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3", "227.03966": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO"}, "num_peaks": "14", "peaks_json": [[91.05428, 0.6327636337242813], [127.03091, 0.8218831254776553], [128.06203, 0.1034852295093866], [129.02795, 0.2641225871734332], [163.00754, 0.44051883509736695], [165.00456, 0.27428410405734854], [170.05249, 0.10751141035876986], [199.05527, 0.6655366604473629], [206.06003, 1.0], [207.03232, 0.12467071134887732], [207.06331, 0.1544977520846053], [226.04178, 0.167887044919882], [227.02212, 0.15232028418090915], [227.03966, 0.13108356780250793]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-CVAIRZPRSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Cyfluthrin_isomer2", "retention_time": null, "retention_index": 2787.2, "precursor_mz": 431.08688, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "430.079604", "peak_comments": {"77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "91.05429": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "163.00755": "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "206.06004": "Theoretical m/z 206.060037, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03236": "Theoretical m/z 207.032629, Mass diff 0 (1.3 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "226.04187": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.03975": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO"}, "num_peaks": "7", "peaks_json": [[77.03859, 0.13598754087228657], [91.05429, 0.33235904135574207], [163.00755, 0.39504587291394494], [206.06004, 1.0], [207.03236, 0.24363942339629327], [226.04187, 0.14731737561170036], [227.03975, 0.13536753688654665]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-UHFFFAOYSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Cyfluthrin_Isomer2", "retention_time": null, "retention_index": 2793.6, "precursor_mz": 429.08887, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "428.081594", "peak_comments": {"127.03092": "Theoretical m/z 127.030908, Mass diff 0 (0.09 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "163.00755": "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "170.05254": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "199.05522": "Theoretical m/z 199.055368, Mass diff 0 (0.74 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "206.06003": "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.0323": "Theoretical m/z 207.032629, Mass diff 0 (1.59 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "226.04182": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN"}, "num_peaks": "10", "peaks_json": [[127.03092, 0.48260238542693934], [129.02791, 0.2632063710622779], [163.00755, 0.2655880765867183], [165.00456, 0.196993096775394], [170.05254, 0.10753958655080662], [199.05522, 0.3751930483970005], [206.06003, 1.0], [207.0323, 0.21181363154271254], [207.06334, 0.10978173901717433], [226.04182, 0.16675660085964683]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H2Cl6O2", "inchikey": "WCYYQNSQJHPVMG-UHFFFAOYSA-N", "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2796.5, "precursor_mz": 389.813293457031, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "388.80601745703103", "peak_comments": {"324.8526": "Theoretical m/z 324.854828, Mass diff 0.002 (0 ppm), Formula C11H2Cl5O", "328.84668": "Theoretical m/z 328.849743, Mass diff 0.003 (0 ppm), Formula C10H2Cl5O2", "387.81625": "Theoretical m/z 387.818055, Mass diff 0.002 (4.65 ppm), SMILES O1C3=CC(=C(C=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl, Annotation [C12H2Cl6O2]+, Rule of HR False"}, "num_peaks": "13", "peaks_json": [[261.88931, 0.184873825589], [263.88635, 0.2360031742993412], [265.88342, 0.11072761640426855], [324.8526, 0.25167248887400107], [326.84967, 0.4096204000574245], [328.84668, 0.25662076693624286], [354.84448, 0.1258583768004977], [387.81625, 0.528504091496387], [389.81326, 1.0], [390.81659, 0.12695881386482907], [391.81024, 0.8043642628128439], [392.81351, 0.10536101673286437], [393.80704, 0.33757158124770703]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12HCl7O2", "inchikey": "WCLNVRQZUKYVAI-UHFFFAOYSA-N", "smiles": "C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2956.7, "precursor_mz": 425.771240234375, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "424.763964234375", "peak_comments": {"358.81348": "Theoretical m/z 358.815856, Mass diff 0.002 (0 ppm), Formula C11HCl6O", "362.80759": "Theoretical m/z 362.81077, Mass diff 0.003 (0 ppm), Formula C10HCl6O2", "421.77728": "Theoretical m/z 421.779084, Mass diff 0.002 (4.28 ppm), SMILES O1C3=CC(=C(C(=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl)Cl, Annotation [C12HCl7O2]+, Rule of HR False"}, "num_peaks": "16", "peaks_json": [[211.88673, 0.11870125249586526], [212.88522, 0.10467431002328353], [295.85001, 0.16161239215508005], [297.84705, 0.26129508763621007], [299.84409, 0.17514624976024154], [358.81348, 0.2143645873220598], [360.81058, 0.40865046197135146], [362.80759, 0.32697649682915814], [364.80456, 0.1462915077844092], [421.77728, 0.44904631217281815], [423.77426, 1.0], [424.77759, 0.13174457647233725], [425.77124, 0.9570348204658515], [426.77435, 0.12390183668314844], [427.76782, 0.5087323103484505], [429.7648, 0.16278225107853617]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H12O", "inchikey": "ZFMSMUAANRJZFM-UHFFFAOYSA-N", "smiles": "COC1=CC=C(C=C1)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Estragole", "retention_time": null, "retention_index": 1202.2, "precursor_mz": 148.08815, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "147.08087400000002", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04646": "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "91.05427": "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "103.05427": "Theoretical m/z 103.054223, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-H]+, Rule of HR True", "115.05426": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06207": "Theoretical m/z 116.062048, Mass diff 0 (0.19 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-2H]+, Rule of HR False", "117.06987": "Theoretical m/z 117.069873, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-H]+, Rule of HR True", "121.06479": "Theoretical m/z 121.064792, Mass diff 0 (0.02 ppm), SMILES *CC1=CC=C(OC)C=C1, Annotation [C8H10O-H]+, Rule of HR True", "133.06482": "Theoretical m/z 133.064792, Mass diff 0 (0.21 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-H]+, Rule of HR True", "147.08041": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "148.08815": "Theoretical m/z 148.088273, Mass diff 0 (0.83 ppm), SMILES O(C1=CC=C(C=C1)CC=C)C, Annotation [C10H12O]+, Rule of HR False"}, "num_peaks": "12", "peaks_json": [[77.0386, 0.2448678043679571], [78.04646, 0.13735712824658236], [91.05427, 0.5273310814726836], [103.05427, 0.19756825159830083], [105.06993, 0.28634415391833234], [115.05426, 0.49127674269906446], [116.06207, 0.16214757793454446], [117.06987, 0.5735036306364669], [121.06479, 0.37853347038546437], [133.06482, 0.15498913507873804], [147.08041, 1.0], [148.08815, 0.8900286027438449]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O2", "inchikey": "SESFRYSPDFLNCH-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benzyl benzoate", "retention_time": null, "retention_index": 1776.6, "precursor_mz": 212.08305, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "211.075774", "peak_comments": {"77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "91.05422": "Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "105.03348": "Theoretical m/z 105.033489, Mass diff 0 (0.08 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "167.08539": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "194.07245": "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O"}, "num_peaks": "5", "peaks_json": [[77.03856, 0.30732997361585906], [91.05422, 0.5078508892216427], [105.03348, 1.0], [167.08539, 0.21308147171458564], [194.07245, 0.418241401060209]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H14O2", "inchikey": "NGHOLYJTSCBCGC-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benzyl cinnamate", "retention_time": null, "retention_index": 2110.2, "precursor_mz": 238.0988, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "237.09152400000002", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "103.05421": "Theoretical m/z 103.054226, Mass diff 0 (0.15 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True", "104.06203": "Theoretical m/z 104.062051, Mass diff 0 (0.2 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "131.04913": "Theoretical m/z 131.049137, Mass diff 0 (0.05 ppm), SMILES *C(=O)C=CC=1C=CC=CC1, Annotation [C9H8O-H]+, Rule of HR True", "178.07758": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "191.0854": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "193.10103": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13"}, "num_peaks": "11", "peaks_json": [[77.03857, 0.25530284412480553], [91.05424, 0.8788962682936076], [103.05421, 0.5969465451521284], [104.06203, 0.13535259199795555], [115.05421, 0.3495743177168721], [131.04913, 0.7932030671435805], [178.07758, 0.22638491935402022], [191.0854, 0.14728061355363228], [192.09318, 1.0], [193.09659, 0.14063125529755255], [193.10103, 0.5960646715411162]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O3", "inchikey": "ZCTQGTTXIYCGGC-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benzyl salicylate", "retention_time": null, "retention_index": 1882.4, "precursor_mz": 228.07799, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "227.070714", "peak_comments": {"91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"}, "num_peaks": "1", "peaks_json": [[91.05424, 1.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H16O", "inchikey": "DSSYKIVIOFKYAU-UHFFFAOYSA-N", "smiles": "CC1(C2CCC1(C(=O)C2)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Camphor", "retention_time": null, "retention_index": 1156.5, "precursor_mz": 152.11949, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "151.11221400000002", "peak_comments": {"81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085527, Mass diff 0 (0.07 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True", "108.09333": "Theoretical m/z 108.09335, Mass diff 0 (0.18 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10117": "Theoretical m/z 109.101175, Mass diff 0 (0.04 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True"}, "num_peaks": "6", "peaks_json": [[79.04166, 0.17295512443673125], [81.06988, 0.5005549937250594], [93.06992, 0.28918492676187163], [95.08552, 1.0], [108.09333, 0.4561044864433972], [109.10117, 0.22366733227110377]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H18O", "inchikey": "WEEGYLXZBRQIMU-UHFFFAOYSA-N", "smiles": "CC1(C2CCC(O1)(CC2)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Eucalyptol", "retention_time": null, "retention_index": 1037.8, "precursor_mz": 154.13515, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "153.12787400000002", "peak_comments": {"77.03862": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08554": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "84.09339": "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06993": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-3H]+, Rule of HR True", "96.09336": "Theoretical m/z 96.093352, Mass diff 0 (0.09 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-2H]+, Rule of HR False", "107.08556": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.09336": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "111.08046": "Theoretical m/z 111.080438, Mass diff 0 (0.2 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-3H]+, Rule of HR True", "121.10119": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "125.09611": "Theoretical m/z 125.096094, Mass diff 0 (0.13 ppm), SMILES *C1CCC(*)(OC1(C)C)C, Annotation [C8H16O-3H]+, Rule of HR True", "139.11172": "Theoretical m/z 139.111744, Mass diff 0 (0.17 ppm), SMILES *C1(OC2(C)CCC1CC2)C, Annotation [C9H16O-H]+, Rule of HR True", "154.13515": "Theoretical m/z 154.135212, Mass diff 0 (0.4 ppm), SMILES *C(OC1(C)CC[CH]CC1)(C)C, Annotation [C10H19O-H]+, Rule of HR True"}, "num_peaks": "18", "peaks_json": [[77.03862, 0.11760568715361831], [79.04168, 0.3959208513702351], [81.0699, 0.5621251740091613], [83.08554, 0.10888754985718681], [84.09339, 0.2554923599808266], [91.05428, 0.16958389177536887], [93.06993, 1.0], [94.07328, 0.12440949612156142], [95.08556, 0.1812670289520717], [96.09336, 0.14810610956475198], [107.08556, 0.10533055824225436], [108.09336, 0.31074923958294093], [111.08046, 0.40283157593591057], [121.10119, 0.10458978088533957], [125.09611, 0.32708022954855853], [136.1247, 0.10420559890448972], [139.11172, 0.8219426795163298], [154.13515, 0.12456164254845895]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H6O2", "inchikey": "ZYGHJZDHTFUPRJ-UHFFFAOYSA-N", "smiles": "C1=CC=C2C(=C1)C=CC(=O)O2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Coumarin", "retention_time": null, "retention_index": 1446.8, "precursor_mz": 146.03621, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "145.02893400000002", "peak_comments": {"89.0386": "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-3H]+, Rule of HR True", "90.04643": "Theoretical m/z 90.046401, Mass diff 0 (0.33 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-2H]+, Rule of HR False", "118.04131": "Theoretical m/z 118.041319, Mass diff 0 (0.08 ppm), SMILES *OC=1C=CC=CC1C=C*, Annotation [C8H8O-2H]+, Rule of HR False", "146.03621": "Theoretical m/z 146.036225, Mass diff 0 (0.1 ppm), SMILES O=C1OC=2C=CC=CC2C=C1, Annotation [C9H6O2]+, Rule of HR False"}, "num_peaks": "4", "peaks_json": [[89.0386, 0.4870012773407293], [90.04643, 0.3448134504394033], [118.04131, 1.0], [146.03621, 0.585238617405628]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H16", "inchikey": "XMGQYMWWDOXHJM-UHFFFAOYSA-N", "smiles": "CC1=CCC(CC1)C(=C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Limonene", "retention_time": null, "retention_index": 1032.9, "precursor_mz": 136.1247, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "135.117424", "peak_comments": {"77.03864": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "91.0543": "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-5H]+, Rule of HR True", "92.06211": "Theoretical m/z 92.062054, Mass diff 0 (0.61 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-4H]+, Rule of HR False", "93.06995": "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-3H]+, Rule of HR True", "94.07774": "Theoretical m/z 94.077704, Mass diff 0 (0.38 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-2H]+, Rule of HR False", "95.08557": "Theoretical m/z 95.085529, Mass diff 0 (0.43 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-H]+, Rule of HR True", "105.06997": "Theoretical m/z 105.069879, Mass diff 0 (0.87 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-3H]+, Rule of HR True", "107.08558": "Theoretical m/z 107.085529, Mass diff 0 (0.48 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-H]+, Rule of HR True", "121.10121": "Theoretical m/z 121.101177, Mass diff 0 (0.27 ppm), SMILES *C1=CCC(C(=C)C)CC1, Annotation [C9H14-H]+, Rule of HR True"}, "num_peaks": "11", "peaks_json": [[77.03864, 0.32255587786324036], [79.0417, 0.7359610110090299], [80.04501, 0.14367685985362702], [91.0543, 0.7038486937777477], [92.06211, 0.3941772703044063], [93.06995, 1.0], [94.07774, 0.5305811253970546], [95.08557, 0.1434212179350485], [105.06997, 0.120635293635408], [107.08558, 0.2317084217741205], [121.10121, 0.24485442413059452]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "JRJBVWJSTHECJK-LUAWRHEFSA-N", "smiles": "CC1=CCCC(C1/C=C(/C)\\C(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Isomethyl-alpha-ionone", "retention_time": null, "retention_index": 1479.9, "precursor_mz": 206.1664, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "205.15912400000002", "peak_comments": {"79.05421": "Theoretical m/z 79.054229, Mass diff 0 (0.24 ppm), SMILES *CCC=C(C)C(*)*, Annotation [C6H12-5H]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-5H]+, Rule of HR True", "105.06989": "Theoretical m/z 105.069877, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(=CC*)C)C, Annotation [C8H14-5H]+, Rule of HR True", "107.08549": "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-3H]+, Rule of HR True", "123.08036": "Theoretical m/z 123.080438, Mass diff 0 (0.63 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-3H]+, Rule of HR True", "135.08035": "Theoretical m/z 135.080438, Mass diff 0 (0.65 ppm), SMILES *C=C(C)C(*)C=C(C(=O)C)C, Annotation [C9H14O-3H]+, Rule of HR True"}, "num_peaks": "7", "peaks_json": [[79.05421, 0.14229954294402963], [91.05421, 0.319914518209734], [105.06989, 0.14183770259524306], [107.08549, 0.5066771645246941], [123.08036, 0.15018819003067244], [135.08035, 1.0], [150.10378, 0.1850430251355921]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "NSSHGPBKKVJJMM-PKNBQFBNSA-N", "smiles": "CC1=C(C(CCC1)(C)C)/C=C(\\C)/C(=O)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "delta-Iraldeine", "retention_time": null, "retention_index": 1500.3, "precursor_mz": 205.15871, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "204.15143400000002", "peak_comments": {"176.11955": "Theoretical m/z 176.119574, Mass diff 0 (0.14 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-2H]+, Rule of HR False", "191.14296": "Theoretical m/z 191.143039, Mass diff 0 (0.42 ppm), SMILES *C(=CC1=C(C)CCCC1(C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True"}, "num_peaks": "3", "peaks_json": [[176.11955, 0.11381433734092396], [191.14296, 1.0], [192.14627, 0.13017957564307234]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H10O2", "inchikey": "ZMQAAUBTXCXRIC-UHFFFAOYSA-N", "smiles": "C=CCC1=CC2=C(C=C1)OCO2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Safrole", "retention_time": null, "retention_index": 1296.0, "precursor_mz": 162.06741, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "161.060134", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "103.05426": "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-H]+, Rule of HR True", "131.04918": "Theoretical m/z 131.049142, Mass diff 0 (0.29 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-3H]+, Rule of HR True", "132.05696": "Theoretical m/z 132.056967, Mass diff 0 (0.05 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-2H]+, Rule of HR False", "135.04404": "Theoretical m/z 135.044056, Mass diff 0 (0.12 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-H]+, Rule of HR True", "161.05968": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", "162.06741": "Theoretical m/z 162.067536, Mass diff 0 (0.78 ppm), SMILES O1C2=CC=C(C=C2OC1)CC=C, Annotation [C10H10O2]+, Rule of HR False"}, "num_peaks": "11", "peaks_json": [[77.0386, 0.3248874952431303], [78.04645, 0.28926145004428394], [103.05426, 0.5039545514268339], [104.06206, 0.49785614516618326], [105.06993, 0.1084593602283411], [131.04918, 0.7429122286952542], [132.05696, 0.40188961593438544], [135.04404, 0.34041972120841657], [161.05968, 0.3536892238065684], [162.06741, 1.0], [163.07077, 0.10880404704966243]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "MIZGSAALSYARKU-UHFFFAOYSA-N", "smiles": "CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Cashmeran", "retention_time": null, "retention_index": 1493.7, "precursor_mz": 206.16634, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "205.159064", "peak_comments": {"77.03856": "Theoretical m/z 77.038579, Mass diff 0 (0.24 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True", "79.05422": "Theoretical m/z 79.054229, Mass diff 0 (0.11 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-5H]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054227, Mass diff 0 (0.18 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-7H]+, Rule of HR True", "92.06203": "Theoretical m/z 92.062052, Mass diff 0 (0.24 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.06989": "Theoretical m/z 93.069877, Mass diff 0 (0.14 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-5H]+, Rule of HR True", "105.06986": "Theoretical m/z 105.069875, Mass diff 0 (0.14 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-7H]+, Rule of HR True", "107.08548": "Theoretical m/z 107.085525, Mass diff 0 (0.42 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-5H]+, Rule of HR True", "119.08548": "Theoretical m/z 119.085525, Mass diff 0 (0.37 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-5H]+, Rule of HR True", "121.10109": "Theoretical m/z 121.101175, Mass diff 0 (0.7 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-3H]+, Rule of HR True", "133.1011": "Theoretical m/z 133.10118, Mass diff 0 (0.6 ppm), SMILES C1=C(C)C(C)(C)CC1(C)C, Annotation [C10H18-5H]+, Rule of HR True", "135.08037": "Theoretical m/z 135.080438, Mass diff 0 (0.5 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-3H]+, Rule of HR True", "149.09595": "Theoretical m/z 149.096094, Mass diff 0 (0.96 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-3H]+, Rule of HR True", "163.11159": "Theoretical m/z 163.111749, Mass diff 0 (0.97 ppm), SMILES O=C1C=C(CCC1)C(C)(C)CC, Annotation [C11H18O-3H]+, Rule of HR True", "173.13232": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "191.14282": "Theoretical m/z 191.143045, Mass diff 0 (1.18 ppm), SMILES O=CC1=C(CC)C(C)(C)C(C)C1(C)C, Annotation [C13H22O-3H]+, Rule of HR True", "206.16634": "Theoretical m/z 206.16652, Mass diff 0 (0.87 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)C(C)C2(C)C, Annotation [C14H22O]+, Rule of HR False"}, "num_peaks": "18", "peaks_json": [[77.03856, 0.1141222566136305], [79.05422, 0.15491278409023013], [91.05421, 0.48464569043732547], [92.06203, 0.12381189997513202], [93.06989, 0.15769115481127444], [105.06986, 0.22726797025855275], [107.08548, 0.4077774757505771], [119.08548, 0.19963438915529758], [121.10109, 0.38936963764576604], [133.1011, 0.14983245876123258], [135.08037, 0.2753259975524476], [149.09595, 0.18021145454021725], [163.11159, 0.6988833812600606], [164.11935, 0.14881578992055705], [173.13232, 0.21249127199391496], [191.14282, 1.0], [192.14613, 0.14205363709582775], [206.16634, 0.5569541469459746]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H24O", "inchikey": "IKTHMQYJOWTSJO-UHFFFAOYSA-N", "smiles": "CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Celestolide", "retention_time": null, "retention_index": 1696.1, "precursor_mz": 244.181, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "243.17372400000002", "peak_comments": {"128.06143": "Theoretical m/z 128.062044, Mass diff 0.001 (4.8 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False", "131.08493": "Theoretical m/z 131.085519, Mass diff 0.001 (4.49 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True", "229.15759": "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C, Annotation [C16H22O-H]+, Rule of HR True", "244.181": "Theoretical m/z 244.18216, Mass diff 0.001 (4.75 ppm), SMILES O=C(C=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C)C, Annotation [C17H24O]+, Rule of HR False"}, "num_peaks": "6", "peaks_json": [[128.06143, 0.12371599499868], [131.08493, 0.12904198125290134], [173.09522, 0.45909119459511977], [229.15759, 1.0], [230.16087, 0.17592855895050794], [244.181, 0.4523661317596579]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H24O", "inchikey": "VDBHOHJWUDKDRW-UHFFFAOYSA-N", "smiles": "CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Phantolide", "retention_time": null, "retention_index": 1737.4, "precursor_mz": 244.18102, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "243.173744", "peak_comments": {"145.10046": "Theoretical m/z 145.101725, Mass diff 0.001 (0 ppm), Formula C11H13", "229.15759": "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C, Annotation [C16H22O-H]+, Rule of HR True", "244.18102": "Theoretical m/z 244.18216, Mass diff 0.001 (4.67 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C)C, Annotation [C17H24O]+, Rule of HR False"}, "num_peaks": "5", "peaks_json": [[145.10046, 0.11810808235029101], [187.14716, 0.18011601567990204], [229.15759, 1.0], [230.16087, 0.1742571347982541], [244.18102, 0.1301659539730184]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H28N2O3", "inchikey": "NWUWYYSKZYIQAE-WMCAAGNKSA-N", "smiles": "CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Iprovalicarb isomer 2", "retention_time": null, "retention_index": 2205.1, "precursor_mz": 320.98029, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "319.97301400000003", "peak_comments": {"72.08071": "Theoretical m/z 72.080772, Mass diff 0 (-0.87 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True", "91.0542": "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "98.05999": "Theoretical m/z 98.060037, Mass diff 0 (0.48 ppm), SMILES O=C(N)CC(C)C, Annotation [C5H11NO-3H]+, Rule of HR True", "116.07054": "Theoretical m/z 116.070606, Mass diff 0 (0.57 ppm), SMILES O=C(OC(C)C)NC, Annotation [C5H11NO2-H]+, Rule of HR True", "117.06978": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08544": "Theoretical m/z 119.085529, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1C)CC, Annotation [C9H12-H]+, Rule of HR True", "120.08067": "Theoretical m/z 120.080776, Mass diff 0 (0.88 ppm), SMILES NCC1=CC=C(C=C1)C, Annotation [C8H11N-H]+, Rule of HR True", "134.09628": "Theoretical m/z 134.096424, Mass diff 0 (1.07 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-H]+, Rule of HR True"}, "num_peaks": "9", "peaks_json": [[72.08071, 0.22587526919209258], [91.0542, 0.22427271509295071], [98.05999, 0.43331789292910683], [116.07054, 0.9714509082687742], [117.06978, 0.2333563734106343], [119.08544, 0.5147344085538571], [120.08067, 0.1344525152380423], [134.09628, 1.0], [135.09959, 0.10297833598370346]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H13NO2", "inchikey": "VXPLXMJHHKHSOA-UHFFFAOYSA-N", "smiles": "CC(C)OC(=O)NC1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Propham", "retention_time": null, "retention_index": 1428.8, "precursor_mz": 179.09396, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "178.08668400000002", "peak_comments": {"93.05727": "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "120.08067": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "179.09396": "Theoretical m/z 179.094086, Mass diff 0 (0.71 ppm), SMILES O=C(OC(C)C)NC1=CC=CC=C1, Annotation [C10H13NO2]+, Rule of HR False"}, "num_peaks": "4", "peaks_json": [[93.05727, 1.0], [120.08067, 0.28110377876761655], [137.04703, 0.6101439390017424], [179.09396, 0.2754030792456191]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO3", "inchikey": "ISRUGXGCCGIOQO-UHFFFAOYSA-N", "smiles": "CC(C)OC1=CC=CC=C1OC(=O)NC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Propoxur", "retention_time": null, "retention_index": 1588.6, "precursor_mz": 166.07762, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "165.070344", "peak_comments": {"110.03617": "Theoretical m/z 110.036233, Mass diff 0 (0.57 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2]+, Rule of HR False", "152.08307": "Theoretical m/z 152.083176, Mass diff 0 (0.7 ppm), SMILES OC1=CC=CC=C1(OC(C)C), Annotation [C9H12O2]+, Rule of HR False"}, "num_peaks": "2", "peaks_json": [[110.03617, 1.0], [152.08307, 0.11632995188805319]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H18ClN3O4", "inchikey": "HZRSNVGNWUDEFX-UHFFFAOYSA-N", "smiles": "COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Pyraclostrobin", "retention_time": null, "retention_index": 2964.2, "precursor_mz": 387.39896, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "386.391684", "peak_comments": {"132.0443": "Theoretical m/z 132.044397, Mass diff 0 (0.73 ppm), SMILES N=COCC=1C=CC=CC=1, Annotation [C8H9NO-3H]+, Rule of HR True", "164.0705": "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES O=C(OC)NC1=CC=CC=C1C, Annotation [C9H11NO2-H]+, Rule of HR True"}, "num_peaks": "2", "peaks_json": [[132.0443, 1.0], [164.0705, 0.23821040320087175]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16ClNOS", "inchikey": "QHTQREMOGMZHJV-UHFFFAOYSA-N", "smiles": "CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Thiobencarb", "retention_time": null, "retention_index": 1957.0, "precursor_mz": 257.06329, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "256.056014", "peak_comments": {"72.04432": "Theoretical m/z 72.044388, Mass diff 0 (-0.94 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True", "89.03851": "Theoretical m/z 89.038575, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True", "100.0756": "Theoretical m/z 100.075687, Mass diff 0 (0.87 ppm), SMILES O=CN(CC)CC, Annotation [C5H11NO-H]+, Rule of HR True", "125.01517": "Theoretical m/z 125.015255, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True", "257.06329": "Theoretical m/z 257.063569, Mass diff 0 (1.08 ppm), SMILES O=C(N(CC)CC)SCC1=CC=C(C=C1)Cl, Annotation [C12H16ClNOS]+, Rule of HR False"}, "num_peaks": "6", "peaks_json": [[72.04432, 0.5929045335426067], [89.03851, 0.1614245767415413], [100.0756, 1.0], [125.01517, 0.4235410543437568], [127.01216, 0.13341118022531712], [257.06329, 0.1340559132429174]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2", "inchikey": "QBSJMKIUCUGGNG-UHFFFAOYSA-N", "smiles": "CC(C)C1=CC=CC=C1OC(=O)NC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Isoprocarb", "retention_time": null, "retention_index": 1511.8, "precursor_mz": 162.06744, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "161.06016400000001", "peak_comments": {"91.05419": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06985": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "121.06469": "Theoretical m/z 121.064792, Mass diff 0 (0.84 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True", "136.08818": "Theoretical m/z 136.088273, Mass diff 0 (0.68 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O]+, Rule of HR False"}, "num_peaks": "4", "peaks_json": [[91.05419, 0.1643406181642489], [93.06985, 0.11887193147785352], [121.06469, 1.0], [136.08818, 0.2587468224712209]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10Cl2N2O2", "inchikey": "XKJMBINCVNINCA-UHFFFAOYSA-N", "smiles": "CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Linuron", "retention_time": null, "retention_index": 1954.1, "precursor_mz": 248.0112, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "247.003924", "peak_comments": {"69.06981": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07766": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.08546": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "72.98389": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "83.08545": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03379": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "96.98391": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.04396": "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2", "108.98388": "Theoretical m/z 108.983957, Mass diff 0 (0.7 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.99477": "Theoretical m/z 123.994851, Mass diff 0 (0.66 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00257": "Theoretical m/z 125.002676, Mass diff 0 (0.85 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False", "132.9605": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "158.96364": "Theoretical m/z 158.963706, Mass diff 0 (0.41 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-2H]+, Rule of HR False", "159.97142": "Theoretical m/z 159.971531, Mass diff 0 (0.69 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "160.9792": "Theoretical m/z 160.979356, Mass diff 0 (0.97 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N]+, Rule of HR False", "172.96663": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "187.96631": "Theoretical m/z 187.966449, Mass diff 0 (0.74 ppm), SMILES O=CNC=1C=CC(=C(C=1)Cl)Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True", "248.0112": "Theoretical m/z 248.011384, Mass diff 0 (0.74 ppm), SMILES O=C(NC=1C=CC(=C(C=1)Cl)Cl)N(OC)C, Annotation [C9H10Cl2N2O2]+, Rule of HR False"}, "num_peaks": "34", "peaks_json": [[69.06981, 0.429597513009656], [70.07766, 0.16370099857900122], [71.08546, 0.30060809879232425], [72.98389, 0.10070869802286485], [83.08545, 0.3575045155336436], [84.09332, 0.17147977172565787], [85.1011, 0.5662371800068036], [89.03851, 0.14934378401372916], [90.03379, 0.16042909867384994], [96.98391, 0.17962054967918406], [97.10112, 0.1751497037103241], [98.98093, 0.11704810541579976], [99.04396, 0.11865270471285225], [108.98388, 0.18314879748585064], [111.11673, 0.196697130497017], [123.99477, 0.5673512541301458], [125.00257, 0.7076934162237737], [125.99178, 0.24530969944247796], [127.01214, 0.23040584029802869], [132.9605, 0.6002860704014478], [133.01334, 0.26527054056844107], [134.9575, 0.37286945448473724], [158.96364, 0.17669090886416403], [159.97142, 1.0], [160.9792, 0.3223259622919165], [161.96841, 0.6175594155544978], [162.97624, 0.13768168657519897], [163.96542, 0.12257032419695556], [172.96663, 0.1261259388741893], [186.95848, 0.4502044201306543], [187.96631, 0.10867696076699292], [188.95548, 0.2970642622619169], [248.0112, 0.7190828842048815], [250.00818, 0.4528794451245747]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11BrN2O2", "inchikey": "WLFDQEVORAMCIM-UHFFFAOYSA-N", "smiles": "CN(C(=O)NC1=CC=C(C=C1)Br)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Metobromuron", "retention_time": null, "retention_index": 1843.9, "precursor_mz": 257.99976, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "256.992484", "peak_comments": {"90.03382": "Theoretical m/z 90.033822, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True", "91.04161": "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "116.93333": "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br", "142.949": "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br", "169.95987": "Theoretical m/z 169.95998, Mass diff 0 (0.65 ppm), SMILES NC1=CC=C(C=C1)Br, Annotation [C6H6BrN-H]+, Rule of HR True", "197.95477": "Theoretical m/z 197.954898, Mass diff 0 (0.65 ppm), SMILES O=CNC1=CC=C(C=C1)Br, Annotation [C7H6BrNO-H]+, Rule of HR True", "257.99976": "Theoretical m/z 257.999848, Mass diff 0 (0.34 ppm), SMILES O=C(NC1=CC=C(C=C1)Br)N(OC)C, Annotation [C9H11BrN2O2]+, Rule of HR False"}, "num_peaks": "17", "peaks_json": [[90.03382, 0.3274161193908541], [91.04161, 0.8064018946724378], [116.93333, 0.10693448908151358], [118.9313, 0.11244330789518343], [142.949, 0.24868779860601298], [144.94694, 0.25042905947078464], [168.95209, 0.19387580398087417], [169.95987, 1.0], [170.95, 0.3551972732852014], [171.95775, 0.9920195502862215], [172.96568, 0.15721563074658418], [196.94698, 0.38548335934092853], [197.95477, 0.11785504506582549], [198.94492, 0.39930996776362654], [199.95273, 0.1183248374352836], [257.99976, 0.8012772632910602], [259.99765, 0.785952286253879]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11ClN2O2", "inchikey": "LKJPSUCKSLORMF-UHFFFAOYSA-N", "smiles": "CN(C(=O)NC1=CC=C(C=C1)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Monolinuron", "retention_time": null, "retention_index": 1705.3, "precursor_mz": 214.05022, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "213.042944", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "75.02291": "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "90.03381": "Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True", "98.99955": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "125.00259": "Theoretical m/z 125.002676, Mass diff 0 (0.69 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False", "126.01041": "Theoretical m/z 126.010502, Mass diff 0 (0.73 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-H]+, Rule of HR True", "127.01817": "Theoretical m/z 127.018327, Mass diff 0 (1.23 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN]+, Rule of HR False", "154.00523": "Theoretical m/z 154.00542, Mass diff 0 (1.24 ppm), SMILES O=CNC1=CC=C(C=C1)Cl, Annotation [C7H6ClNO-H]+, Rule of HR True", "214.05022": "Theoretical m/z 214.050355, Mass diff 0 (0.63 ppm), SMILES O=C(NC1=CC=C(C=C1)Cl)N(OC)C, Annotation [C9H11ClN2O2]+, Rule of HR False"}, "num_peaks": "13", "peaks_json": [[72.98392, 0.10535490417145596], [75.02291, 0.14299648086462505], [90.03381, 0.3275971793171094], [98.99955, 0.5958452378480302], [100.99663, 0.19381221750316877], [125.00259, 0.22193191289417227], [126.01041, 1.0], [127.01817, 0.21839547296601264], [128.00742, 0.32852521232686793], [152.99745, 0.286286324801985], [154.00523, 0.10043379461164714], [214.05022, 0.6355426972546021], [216.04733, 0.2031319409071902]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H18N4O2", "inchikey": "YFGYUFNIOHWBOB-UHFFFAOYSA-N", "smiles": "CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Pirimicarb", "retention_time": null, "retention_index": 1829.6, "precursor_mz": 238.1422, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "237.134924", "peak_comments": {"72.04431": "Theoretical m/z 72.044388, Mass diff 0 (-1.08 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True", "166.09738": "Theoretical m/z 166.097492, Mass diff 0 (0.67 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True", "238.1422": "Theoretical m/z 238.142426, Mass diff 0 (0.95 ppm), SMILES O=C(OC1=NC(=NC(=C1C)C)N(C)C)N(C)C, Annotation [C11H18N4O2]+, Rule of HR False"}, "num_peaks": "3", "peaks_json": [[72.04431, 0.11150547642532231], [166.09738, 1.0], [238.1422, 0.1533218087132717]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H23NO3", "inchikey": "CJPQIRJHIZUAQP-UHFFFAOYSA-N", "smiles": "CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benalaxyl", "retention_time": null, "retention_index": 2388.6, "precursor_mz": 325.16748, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "324.160204", "peak_comments": {"91.05426": "Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "148.11203": "Theoretical m/z 148.112079, Mass diff 0 (0.33 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-H]+, Rule of HR True", "176.10707": "Theoretical m/z 176.106983, Mass diff 0 (0.5 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-H]+, Rule of HR True", "204.10211": "Theoretical m/z 204.101902, Mass diff 0 (1.02 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-H]+, Rule of HR True", "206.11768": "Theoretical m/z 206.117557, Mass diff 0 (0.6 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2-H]+, Rule of HR True", "207.12549": "Theoretical m/z 207.125382, Mass diff 0 (0.52 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2]+, Rule of HR False", "234.11256": "Theoretical m/z 234.112476, Mass diff 0 (0.36 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C(=O)OC)C, Annotation [C13H17NO3-H]+, Rule of HR True", "266.15402": "Theoretical m/z 266.153949, Mass diff 0 (0.27 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)CC2=CC=CC=C2, Annotation [C18H21NO-H]+, Rule of HR True"}, "num_peaks": "9", "peaks_json": [[91.05426, 0.22138271111950902], [148.11203, 1.0], [149.11537, 0.1093025842571651], [176.10707, 0.25571026608033676], [204.10211, 0.12276655701565245], [206.11768, 0.21344870912053093], [207.12549, 0.11449717796185789], [234.11256, 0.1012714124651347], [266.15402, 0.10359642405908875]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H18ClNO5", "inchikey": "BZMIHNKNQJJVRO-UHFFFAOYSA-N", "smiles": "CCON=C(C1=C(C=CC(=C1OC)Cl)OC)OC(=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benzoximate", "retention_time": null, "retention_index": 1925.6, "precursor_mz": 344.98682, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "343.97954400000003", "peak_comments": {"140.97365": "Theoretical m/z 140.974332, Mass diff 0 (0 ppm), Formula C6H2ClO2", "183.99214": "Theoretical m/z 183.994915, Mass diff 0.002 (0 ppm), Formula C14O", "199.01553": "Theoretical m/z 199.015649, Mass diff 0 (0.6 ppm), SMILES OCC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H11ClO3-3H]+, Rule of HR True", "201.01256": "Theoretical m/z 201.010717, Mass diff -0.002 (0 ppm), Formula C12H6ClO"}, "num_peaks": "6", "peaks_json": [[140.97365, 0.10227554773894681], [183.99214, 0.3394309021913436], [185.98914, 0.1020113493797883], [199.01553, 1.0], [200.01884, 0.10184204428449267], [201.01256, 0.3140141716969388]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H12Cl2N2O", "inchikey": "WYEMLYFITZORAB-UHFFFAOYSA-N", "smiles": "C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Boscalid", "retention_time": null, "retention_index": 2830.2, "precursor_mz": 342.03207, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "341.024794", "peak_comments": {"111.99476": "Theoretical m/z 111.994854, Mass diff 0 (0.84 ppm), SMILES N1=CC=CC=C1Cl, Annotation [C5H4ClN-H]+, Rule of HR True", "139.98964": "Theoretical m/z 139.989765, Mass diff 0 (0.89 ppm), SMILES O=CC=1C=CC=NC=1Cl, Annotation [C6H4ClNO-H]+, Rule of HR True", "166.06508": "Theoretical m/z 166.065118, Mass diff 0 (0.23 ppm), SMILES NC1=CC=CC=C1C2=CC=CC=C2, Annotation [C12H11N-3H]+, Rule of HR True", "204.03365": "Theoretical m/z 204.03468, Mass diff 0 (0 ppm), Formula C9H12Cl2N", "307.06305": "Theoretical m/z 307.063282, Mass diff 0 (0.75 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C3=CN=CC=C3, Annotation [C18H13ClN2O-H]+, Rule of HR True", "342.03207": "Theoretical m/z 342.032105, Mass diff 0 (0.1 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C=3C=CC=NC=3Cl, Annotation [C18H12Cl2N2O]+, Rule of HR False"}, "num_peaks": "10", "peaks_json": [[111.99476, 0.3160822892636347], [113.99184, 0.12400786728746356], [139.98964, 1.0], [141.98671, 0.3051085037835564], [166.06508, 0.11609455578038365], [167.07283, 0.14631701355122276], [204.03365, 0.1062940767850939], [307.06305, 0.13979341011406635], [342.03207, 0.4581508119249985], [344.02899, 0.2984238654054973]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H18ClF3N2O6", "inchikey": "JEDYYFXHPAIBGR-UHFFFAOYSA-N", "smiles": "CC(C)(C(=O)OCC=C)OC(=O)C1=C(C=CC(=C1)N2C(=O)C=C(N(C2=O)C)C(F)(F)F)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Butafenacil", "retention_time": null, "retention_index": 2741.7, "precursor_mz": 474.08041, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "473.073134", "peak_comments": {"179.98451": "Theoretical m/z 179.984689, Mass diff 0 (1 ppm), SMILES O=CNC=1C=CC(=C(C=O)C=1)Cl, Annotation [C8H6ClNO2-3H]+, Rule of HR True", "181.98148": "Theoretical m/z 181.982037, Mass diff 0 (0 ppm), Formula C5H3ClF2NO2", "331.00891": "Theoretical m/z 331.009174, Mass diff 0 (0.8 ppm), SMILES O=CC=1C=C(C=CC=1Cl)N2C(=O)C=C(N(C2(=O))C)C(F)(F)F, Annotation [C13H8ClF3N2O3-H]+, Rule of HR True"}, "num_peaks": "5", "peaks_json": [[179.98451, 0.37049869248193085], [181.98148, 0.11965460952179899], [331.00891, 1.0], [332.0123, 0.13923764545821748], [333.00571, 0.32110895205296974]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17ClN4", "inchikey": "HZJKXKUJVSEEFU-UHFFFAOYSA-N", "smiles": "CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Myclobutanil", "retention_time": null, "retention_index": 2197.7, "precursor_mz": 288.11359, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "287.106314", "peak_comments": {"82.03995": "Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True", "125.0152": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "128.04938": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "137.0152": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "150.01045": "Theoretical m/z 150.010502, Mass diff 0 (0.34 ppm), SMILES N#CCC1=CC=C(C=C1)Cl, Annotation [C8H6ClN-H]+, Rule of HR True", "164.026": "Theoretical m/z 164.026157, Mass diff 0 (0.96 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)C, Annotation [C9H8ClN-H]+, Rule of HR True", "179.06207": "Theoretical m/z 179.062204, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1CCCCC)Cl, Annotation [C11H15Cl-3H]+, Rule of HR True", "206.07307": "Theoretical m/z 206.073108, Mass diff 0 (0.19 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CCCC, Annotation [C12H14ClN-H]+, Rule of HR True", "245.05876": "Theoretical m/z 245.058857, Mass diff 0 (0.39 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)CN2N=CN=C2, Annotation [C12H11ClN4-H]+, Rule of HR True"}, "num_peaks": "16", "peaks_json": [[82.03995, 0.1146431042219639], [125.0152, 0.2626570540410046], [127.01221, 0.10794490477356834], [128.04938, 0.16740667542899787], [137.0152, 0.161972384205126], [150.01045, 0.5049080294895553], [152.03859, 0.470306270279257], [154.03566, 0.10749242930383439], [163.01825, 0.1302588500595169], [164.026, 0.14877878559820573], [179.02441, 1.0], [179.06207, 0.30353192723485456], [180.0277, 0.1128520078818985], [181.02135, 0.3269512460383307], [206.07307, 0.10884834262370184], [245.05876, 0.20821515796837928]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H18N2O4", "inchikey": "UWVQIROCRJWDKL-UHFFFAOYSA-N", "smiles": "CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Oxadixyl", "retention_time": null, "retention_index": 2295.7, "precursor_mz": 278.12595, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "277.118674", "peak_comments": {"77.03852": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "91.05418": "Theoretical m/z 91.054226, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True", "103.05415": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06986": "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "117.06985": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.0651": "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "131.07288": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", "132.08066": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "163.09906": "Theoretical m/z 163.099168, Mass diff 0 (0.66 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO]+, Rule of HR False", "233.09195": "Theoretical m/z 233.092075, Mass diff 0 (0.54 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)N2C(=O)OCC2, Annotation [C12H14N2O3-H]+, Rule of HR True"}, "num_peaks": "12", "peaks_json": [[77.03852, 0.13491172110709232], [91.05418, 0.43739512183683593], [103.05415, 0.13115067055422935], [105.06986, 0.3145969532611619], [117.06985, 0.11243884402649401], [118.0651, 0.23552649889106986], [120.05232, 0.3526092775444884], [131.07288, 0.12458339540776286], [132.08066, 1.0], [133.08403, 0.1736467175870348], [163.09906, 0.29109583512344017], [233.09195, 0.19269210401593476]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H16F3NO4", "inchikey": "IBSNKSODLGJUMQ-SDNWHVSQSA-N", "smiles": "COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Picoxystrobin", "retention_time": null, "retention_index": 2105.4, "precursor_mz": 367.1023, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "366.095024", "peak_comments": {"103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "129.03339": "Theoretical m/z 129.03404, Mass diff 0 (0 ppm), Formula C9H5O", "131.04907": "Theoretical m/z 131.049142, Mass diff 0 (0.55 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-3H]+, Rule of HR True", "145.06473": "Theoretical m/z 145.064798, Mass diff 0 (0.47 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True", "146.07242": "Theoretical m/z 146.072623, Mass diff 0 (1.39 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-2H]+, Rule of HR False", "173.05965": "Theoretical m/z 173.059701, Mass diff 0 (0.3 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2-3H]+, Rule of HR True", "189.05454": "Theoretical m/z 189.05462, Mass diff 0 (0.42 ppm), SMILES O=C(O)C(=COC)C1=CC=CC=C1C, Annotation [C11H12O3-3H]+, Rule of HR True", "204.07812": "Theoretical m/z 204.078101, Mass diff 0 (0.09 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-2H]+, Rule of HR False", "303.05005": "Theoretical m/z 303.050152, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-4H]+, Rule of HR False"}, "num_peaks": "14", "peaks_json": [[103.05417, 0.22464633654973182], [115.05418, 0.2668501365558012], [117.06979, 0.19116384963468105], [129.03339, 0.11717838827798473], [131.04907, 0.16890527657544951], [145.06473, 1.0], [146.06805, 0.13516674440333543], [146.07242, 0.2534622947443969], [172.0518, 0.1254837592791993], [173.05965, 0.23370146495144556], [189.05454, 0.15358406271761718], [204.07812, 0.17790941376202443], [303.05005, 0.411856858432362], [335.07614, 0.4918770105411724]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H30O5", "inchikey": "FIPWRIJSWJWJAI-UHFFFAOYSA-N", "smiles": "CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Piperonyl butoxide", "retention_time": null, "retention_index": 2431.9, "precursor_mz": 338.20828, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "337.201004", "peak_comments": {"119.08542": "Theoretical m/z 119.085529, Mass diff 0 (0.92 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-H]+, Rule of HR True", "131.04904": "Theoretical m/z 131.049148, Mass diff 0 (0.82 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-5H]+, Rule of HR True", "147.08028": "Theoretical m/z 147.080438, Mass diff 0 (1.07 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-3H]+, Rule of HR True", "149.05957": "Theoretical m/z 149.059701, Mass diff 0 (0.88 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-3H]+, Rule of HR True", "161.05957": "Theoretical m/z 161.059707, Mass diff 0 (0.85 ppm), SMILES OC1=CC=C(C(=C1)CO)CCC, Annotation [C10H14O2-5H]+, Rule of HR True", "176.08305": "Theoretical m/z 176.083182, Mass diff 0 (0.75 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-2H]+, Rule of HR False", "177.09068": "Theoretical m/z 177.091007, Mass diff 0 (1.85 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-H]+, Rule of HR True"}, "num_peaks": "8", "peaks_json": [[118.07756, 0.10336478021372518], [119.08542, 0.12974179826433763], [131.04904, 0.1165863594791515], [147.08028, 0.11549313272147553], [149.05957, 0.21192795901079908], [161.05957, 0.1329130154446775], [176.08305, 1.0], [177.09068, 0.28225707695843666]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "smiles": "CCNC1=NC(=NC(=N1)OC)NC(C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Terbumeton", "retention_time": null, "retention_index": 1721.0, "precursor_mz": 225.15813, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "224.150854", "peak_comments": {"111.05381": "Theoretical m/z 111.055838, Mass diff 0.001 (0 ppm), Formula C5H7N2O", "126.06599": "Theoretical m/z 126.066186, Mass diff 0 (1.56 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True", "154.07208": "Theoretical m/z 154.07233, Mass diff 0 (1.62 ppm), SMILES N=1C(=NC(=NC=1N)NC)OC, Annotation [C5H9N5O-H]+, Rule of HR True", "168.08786": "Theoretical m/z 168.087986, Mass diff 0 (0.75 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-H]+, Rule of HR True", "210.13466": "Theoretical m/z 210.134937, Mass diff 0 (1.32 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)(C)C)OC, Annotation [C9H17N5O-H]+, Rule of HR True"}, "num_peaks": "9", "peaks_json": [[111.05381, 0.1320447030548559], [126.06599, 0.15943206250305633], [141.06429, 0.16287312391443048], [154.07208, 0.5409097402780192], [168.08786, 0.19238015106006923], [169.09558, 0.9703220582537293], [170.09889, 0.11011684736634435], [210.13466, 1.0], [211.13805, 0.11438598953741325]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22O6", "inchikey": "JUVIOZPCNVVQFO-HBGVWJBISA-N", "smiles": "CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Rotenone", "retention_time": null, "retention_index": 3213.7, "precursor_mz": 394.1413, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "393.134024", "peak_comments": {"95.08548": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "177.05456": "Theoretical m/z 177.054626, Mass diff 0 (0.37 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-5H]+, Rule of HR True", "191.07013": "Theoretical m/z 191.070276, Mass diff 0 (0.76 ppm), SMILES O(C=1C=C2OCCCC2(=CC=1(OC)))C, Annotation [C11H14O3-3H]+, Rule of HR True", "394.1413": "Theoretical m/z 394.141084, Mass diff 0 (0.55 ppm), SMILES O=C3C=5C=CC=1OC(C(=C)C)CC=1C=5(OC4COC2=CC(OC)=C(OC)C=C2C34), Annotation [C23H22O6]+, Rule of HR False"}, "num_peaks": "6", "peaks_json": [[95.08548, 0.17374795332297266], [177.05456, 0.20310229603941682], [191.07013, 0.5967481081795467], [192.07793, 1.0], [193.08139, 0.10202417831586139], [394.1413, 0.18223996385450283]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H14Cl2N2O", "inchikey": "PZBPKYOVPCNPJY-UHFFFAOYSA-N", "smiles": "C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Enilconazole", "retention_time": null, "retention_index": 2158.3, "precursor_mz": 296.04837, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "295.041094", "peak_comments": {"158.97618": "Theoretical m/z 158.976276, Mass diff 0 (0.6 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.95552": "Theoretical m/z 172.955545, Mass diff 0 (0.14 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True", "215.00235": "Theoretical m/z 215.002491, Mass diff 0 (0.65 ppm), SMILES O(CC=C)CC=1C=CC(=CC=1Cl)Cl, Annotation [C10H10Cl2O-H]+, Rule of HR True"}, "num_peaks": "9", "peaks_json": [[158.97618, 0.20912055348292075], [160.97324, 0.127487536395986], [171.98398, 0.10908833040057844], [172.95552, 1.0], [173.95883, 0.14452908038919451], [174.95252, 0.6364357500451733], [176.94954, 0.1058126554053133], [215.00235, 0.44429322250835956], [216.9995, 0.294384250540701]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H6N2OS2", "inchikey": "UELITFHSCLAHKR-UHFFFAOYSA-N", "smiles": "CSC(=O)C1=C2C(=CC=C1)N=NS2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Acibenzolar-S-methyl", "retention_time": null, "retention_index": 1900.6, "precursor_mz": 189.06958, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "188.062304", "peak_comments": {"106.9949": "Theoretical m/z 106.994996, Mass diff 0 (0.9 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-3H]+, Rule of HR True", "134.98975": "Theoretical m/z 134.989908, Mass diff 0 (1.17 ppm), SMILES O=C(C1=CC=CC=C1)S, Annotation [C7H6OS-3H]+, Rule of HR True", "138.9669": "Theoretical m/z 138.967617, Mass diff 0 (0 ppm), Formula C6H3S2", "152.98254": "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2", "166.96188": "Theoretical m/z 166.961984, Mass diff 0 (0.62 ppm), SMILES O=C(C=1C=CC=CC=1S)S, Annotation [C7H6OS2-3H]+, Rule of HR True", "180.97748": "Theoretical m/z 180.97764, Mass diff 0 (0.88 ppm), SMILES O=C(C=1C=CC=CC=1S)SC, Annotation [C8H8OS2-3H]+, Rule of HR True"}, "num_peaks": "10", "peaks_json": [[106.9949, 0.32495555626069583], [108.00269, 0.11435555241654409], [134.98975, 0.3732292876138588], [135.9976, 0.21920993697297164], [138.9669, 0.20580547659690668], [152.98254, 0.3157339139594683], [166.96188, 0.2043447842424354], [180.97748, 1.0], [181.98511, 0.5385390995154208], [182.97327, 0.1311729769327013]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H24N4O3S", "inchikey": "DSKJPMWIHSOYEA-UHFFFAOYSA-N", "smiles": "CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Bupirimate", "retention_time": null, "retention_index": 2206.2, "precursor_mz": 316.15631, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "315.14903400000003", "peak_comments": {"96.04433": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "108.01128": "Theoretical m/z 108.011379, Mass diff 0 (0.92 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", "109.076": "Theoretical m/z 109.076021, Mass diff 0 (0.19 ppm), SMILES N(=CNCC)C(=C)C, Annotation [C6H12N2-3H]+, Rule of HR True", "138.10248": "Theoretical m/z 138.102568, Mass diff 0 (0.63 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3+H]+, Rule of HR True", "150.10251": "Theoretical m/z 150.102573, Mass diff 0 (0.42 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "164.08185": "Theoretical m/z 164.081842, Mass diff 0 (0.05 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-3H]+, Rule of HR True", "165.10226": "Theoretical m/z 165.102237, Mass diff 0 (0.14 ppm), SMILES OC1=NC=NC(=C1CCCC)C, Annotation [C9H14N2O-H]+, Rule of HR True", "166.09743": "Theoretical m/z 166.097492, Mass diff 0 (0.37 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-H]+, Rule of HR True", "192.14941": "Theoretical m/z 192.149524, Mass diff 0 (0.6 ppm), SMILES N1=CC(=C(N=C1NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True", "193.14471": "Theoretical m/z 193.145322, Mass diff 0 (0 ppm), Formula C10H17N4", "208.14435": "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NCC, Annotation [C11H19N3O-H]+, Rule of HR True", "230.05931": "Theoretical m/z 230.059391, Mass diff 0 (0.35 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-H]+, Rule of HR True", "273.10129": "Theoretical m/z 273.101581, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)N)NC, Annotation [C10H18N4O3S-H]+, Rule of HR True", "316.15631": "Theoretical m/z 316.156373, Mass diff 0 (0.2 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)N(C)C, Annotation [C13H24N4O3S]+, Rule of HR False"}, "num_peaks": "16", "peaks_json": [[96.04433, 0.15366304012116075], [108.01128, 0.10772456244940092], [109.076, 0.14274641304448205], [138.10248, 0.20519399265114055], [150.10251, 0.22129058059273138], [164.08185, 0.1503083914699053], [165.10226, 0.13892422630218568], [166.09743, 0.42540797354328513], [192.14941, 0.12055548942972974], [193.14471, 0.7284656972848622], [194.148, 0.1070868985699378], [208.14435, 1.0], [209.14763, 0.15107895970850824], [230.05931, 0.11174337376471542], [273.10129, 0.694472245793799], [316.15631, 0.22571482587758948]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H23N3OS", "inchikey": "PRLVTUNWOQKEAI-UHFFFAOYSA-N", "smiles": "CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Buprofezin", "retention_time": null, "retention_index": 2197.8, "precursor_mz": 305.15527, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "304.147994", "peak_comments": {"77.03848": "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "83.06027": "Theoretical m/z 83.060373, Mass diff 0 (1.24 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True", "84.04433": "Theoretical m/z 84.044389, Mass diff 0 (0.7 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-3H]+, Rule of HR True", "91.05416": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "100.02142": "Theoretical m/z 100.021547, Mass diff 0 (1.27 ppm), SMILES N(=CS)C(C)C, Annotation [C4H9NS-3H]+, Rule of HR True", "104.04937": "Theoretical m/z 104.049478, Mass diff 0 (1.04 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "105.0572": "Theoretical m/z 105.057303, Mass diff 0 (0.98 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-2H]+, Rule of HR False", "106.06498": "Theoretical m/z 106.065128, Mass diff 0 (1.4 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-H]+, Rule of HR True", "107.07278": "Theoretical m/z 107.072953, Mass diff 0 (1.62 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N]+, Rule of HR False", "115.03233": "Theoretical m/z 115.032441, Mass diff 0 (0.97 ppm), SMILES N=C(NC(C)C)S, Annotation [C4H10N2S-3H]+, Rule of HR True", "116.0527": "Theoretical m/z 116.052845, Mass diff 0 (1.25 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-H]+, Rule of HR True", "157.07927": "Theoretical m/z 157.0794, Mass diff 0 (0.83 ppm), SMILES N(=C(NCC)S)C(C)(C)C, Annotation [C7H16N2S-3H]+, Rule of HR True", "171.09488": "Theoretical m/z 171.095041, Mass diff 0 (0.94 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-3H]+, Rule of HR True", "172.10262": "Theoretical m/z 172.102866, Mass diff 0 (1.43 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-2H]+, Rule of HR False", "175.08643": "Theoretical m/z 175.086587, Mass diff 0 (0.9 ppm), SMILES O=C(NC1=CC=CC=C1)NC(C)C, Annotation [C10H14N2O-3H]+, Rule of HR True", "190.10986": "Theoretical m/z 190.110068, Mass diff 0 (1.09 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-2H]+, Rule of HR False", "249.10548": "Theoretical m/z 249.10561, Mass diff 0 (0.52 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=NC(C)(C)C, Annotation [C13H18N2OS-H]+, Rule of HR True"}, "num_peaks": "22", "peaks_json": [[77.03848, 0.27626739122114724], [83.06027, 0.47863662092123366], [84.04433, 0.18401959036586274], [91.05416, 0.10705221948944793], [100.02142, 0.33851121881061874], [104.04937, 0.5338234198085178], [105.0572, 0.9634476667009103], [106.06498, 0.6809277197986475], [107.07278, 0.10091941572345667], [115.03233, 0.313505427612032], [116.0527, 0.15747427197080027], [119.03644, 0.3339994722455549], [131.07619, 0.22633643237995096], [140.1306, 0.11622578020034526], [157.07927, 0.16554881426467893], [171.09488, 0.44964013995564445], [172.10262, 0.49321296704757644], [175.08643, 1.0], [176.08974, 0.11057296608069808], [190.10986, 0.15803959366936385], [248.09746, 0.14830866786317864], [249.10548, 0.2649070487447703]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H13NO2S", "inchikey": "GYSSRZJIHXQEHQ-UHFFFAOYSA-N", "smiles": "CC1=C(SCCO1)C(=O)NC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Carboxin", "retention_time": null, "retention_index": 2221.0, "precursor_mz": 235.06619, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "234.05891400000002", "peak_comments": {"86.98994": "Theoretical m/z 86.989915, Mass diff 0 (0.28 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True", "143.01614": "Theoretical m/z 143.016132, Mass diff 0 (0.06 ppm), SMILES O=CC1=C(OCCS1)C, Annotation [C6H8O2S-H]+, Rule of HR True", "235.06619": "Theoretical m/z 235.066148, Mass diff 0 (0.18 ppm), SMILES O=C(NC1=CC=CC=C1)C2=C(OCCS2)C, Annotation [C12H13NO2S]+, Rule of HR False"}, "num_peaks": "4", "peaks_json": [[86.98994, 0.23275434394540162], [143.01614, 1.0], [218.03969, 0.14487252430858777], [235.06619, 0.43433546004682727]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H18O5S", "inchikey": "IRCMYGHHKLLGHV-UHFFFAOYSA-N", "smiles": "CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Ethofumesate", "retention_time": null, "retention_index": 1954.4, "precursor_mz": 286.08679, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "285.079514", "peak_comments": {"79.05419": "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "91.0542": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "105.06984": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05416": "Theoretical m/z 115.054229, Mass diff 0 (0.6 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True", "133.0647": "Theoretical m/z 133.064798, Mass diff 0 (0.73 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True", "137.05962": "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2", "161.0596": "Theoretical m/z 161.059701, Mass diff 0 (0.63 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-3H]+, Rule of HR True", "163.07518": "Theoretical m/z 163.075351, Mass diff 0 (1.05 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-H]+, Rule of HR True", "179.07016": "Theoretical m/z 179.07027, Mass diff 0 (0.62 ppm), SMILES OC=1C=CC=2OC(O)C(C=2(C=1))(C)C, Annotation [C10H12O3-H]+, Rule of HR True", "207.1015": "Theoretical m/z 207.101566, Mass diff 0 (0.32 ppm), SMILES OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C, Annotation [C12H16O3-H]+, Rule of HR True", "286.08679": "Theoretical m/z 286.086945, Mass diff 0 (0.54 ppm), SMILES O=S(=O)(OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C)C, Annotation [C13H18O5S]+, Rule of HR False"}, "num_peaks": "13", "peaks_json": [[79.05419, 0.1392834489952906], [91.0542, 0.1456948233889637], [105.06984, 0.29471655075385655], [115.05416, 0.14265948876449097], [133.0647, 0.3868381358475808], [137.05962, 0.565607729176301], [161.0596, 1.0], [162.06293, 0.1395183569693118], [163.07518, 0.1571750863529426], [179.07016, 0.3858738890199595], [207.1015, 0.9146502804597079], [208.1048, 0.1224932435932507], [286.08679, 0.294378369815484]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H17N3OS", "inchikey": "LMVPQMGRYSRMIW-KRWDZBQOSA-N", "smiles": "CC1(C(=O)N(C(=N1)SC)NC2=CC=CC=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Fenamidone", "retention_time": null, "retention_index": 2516.1, "precursor_mz": 311.10815, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "310.10087400000003", "peak_comments": {"77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "91.04161": "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "103.05415": "Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True", "206.07457": "Theoretical m/z 206.07464, Mass diff 0 (0.34 ppm), SMILES N(=C(NN)SC)C(C1=CC=CC=C1)C, Annotation [C10H15N3S-3H]+, Rule of HR True", "237.10208": "Theoretical m/z 237.102243, Mass diff 0 (0.69 ppm), SMILES O=C(NNC1=CC=CC=C1)C(C2=CC=CC=C2)C, Annotation [C15H16N2O-3H]+, Rule of HR True", "268.09": "Theoretical m/z 268.090295, Mass diff 0 (1.1 ppm), SMILES N(=C(NNC1=CC=CC=C1)S)C(C2=CC=CC=C2)C, Annotation [C15H17N3S-3H]+, Rule of HR True"}, "num_peaks": "10", "peaks_json": [[77.03851, 0.1341728006141734], [91.04161, 0.14196713486951465], [103.05415, 0.13231626786608644], [206.07457, 0.2477103476704148], [210.11507, 0.1254196447843151], [237.10208, 0.5638187350251782], [238.10997, 0.737876380592742], [239.11317, 0.12354824276317873], [268.09, 1.0], [269.09351, 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[0.984393816377787], [0.99970443337848], [NaN], [0.999380728291137], [0.9998125632453353], [0.9999473853785144], [0.94908958225869], [0.9991907180362392], [NaN], [NaN], [0.9994831784037066], [0.9999677393228757], [0.9998596562322185], [0.9999375194207889], [0.9999584680876085], [0.9983578927758774], [NaN], [0.9996951658582455], [0.9999585131388838], [NaN], [0.9998601209446164], [0.9997745137959851], [0.9998351602923499], [0.9997076628523763], [0.9994869053563313], [0.9994944796049474], [0.9994941407460937], [0.9993385894518629], [NaN], [0.9948662923964178], [0.9994358040220748], [NaN], [NaN], [0.9995138496782932], [0.9995077589917967], [0.9995075311681797], [NaN], [NaN], [0.9988003735013843], [0.9991747907307302], [0.999357120825865], [0.9994937916217865], [0.9984278684869906], [0.9897162056647042], [0.9995553478015445], [0.9897162056647042], [0.9995145376243078], [NaN], [NaN], [0.9995246454304472], [0.9995153899446758], [0.9840526612713875], [0.9992069303963274], [NaN], [0.9990681218533939], [0.9994101746307932], [0.9995850762152261], [0.9485998113289814], [0.9988379636842973], [NaN], [NaN], [0.9990398774583397], [0.9995726060987724], [0.9995192983088126], [0.9995475522523255], [0.9995651680240067], [0.9978372205622434], [NaN], [0.9991857747541117], [0.9995496787385805], [NaN], [0.9995071636897385], [0.9993516545467516], [0.9995358199867375], [0.9993756370899921], [0.9997662482266795], [0.9999013201496058], [0.9998649550162513], [0.9998003193259], [NaN], [0.9952760361955323], [0.99988038823652], [NaN], [NaN], [0.9999377870503044], [0.9999141068562202], [0.9998913299590001], [NaN], [NaN], [0.9992510085344742], [0.9995087614702506], [0.9997323798269362], [0.9998608591987697], [0.9989186796697854], [0.9897845390380728], [0.99989853546258], [0.9897845390380728], [0.9999567066241181], [NaN], [NaN], [0.9999482191802924], [0.999837722550108], [0.9841469579520772], [0.9996730115110646], [NaN], [0.9993695967578718], [0.999796207884433], [0.99994177874344], [0.9488472657496483], [0.9992368053168589], [NaN], [NaN], [0.9994652797475879], [0.9999811693669933], [0.9998769023518711], [0.9999614382073735], [0.9999758890396705], [0.9983488148091332], [NaN], [0.9996554995037683], [0.9999799868507474], [NaN], [0.9998464865455944], [0.9997796870446739], [0.9998124120745346], [0.9996721831639394], [0.9997159737177734], [0.9998425835552229], [0.9997738954768802], [0.9997384287559777], [NaN], [0.99503831060259], [0.9998272983524823], [NaN], [NaN], [0.9998476409571172], [0.99985379981183], [0.9998471290672308], [NaN], [NaN], [0.9991262730803138], [0.9994013124892798], [0.9996784525190312], [0.9997875393701275], [0.998796945320568], [0.9896772306229431], [0.9998348062244541], [0.9896772306229431], [0.9998902057959875], [NaN], [NaN], [0.9998717707397411], [0.9997884260466356], [0.9840830163294169], [0.9996362358769302], [NaN], [0.9993784839076436], [0.9997847076532577], [0.9998824540484057], [0.9485187570164813], [0.9992064260434625], [NaN], [NaN], [0.9993862193285787], [0.9999008441637385], [0.9997750495070409], [0.9998773803465455], [0.9999067283403638], [0.9983396867282632], [NaN], [0.9995548183132255], [0.9999149470856479], [NaN], [0.9998194813791971], [0.9996814971185987], [0.9997352261644801], [0.9996327736886663]], "dtype": [["Spec2Vec", "<f8"]]} \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/similarity/spec2vec/inp_filtered_library.msp Tue Jun 27 14:29:16 2023 +0000 @@ -0,0 +1,4205 @@ +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C20H12 +INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N +SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Perylene +RETENTION_TIME: None +RETENTION_INDEX: 2886.9 +PRECURSOR_MZ: 252.09323 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 251.08595400000002 +NUM PEAKS: 3 +250.07765 0.3282529462971431 +252.09323 1.0 "Theoretical m/z 252.093354, Mass diff 0 (0.49 ppm), SMILES C1=CC=2C=CC=C3C4=CC=CC5=CC=CC(C(=C1)C23)=C54, Annotation [C20H12]+, Rule of HR False" +253.09656 0.20573802940517583 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H10 +INCHIKEY: YNPNZTXNASCQKK-UHFFFAOYSA-N +SMILES: C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Phenanthrene +RETENTION_TIME: None +RETENTION_INDEX: 1832.9 +PRECURSOR_MZ: 178.0775 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 177.070224 +NUM PEAKS: 5 +152.0619 0.1657993569424221 +176.062 0.24558560966311757 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +177.06982 0.12764433529926775 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" +178.0775 1.0 "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False" +179.08078 0.16394988149600653 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H10 +INCHIKEY: MWPLVEDNUUSJAV-UHFFFAOYSA-N +SMILES: C1=CC2=CC3=C(C=CC=C3)C=C2C=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Anthracene +RETENTION_TIME: None +RETENTION_INDEX: 1844.4 +PRECURSOR_MZ: 178.07754 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 177.070264 +NUM PEAKS: 5 +152.06195 0.12450313104470498 +176.06204 0.23295403420236208 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +177.06984 0.1074344883724439 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" +178.07754 1.0 "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False" +179.08081 0.1616741186784917 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H10 +INCHIKEY: CWRYPZZKDGJXCA-UHFFFAOYSA-N +SMILES: C1CC2=C3C1=CC=CC3=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Acenaphthene +RETENTION_TIME: None +RETENTION_INDEX: 1528.3 +PRECURSOR_MZ: 154.07741 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 153.070134 +NUM PEAKS: 4 +151.05418 0.10238389021994407 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +152.06194 0.4817565861859871 +153.06969 1.0 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07741 0.6474388804646675 "Theoretical m/z 154.077698, Mass diff 0 (1.87 ppm), SMILES C=1C=C2C=CC=C3C2=C(C1)CC3, Annotation [C12H10]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C16H10 +INCHIKEY: GVEPBJHOBDJJJI-UHFFFAOYSA-N +SMILES: C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Fluoranthene +RETENTION_TIME: None +RETENTION_INDEX: 2102.7 +PRECURSOR_MZ: 202.07756 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 201.07028400000002 +NUM PEAKS: 4 +200.06207 0.24171329687810797 +201.06982 0.13619007851249254 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" +202.07756 1.0 "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False" +203.08084 0.16991400002073 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C16H10 +INCHIKEY: BBEAQIROQSPTKN-UHFFFAOYSA-N +SMILES: C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Pyrene +RETENTION_TIME: None +RETENTION_INDEX: 2154.5 +PRECURSOR_MZ: 202.07759 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 201.070314 +NUM PEAKS: 4 +200.06209 0.24586618300447716 +201.06982 0.1593118347095168 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" +202.07759 1.0 "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False" +203.08086 0.1674850452279656 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C18H14 +INCHIKEY: XJKSTNDFUHDPQJ-UHFFFAOYSA-N +SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: para-Terphenyl +RETENTION_TIME: None +RETENTION_INDEX: 2207.5 +PRECURSOR_MZ: 230.10886 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 229.101584 +NUM PEAKS: 4 +228.09344 0.16129127823859243 +229.10123 0.10012953564818355 +230.10886 1.0 "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False" +231.11214 0.19770625648125417 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C16H10S +INCHIKEY: YEUHHUCOSQOCIX-UHFFFAOYSA-N +SMILES: S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Benzo[b]naphtho[2,1-d]thiophene +RETENTION_TIME: None +RETENTION_INDEX: 2419.3 +PRECURSOR_MZ: 234.04965 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 233.04237400000002 +NUM PEAKS: 4 +189.06969 0.1029349456483978 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" +232.03409 0.17475480813114683 +234.04965 1.0 "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False" +235.05304 0.1647495902683453 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H12 +INCHIKEY: HAPOJKSPCGLOOD-UHFFFAOYSA-N +SMILES: C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,3-Benzofluorene +RETENTION_TIME: None +RETENTION_INDEX: 2257.5 +PRECURSOR_MZ: 216.09326 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 215.085984 +NUM PEAKS: 4 +213.0699 0.22244694695658634 "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9" +215.0855 1.0 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11" +216.09326 0.6974772806686899 "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False" +217.09671 0.12220702861686526 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C20H12 +INCHIKEY: FTOVXSOBNPWTSH-UHFFFAOYSA-N +SMILES: C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Benzofluoranthene +RETENTION_TIME: None +RETENTION_INDEX: 2770.0 +PRECURSOR_MZ: 252.09328 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 251.086004 +NUM PEAKS: 3 +250.07774 0.16408889585996975 +252.09328 1.0 "Theoretical m/z 252.093354, Mass diff 0 (0.29 ppm), SMILES C=1C=CC2=C(C1)C=C3C4=CC=CC=C4C5=CC=CC2=C53, Annotation [C20H12]+, Rule of HR False" +253.0966 0.21782901689787487 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C20H12 +INCHIKEY: HAXBIWFMXWRORI-UHFFFAOYSA-N +SMILES: C1=CC2=CC3=C(C=C2C=C1)C1=C2C3=CC=CC2=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Benzo(k)fluoranthene +RETENTION_TIME: None +RETENTION_INDEX: 2777.2 +PRECURSOR_MZ: 252.09329 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 251.086014 +NUM PEAKS: 3 +250.07776 0.2373279132072469 +252.09329 1.0 "Theoretical m/z 252.093354, Mass diff 0 (0.25 ppm), SMILES C=1C=CC=2C=C3C4=CC=CC5=CC=CC(C3=CC2C1)=C54, Annotation [C20H12]+, Rule of HR False" +253.09663 0.22118424891906946 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C22H12 +INCHIKEY: SXQBHARYMNFBPS-UHFFFAOYSA-N +SMILES: C1=CC2=C(C=C1)C1=C3C2=CC2=C4C(C=CC(C=C1)=C34)=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Indeno[1,2,3-cd]pyrene +RETENTION_TIME: None +RETENTION_INDEX: 3177.0 +PRECURSOR_MZ: 276.09332 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 275.086044 +NUM PEAKS: 3 +274.07782 0.1848049460710129 +276.09332 1.0 "Theoretical m/z 276.093354, Mass diff 0 (0.12 ppm), SMILES C1=CC=C2C(=C1)C3=CC=C4C=CC5=CC=CC=6C=C2C3=C4C56, Annotation [C22H12]+, Rule of HR False" +277.09662 0.23443844640251768 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C22H14 +INCHIKEY: LHRCREOYAASXPZ-UHFFFAOYSA-N +SMILES: C1=CC2=CC=C3C=C4C(C=CC5=CC=CC=C45)=CC3=C2C=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Dibenzanthracene +RETENTION_TIME: None +RETENTION_INDEX: 3190.5 +PRECURSOR_MZ: 278.10898 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 277.101704 +NUM PEAKS: 3 +276.09341 0.14738610147244272 +278.10898 1.0 "Theoretical m/z 278.10901, Mass diff 0 (0.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=C4C(C=CC=5C=CC=CC54)=CC32, Annotation [C22H14]+, Rule of HR False" +279.11237 0.23543160277239075 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H9Cl5O +INCHIKEY: UOAMTSKGCBMZTC-UHFFFAOYSA-N +SMILES: C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Dicofol +RETENTION_TIME: None +RETENTION_INDEX: 2379.7 +PRECURSOR_MZ: 360.62118 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 359.613904 +NUM PEAKS: 7 +75.02293 0.12994231777661247 "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True" +138.99445 0.4297087286075225 "Theoretical m/z 138.994516, Mass diff 0 (0.47 ppm), SMILES *C(*)(O)C1=CC=C(Cl)C=C1, Annotation [C7H7ClO-3H]+, Rule of HR True" +140.9915 0.24845306764551653 +163.05411 0.1322972779711112 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" +199.03062 0.14037278924536398 "Theoretical m/z 199.030908, Mass diff 0 (1.45 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C2=CC=C(Cl)C=C2, Annotation [C13H11Cl-3H]+, Rule of HR True" +251.00234 1.0 "Theoretical m/z 251.002491, Mass diff 0 (0.6 ppm), SMILES *C(O)(C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2, Annotation [C13H10Cl2O-H]+, Rule of HR True" +252.99939 0.6253229727797112 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C13H10O +INCHIKEY: RWCCWEUUXYIKHB-UHFFFAOYSA-N +SMILES: O=C(C1=CC=CC=C1)C1=CC=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Benzophenone +RETENTION_TIME: None +RETENTION_INDEX: 1659.6 +PRECURSOR_MZ: 182.07237 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 181.06509400000002 +NUM PEAKS: 5 +77.03854 0.5977960128191091 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +95.04913 0.15671766719607563 "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +105.03347 1.0 "Theoretical m/z 105.033489, Mass diff 0 (0.18 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True" +181.06461 0.5904672143379225 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" +182.07237 0.6576681937374738 "Theoretical m/z 182.072617, Mass diff 0 (1.36 ppm), SMILES O=C(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C13H10O]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H12O +INCHIKEY: WXPWZZHELZEVPO-UHFFFAOYSA-N +SMILES: CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 4-Methylbenzophenone +RETENTION_TIME: None +RETENTION_INDEX: 1786.6 +PRECURSOR_MZ: 196.08788 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 195.08060400000002 +NUM PEAKS: 6 +77.03848 0.13951122747024472 "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +91.05412 0.3212464408280555 "Theoretical m/z 91.054226, Mass diff 0 (1.16 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +105.03339 0.15718655223648126 "Theoretical m/z 105.033489, Mass diff 0 (0.94 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True" +119.04899 1.0 "Theoretical m/z 119.049144, Mass diff 0 (1.3 ppm), SMILES *C(=O)C1=CC=C(C=C1)C, Annotation [C8H8O-H]+, Rule of HR True" +181.06439 0.596836383968807 "Theoretical m/z 181.064792, Mass diff 0 (2.22 ppm), SMILES *C1=CC=C(C=C1)C(=O)C=2C=CC=CC2, Annotation [C13H10O-H]+, Rule of HR True" +196.08788 0.1726476214143585 "Theoretical m/z 196.088273, Mass diff 0 (2 ppm), SMILES O=C(C=1C=CC=CC1)C2=CC=C(C=C2)C, Annotation [C14H12O]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C6H3Br3O +INCHIKEY: BSWWXRFVMJHFBN-UHFFFAOYSA-N +SMILES: OC1=C(Br)C=C(Br)C=C1Br +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,4,6-Tribromophenol +RETENTION_TIME: None +RETENTION_INDEX: 1677.9 +PRECURSOR_MZ: 327.77258 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 326.765304 +NUM PEAKS: 13 +91.05424 0.12901407531457712 +93.0699 0.39657558528477704 +107.0855 0.13358718047226248 +140.93335 0.3495021204196636 "Theoretical m/z 140.933987, Mass diff 0 (0 ppm), Formula C5H2Br" +142.93132 0.33903574676003734 +220.85945 0.10965662403082953 "Theoretical m/z 220.860149, Mass diff 0 (0 ppm), Formula C5H3Br2" +222.85744 0.1729354647790803 +249.84448 0.16940514033039683 +251.84236 0.10406595476734717 +327.77258 0.32630136214157196 "Theoretical m/z 327.772858, Mass diff 0 (0.85 ppm), SMILES BrC=1C=C(Br)C(O)=C(Br)C1, Annotation [C6H3Br3O]+, Rule of HR False" +329.77054 1.0 +331.76843 0.9368398256197722 +333.76639 0.3088559227125945 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C6H4Cl2N2O2 +INCHIKEY: BIXZHMJUSMUDOQ-UHFFFAOYSA-N +SMILES: NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,6-Dichloro-4-nitroaniline +RETENTION_TIME: None +RETENTION_INDEX: 1755.7 +PRECURSOR_MZ: 205.96413 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 204.95685400000002 +NUM PEAKS: 17 +72.98383 0.1138224732877912 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" +81.0698 0.15770056051847958 +96.98386 0.368135838150289 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +113.13227 0.10627955859169733 +123.9947 0.6418374496409178 "Theoretical m/z 123.994851, Mass diff 0 (1.22 ppm), SMILES *C=1C=C(*)C(N)=C(Cl)C1, Annotation [C6H6ClN-3H]+, Rule of HR True" +125.99171 0.23429015589420213 +132.96051 0.1574597127342792 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +134.95746 0.11198327202662463 +147.97133 0.22133911368015413 "Theoretical m/z 147.972079, Mass diff 0 (0 ppm), Formula C5H4Cl2N" +149.96834 0.158116570327553 +159.97116 0.23778244876510773 "Theoretical m/z 159.971531, Mass diff 0 (2.32 ppm), SMILES *C=1C=C(Cl)C(N)=C(Cl)C1, Annotation [C6H5Cl2N-H]+, Rule of HR True" +161.96817 0.12724426344368542 +169.10082 0.1908937642319145 +175.9661 1.0 "Theoretical m/z 175.966447, Mass diff 0 (1.97 ppm), SMILES *C1=C(Cl)C=C(C=C1Cl)[N+](*)=O, Annotation [C6H4Cl2NO]+, Rule of HR False" +177.96314 0.5540265370467683 +205.96413 0.5544425468558416 "Theoretical m/z 205.964432, Mass diff 0 (1.47 ppm), SMILES O=[N+]([O-])C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C6H4Cl2N2O2]+, Rule of HR False" +207.96118 0.35856761254160097 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H12 +INCHIKEY: DOWJXOHBNXRUOD-UHFFFAOYSA-N +SMILES: CC1=C2C=CC3=CC=CC=C3C2=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 1-Methylphenanthrene +RETENTION_TIME: None +RETENTION_INDEX: 1967.3 +PRECURSOR_MZ: 192.09314 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 191.08586400000002 +NUM PEAKS: 6 +165.06982 0.19283412821144894 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +189.06987 0.4226930634367428 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" +190.07762 0.24139300375152878 +191.0854 0.8124474980164376 "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11" +192.09314 1.0 "Theoretical m/z 192.093354, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC3=C2C=CC=C3C, Annotation [C15H12]+, Rule of HR False" +193.09648 0.15084141884356528 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H7Cl3O2 +INCHIKEY: XEFQLINVKFYRCS-UHFFFAOYSA-N +SMILES: OC1=C(OC2=CC=C(Cl)C=C2Cl)C=CC(Cl)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Triclosan +RETENTION_TIME: None +RETENTION_INDEX: 2122.8 +PRECURSOR_MZ: 287.95074 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 286.943464 +NUM PEAKS: 24 +73.04685 0.15816850513503233 +74.01516 0.1252852795739825 "Theoretical m/z 74.015103, Mass diff 0 (0.78 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02615 0.14224039558767593 +79.0543 0.12675922403955878 "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True" +85.99185 0.16914225941422595 +87.04412 0.12811905667554202 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" +108.98403 0.1194370483073412 "Theoretical m/z 108.983957, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(Cl)C=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True" +113.98679 0.16752567516165842 +114.99461 0.2743723849372385 "Theoretical m/z 114.995067, Mass diff 0 (0 ppm), Formula C5H4ClO" +145.96848 0.44968619246861924 +147.96553 0.3611449220235831 +155.04933 0.1308672499049068 "Theoretical m/z 155.04969, Mass diff 0 (0 ppm), Formula C11H7O" +189.01002 0.12139596804868771 "Theoretical m/z 189.010717, Mass diff 0 (0 ppm), Formula C11H6ClO" +218.01298 0.7255135032331685 +219.01636 0.12110117915557246 +220.01001 0.299201217192849 +251.97409 0.16856219094712818 +252.98207 0.26340813997717766 "Theoretical m/z 252.981769, Mass diff 0 (1.19 ppm), SMILES *C1=CC(Cl)=CC=C1OC2=CC=C(Cl)C=C2O, Annotation [C12H8Cl2O2-H]+, Rule of HR True" +253.97113 0.12531380753138074 +254.97897 0.18220806390262456 +287.95074 1.0 "Theoretical m/z 287.950623, Mass diff 0 (0.41 ppm), SMILES ClC1=CC=C(OC2=CC=C(Cl)C=C2O)C(Cl)=C1, Annotation [C12H7Cl3O2]+, Rule of HR False" +289.94778 0.9450076074553062 +290.95123 0.14381894256371244 +291.94488 0.24106124001521492 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C13H11N3O +INCHIKEY: MCPKSFINULVDNX-UHFFFAOYSA-N +SMILES: CC1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Drometrizole +RETENTION_TIME: None +RETENTION_INDEX: 2085.6 +PRECURSOR_MZ: 225.0898 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 224.082524 +NUM PEAKS: 7 +154.06519 0.12029637550824271 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N" +167.07303 0.10978550169456537 +168.08078 0.21080630178661167 "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N" +196.07574 0.12338601742449751 "Theoretical m/z 196.076239, Mass diff 0 (0 ppm), Formula C13H10NO" +224.08197 0.10177629029774606 "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O" +225.0898 1.0 "Theoretical m/z 225.089661, Mass diff 0 (0.62 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C, Annotation [C13H11N3O]+, Rule of HR False" +226.09306 0.15135353726774808 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C18H22O +INCHIKEY: HEOCBCNFKCOKBX-SDNWHVSQSA-N +SMILES: CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Enzacamene +RETENTION_TIME: None +RETENTION_INDEX: 2079.0 +PRECURSOR_MZ: 254.16666 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 253.15938400000002 +NUM PEAKS: 47 +77.03863 0.10750379130130198 "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True" +79.0543 0.12754096794608988 "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True" +91.05433 0.26903710897851796 "Theoretical m/z 91.054226, Mass diff 0 (1.15 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +93.07002 0.14613526089327436 "Theoretical m/z 93.069877, Mass diff 0 (1.54 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True" +95.08562 0.1446684949827451 "Theoretical m/z 95.085527, Mass diff 0 (0.98 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True" +105.06999 0.4102984082505085 "Theoretical m/z 105.069873, Mass diff 0 (1.11 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-H]+, Rule of HR True" +106.0778 0.1765154259193657 "Theoretical m/z 106.077698, Mass diff 0 (0.96 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10]+, Rule of HR False" +108.09341 0.11665266903631291 "Theoretical m/z 108.09335, Mass diff 0 (0.56 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False" +115.05432 0.5723412131368093 "Theoretical m/z 115.054223, Mass diff 0 (0.84 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-3H]+, Rule of HR True" +116.06212 0.13786405448328842 "Theoretical m/z 116.062048, Mass diff 0 (0.62 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-2H]+, Rule of HR False" +117.06991 0.10415630112286205 "Theoretical m/z 117.069873, Mass diff 0 (0.31 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-H]+, Rule of HR True" +119.08562 0.138090935506084 "Theoretical m/z 119.085524, Mass diff 0 (0.81 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10+H]+, Rule of HR True" +128.06213 1.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06993 0.39532227056159025 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +141.06995 0.4838994081191563 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07779 0.2048178384209081 +143.0856 0.4794692576214112 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" +144.08899 0.10577233086417788 +145.06488 0.1487065791516242 "Theoretical m/z 145.064792, Mass diff 0 (0.6 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O-H]+, Rule of HR True" +148.0883 0.1420135889791548 +149.09615 0.2396460656044389 "Theoretical m/z 149.096088, Mass diff 0 (0.42 ppm), SMILES *C=C1C(=O)C2(*)CCC1C2(C)C, Annotation [C10H14O-H]+, Rule of HR True" +152.06206 0.15114853542329232 +153.0699 0.23051509952912236 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07773 0.16321701368848837 +155.08554 0.9447285985519418 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +156.08894 0.1968252578283904 +157.06482 0.42341969406885244 "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O" +165.06993 0.23625877173778922 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +167.08554 0.1359455167115785 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" +168.09334 0.17194198214406547 +169.10121 0.7571218749129295 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" +170.10907 0.39231510191734364 +171.08046 0.3553573774145912 "Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O" +172.0883 0.19704815848236498 +181.10112 0.15646829835252535 "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13" +183.11685 0.5642292214796623 "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15" +184.12019 0.15269888907906207 +196.12472 0.12664140459254955 +197.09608 0.16433549732718233 "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O" +198.14032 0.13762125198520894 +211.11182 0.14884390187594781 "Theoretical m/z 211.111749, Mass diff 0 (0.34 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-3H]+, Rule of HR True" +211.14821 0.559430886865977 "Theoretical m/z 211.148132, Mass diff 0 (0.37 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True" +212.11972 0.17141458327528628 +226.17166 0.20477604454828785 +239.14314 0.5064223250926431 "Theoretical m/z 239.143039, Mass diff 0 (0.42 ppm), SMILES *C12C(=O)C(=CC3=CC=C(C=C3)C)C(CC1)C2(C)C, Annotation [C17H20O-H]+, Rule of HR True" +254.16666 0.7362627521066102 "Theoretical m/z 254.16652, Mass diff 0 (0.55 ppm), SMILES O=C1C(=CC2=CC=C(C=C2)C)C3CCC1(C)C3(C)C, Annotation [C18H22O]+, Rule of HR False" +255.16995 0.14387640158737108 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C20H24ClN3O +INCHIKEY: UWSMKYBKUPAEJQ-UHFFFAOYSA-N +SMILES: CC(C)(C)C1=CC(N2N=C3C=CC(Cl)=CC3=N2)=C(O)C(=C1)C(C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol +RETENTION_TIME: None +RETENTION_INDEX: 2652.8 +PRECURSOR_MZ: 357.16022 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 356.152944 +NUM PEAKS: 5 +286.07428 0.15667368831992712 "Theoretical m/z 286.074176, Mass diff 0 (0.36 ppm), SMILES *C=1C=C(C=C(C1O)N2N=C3C=CC(Cl)=CC3=N2)C(*)(C)C, Annotation [C15H14ClN3O-H]+, Rule of HR True" +342.13669 1.0 "Theoretical m/z 342.136768, Mass diff 0 (0.23 ppm), SMILES *C(C=1C=C(C(O)=C(C1)C(C)(C)C)N2N=C3C=CC(Cl)=CC3=N2)(C)C, Annotation [C19H22ClN3O-H]+, Rule of HR True" +343.14023 0.1996039136905972 +344.13367 0.3198490480102153 +357.16022 0.159671581823949 "Theoretical m/z 357.160249, Mass diff 0 (0.08 ppm), SMILES ClC=1C=CC2=NN(N=C2C1)C3=CC(=CC(=C3O)C(C)(C)C)C(C)(C)C, Annotation [C20H24ClN3O]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C20H25N3O +INCHIKEY: IYAZLDLPUNDVAG-UHFFFAOYSA-N +SMILES: CC(C)(C)CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Octrizole +RETENTION_TIME: None +RETENTION_INDEX: 2571.9 +PRECURSOR_MZ: 323.19928 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 322.192004 +NUM PEAKS: 2 +252.11322 1.0 "Theoretical m/z 252.113132, Mass diff 0 (0.35 ppm), SMILES *C(C1=CC=C(O)C(=C1)N2N=C3C=CC=CC3=N2)(C)C, Annotation [C15H15N3O-H]+, Rule of HR True" +253.11659 0.1670269056972615 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl4O +INCHIKEY: PDMFRPIFZAKMLH-UHFFFAOYSA-N +SMILES: ClC1=CC2=C(C3=C(O2)C=CC(Cl)=C3Cl)C(Cl)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 1,2,7,9-Tetrachlorodibenzofuran +RETENTION_TIME: None +RETENTION_INDEX: 2336.9 +PRECURSOR_MZ: 303.90103 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 302.893754 +NUM PEAKS: 8 +170.99954 0.19919000508114892 "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl" +240.93722 0.29709477837223897 "Theoretical m/z 240.937858, Mass diff 0 (0 ppm), Formula C11H4Cl3" +242.93437 0.2828107720357474 +303.90103 0.7789640433989897 "Theoretical m/z 303.901093, Mass diff 0 (0.21 ppm), SMILES ClC=1C=C(Cl)C2=C(OC3=CC=C(Cl)C(Cl)=C32)C1, Annotation [C12H4Cl4O]+, Rule of HR False" +304.90427 0.10288131033864363 +305.8981 1.0 +306.90143 0.12576441402397107 +307.89508 0.46875093403473117 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H3Cl7 +INCHIKEY: PYZHTHZEHQHHEN-UHFFFAOYSA-N +SMILES: C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,2',3,4,5,5',6-Heptachlorobiphenyl +RETENTION_TIME: None +RETENTION_INDEX: 2425.2 +PRECURSOR_MZ: 391.80484 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 390.797564 +NUM PEAKS: 21 +125.96446 0.11282658898725292 +126.96298 0.1199426027777634 +160.93324 0.13390558087955035 +161.93175 0.23494918241727158 +162.93025 0.12158276979540167 +251.92938 0.35280837640712015 +253.92644 0.3996574793168213 +255.92352 0.1306959585663802 +321.86697 0.491777606459947 +323.86395 1.0 +325.86102 0.6214128891947315 +327.85797 0.19367768217322992 +356.83582 0.224406237118825 "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=C(Cl)C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True" +358.83295 0.47524141154394733 +360.82993 0.37889927718822597 +362.827 0.10215084362533826 +391.80484 0.3062645411757807 "Theoretical m/z 391.804902, Mass diff 0 (0.16 ppm), SMILES ClC1=CC(Cl)=C(C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False" +393.80176 0.7375525810640907 +395.7988 0.7633709830136646 +397.79581 0.39858128139988513 +399.79297 0.12039964195723148 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H7Cl3 +INCHIKEY: IHIDFKLAWYPTKB-UHFFFAOYSA-N +SMILES: C1=CC(=C(C(=C1)Cl)C2=CC=C(C=C2)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,4,6-Trichlorobiphenyl +RETENTION_TIME: None +RETENTION_INDEX: 1796.7 +PRECURSOR_MZ: 255.96082 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 254.95354400000002 +NUM PEAKS: 11 +150.04637 0.22973341862993868 +151.05412 0.1124176398547218 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +186.02303 0.7829112525582804 +187.02635 0.10474341635793466 +188.02004 0.25713584178008586 +220.99202 0.10210375606350011 "Theoretical m/z 220.991932, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True" +255.96082 1.0 "Theoretical m/z 255.960786, Mass diff 0 (0.13 ppm), SMILES ClC=1C=CC(=CC1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H7Cl3]+, Rule of HR False" +256.9642 0.14152387093300553 +257.95782 0.9481686568268648 +258.96121 0.12526467156016707 +259.9549 0.30203451651377566 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H2Cl8 +INCHIKEY: HHXNVASVVVNNDG-UHFFFAOYSA-N +SMILES: C1=CC(=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,2',3,3',4,5',6,6'-Octachlorobiphenyl +RETENTION_TIME: None +RETENTION_INDEX: 2473.0 +PRECURSOR_MZ: 425.76611 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 424.75883400000004 +NUM PEAKS: 32 +143.94353 0.19917683692724733 +155.08545 0.17406773422757627 +165.06982 0.11842331263254445 +167.08545 0.10563069247352032 +169.10109 0.4058375056230976 +177.91374 0.15695306977314818 +179.9108 0.2274249426005877 +181.10103 0.10125548434588039 +183.11674 0.29783547254467807 +190.1676 0.4896651847005007 +197.13242 0.11088573281376884 +199.14803 0.18079266689645906 +214.87974 0.10051352756632334 +225.16374 0.2224999853945516 +226.16644 0.15015978360567625 +281.22656 0.11646851941648312 +285.89044 0.19120109365597743 +287.88751 0.2607399704385724 +289.88458 0.12792737002611454 +309.2576 0.2491695342030391 +337.289 0.11788583213081807 +355.82809 0.28559376989992347 +357.82507 0.5160099083362057 +359.82217 0.3801103003464412 +361.81924 0.10720983355630985 +365.3201 0.16967091003627993 +425.76611 0.10762696516308444 "Theoretical m/z 425.765931, Mass diff 0 (0.42 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H2Cl8]+, Rule of HR False" +427.76276 0.8192248596416407 +428.76608 0.11426543357734169 +429.75974 1.0 +431.75684 0.6385268360509204 +433.7536 0.14203798585024158 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10Cl12 +INCHIKEY: GVYLCNUFSHDAAW-UHFFFAOYSA-N +SMILES: C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Mirex +RETENTION_TIME: None +RETENTION_INDEX: 2586.7 +PRECURSOR_MZ: 512.64551 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 511.63823399999995 +NUM PEAKS: 10 +234.84367 0.43369352460900384 +236.84068 0.6650499295086983 +238.83771 0.44043433768188295 +240.83473 0.13064329351758183 +269.81265 0.5226724328502642 +271.80963 1.0 +273.80661 0.7510671782837015 +275.80356 0.33307352323284967 +331.80939 0.1291652453726816 +333.80643 0.10356789930065016 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C6H6Cl6 +INCHIKEY: JLYXXMFPNIAWKQ-CDRYSYESSA-N +SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: beta-Hexachlorocyclohexane +RETENTION_TIME: None +RETENTION_INDEX: 1775.6 +PRECURSOR_MZ: 271.0274 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 270.020124 +NUM PEAKS: 15 +82.94498 0.12358550079761353 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" +84.98396 0.16178388108625344 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +86.99962 0.10403278897407038 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl" +108.96066 0.32232231081818785 "Theoretical m/z 108.960634, Mass diff 0 (0.24 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" +110.95768 0.2529851482736695 +145.96838 0.1612639644827754 +146.9762 0.10685685304298619 "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2" +147.96541 0.10292187634679262 +172.96669 0.1162758131348273 +180.93718 1.0 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" +182.93419 0.970081435279627 +184.93121 0.31443599291954033 +216.91392 0.3749595571839558 "Theoretical m/z 216.913995, Mass diff 0 (0.35 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" +218.91092 0.48447220719713485 +220.90796 0.24157583949292516 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C6H6Cl6 +INCHIKEY: JLYXXMFPNIAWKQ-SHFUYGGZSA-N +SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: alpha-1,2,3,4,5,6-Hexachlorocyclohexane +RETENTION_TIME: None +RETENTION_INDEX: 1732.4 +PRECURSOR_MZ: 281.05096 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 280.043684 +NUM PEAKS: 12 +84.98394 0.11674729921669122 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +108.96063 0.16541309679560318 "Theoretical m/z 108.960634, Mass diff 0 (0.03 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" +110.95766 0.14710256941891034 +145.96834 0.14364803519859948 +147.96538 0.10023135935718985 +172.96664 0.10793759803436878 +180.93713 1.0 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" +182.93413 0.9569332500243296 +184.93117 0.30277119313032647 +216.91385 0.2545604316360098 "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" +218.91086 0.3215038755594743 +220.9079 0.16083102367457688 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C6H6Cl6 +INCHIKEY: JLYXXMFPNIAWKQ-GNIYUCBRSA-N +SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Lindane +RETENTION_TIME: None +RETENTION_INDEX: 1798.0 +PRECURSOR_MZ: 281.05078 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 280.043504 +NUM PEAKS: 13 +84.98393 0.12743808552662747 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +108.96062 0.204934009242788 "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" +110.95764 0.1805441408131234 +145.96832 0.1555417745473629 +146.97615 0.10705343847465693 "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2" +147.96536 0.10372616589365341 +172.96664 0.10761468791065139 +180.93712 1.0 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" +182.93411 0.9626849076540578 +184.93114 0.3142059273939285 +216.91383 0.2599034801934369 "Theoretical m/z 216.913995, Mass diff 0 (0.76 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" +218.91086 0.340640567260198 +220.9079 0.16171462447585847 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C6H6Cl6 +INCHIKEY: JLYXXMFPNIAWKQ-GPIVLXJGSA-N +SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: delta-Hexachlorocyclohexane +RETENTION_TIME: None +RETENTION_INDEX: 1842.6 +PRECURSOR_MZ: 281.05093 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 280.043654 +NUM PEAKS: 11 +84.98393 0.13729176478711852 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +108.96062 0.21056893250811184 "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" +110.95763 0.1600108917772944 +145.96832 0.14426211140229678 +147.96533 0.10273773160498025 +180.93712 1.0 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" +182.93413 0.9922244956853058 +184.93115 0.3100645363861578 +216.91385 0.308632580354543 "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" +218.91084 0.3884841603462439 +220.9079 0.1853256752152787 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C6H6Cl6 +INCHIKEY: JLYXXMFPNIAWKQ-DCLYFUHFSA-N +SMILES: Cl[C@H]1[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: epsilon-Hexachlorocyclohexane +RETENTION_TIME: None +RETENTION_INDEX: 1865.9 +PRECURSOR_MZ: 281.05087 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 280.043594 +NUM PEAKS: 12 +84.98395 0.11514677109813332 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +108.96065 0.15902631880748616 "Theoretical m/z 108.960634, Mass diff 0 (0.15 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" +110.95767 0.13881215139284905 +145.96837 0.17433819772737866 +147.96539 0.1158377700799888 +172.96669 0.12468671727985782 +180.93716 1.0 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" +182.93417 0.9604029329413964 +184.9312 0.3096467440121301 +216.9139 0.19383878522112022 "Theoretical m/z 216.913995, Mass diff 0 (0.44 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" +218.91093 0.24660810379845877 +220.90796 0.1192696278694617 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C6HCl5 +INCHIKEY: CEOCDNVZRAIOQZ-UHFFFAOYSA-N +SMILES: ClC1=CC(Cl)=C(Cl)C(Cl)=C1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Pentachlorobenzene +RETENTION_TIME: None +RETENTION_INDEX: 1554.6 +PRECURSOR_MZ: 247.85138 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 246.84410400000002 +NUM PEAKS: 7 +107.97605 0.12669927202096 +214.87953 0.12106185804651452 +242.88576 0.10591030358100334 +247.85138 0.624426461427925 "Theoretical m/z 247.851548, Mass diff 0 (0.68 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5]+, Rule of HR False" +249.84834 1.0 +251.84531 0.6362565602567671 +253.84238 0.2065958379626832 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C6Cl6 +INCHIKEY: CKAPSXZOOQJIBF-UHFFFAOYSA-N +SMILES: ClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Hexachlorobenzene +RETENTION_TIME: None +RETENTION_INDEX: 1744.5 +PRECURSOR_MZ: 281.81253 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 280.805254 +NUM PEAKS: 13 +141.9371 0.2369626242602266 +143.93411 0.14496105624974515 +176.90585 0.10266443391796096 "Theoretical m/z 176.906558, Mass diff 0 (0 ppm), Formula C6Cl3" +178.90289 0.10278381055486786 +211.87474 0.1600980795817937 +213.87176 0.19777157033881917 +246.84361 0.17558165690825692 "Theoretical m/z 246.843723, Mass diff 0 (0.46 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5-H]+, Rule of HR True" +248.84064 0.2867803035784051 +250.83769 0.1798511968576649 +281.81253 0.5143492690729664 "Theoretical m/z 281.812562, Mass diff 0 (0.11 ppm), SMILES ClC=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6Cl6]+, Rule of HR False" +283.80948 1.0 +285.80646 0.7967881436308124 +287.8035 0.34329247999536966 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H8Cl4 +INCHIKEY: ZDYJWDIWLRZXDB-UHFFFAOYSA-N +SMILES: ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,4'-Dichlorodiphenyldichloroethylene +RETENTION_TIME: None +RETENTION_INDEX: 2107.7 +PRECURSOR_MZ: 315.93729 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 314.930014 +NUM PEAKS: 8 +176.0619 0.256180944368024 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +210.02303 0.11865352352312271 +245.99974 1.0 +247.00301 0.15529878980233494 +247.99667 0.6509146315878063 +249.99373 0.10951290221335282 +315.93729 0.1631848677457494 "Theoretical m/z 315.93747, Mass diff 0 (0.57 ppm), SMILES ClC(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H8Cl4]+, Rule of HR False" +317.9343 0.2064044831477943 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H10Cl4 +INCHIKEY: JWBOIMRXGHLCPP-UHFFFAOYSA-N +SMILES: ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,4'-Dichlorodiphenyldichloroethane +RETENTION_TIME: None +RETENTION_INDEX: 2185.6 +PRECURSOR_MZ: 301.05832 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 300.051044 +NUM PEAKS: 9 +165.06973 0.584350598804732 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +176.0619 0.1298604133102326 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +199.03073 0.2838833840803587 "Theoretical m/z 199.030908, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True" +200.0386 0.19955104110719868 +201.02777 0.12001706628696929 "Theoretical m/z 201.023781, Mass diff -0.005 (0 ppm), Formula C10H11Cl2" +212.03862 0.12325646716197533 +235.00748 1.0 "Theoretical m/z 235.007587, Mass diff 0 (0.46 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True" +236.01079 0.11034039904287411 +237.00444 0.6310846305365071 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H9Cl5 +INCHIKEY: CVUGPAFCQJIYDT-UHFFFAOYSA-N +SMILES: ClC1=CC=C(C=C1)C(C1=CC=CC=C1Cl)C(Cl)(Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,4'-Dichlorodiphenyltrichloroethane +RETENTION_TIME: None +RETENTION_INDEX: 2336.2 +PRECURSOR_MZ: 321.92813 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 320.920854 +NUM PEAKS: 11 +165.06979 0.5551509838832829 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +176.06195 0.14979188815851882 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +199.03081 0.17841016698884507 "Theoretical m/z 199.030908, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True" +200.03867 0.15635927820898882 +212.0387 0.18236225921782026 +235.00755 1.0 "Theoretical m/z 235.007587, Mass diff 0 (0.16 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True" +236.01086 0.13846487141545197 +237.00452 0.6377077382407667 +239.00159 0.1082383923418258 +245.9997 0.16072943195798148 +247.99672 0.10828610184921679 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl4O2 +INCHIKEY: QIKHBBZEUNSCAF-UHFFFAOYSA-N +SMILES: ClC1=CC2=C(OC3=C(Cl)C(Cl)=CC=C3O2)C(Cl)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 1,2,7,9-Tetrachlorodibenzo-p-dioxin +RETENTION_TIME: None +RETENTION_INDEX: 2339.3 +PRECURSOR_MZ: 319.89587 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 318.888594 +NUM PEAKS: 11 +121.0647 0.11712516374895796 +193.96837 0.2691090071851058 +195.96542 0.19488607042197612 +256.93222 0.26022686673812073 "Theoretical m/z 256.932773, Mass diff 0 (0 ppm), Formula C11H4Cl3O" +258.92932 0.2220386249057203 +260.9263 0.15915902504862847 "Theoretical m/z 260.927687, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O2" +284.92712 0.11099202095986661 "Theoretical m/z 284.927143, Mass diff 0 (0.08 ppm), SMILES *C=1C(Cl)=CC=C2OC=3C=C(Cl)C=C(Cl)C3OC12, Annotation [C12H5Cl3O2-H]+, Rule of HR True" +286.92426 0.10528561787940137 +319.89587 0.34044400778055656 "Theoretical m/z 319.895997, Mass diff 0 (0.4 ppm), SMILES ClC=1C=C(Cl)C=2OC3=C(Cl)C(Cl)=CC=C3OC2C1, Annotation [C12H4Cl4O2]+, Rule of HR False" +321.89291 1.0 +323.88989 0.38846711126989797 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H7Cl3 +INCHIKEY: BZTYNSQSZHARAZ-UHFFFAOYSA-N +SMILES: C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,4,4'-Trichlorobiphenyl +RETENTION_TIME: None +RETENTION_INDEX: 1905.2 +PRECURSOR_MZ: 255.96072 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 254.95344400000002 +NUM PEAKS: 9 +150.04633 0.19675424064870714 +151.05411 0.10741867997880139 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +186.02295 0.6615747380748548 +188.01996 0.21788215870051034 +255.96072 1.0 "Theoretical m/z 255.960786, Mass diff 0 (0.26 ppm), SMILES ClC=1C=CC(=CC1)C2=CC=C(Cl)C=C2Cl, Annotation [C12H7Cl3]+, Rule of HR False" +256.96405 0.12984992347004956 +257.9577 0.9656694610290221 +258.96109 0.11713529679908387 +259.95474 0.3100617428074818 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H5Cl5 +INCHIKEY: LAHWLEDBADHJGA-UHFFFAOYSA-N +SMILES: C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,2',4,5,5'-Pentachlorobiphenyl +RETENTION_TIME: None +RETENTION_INDEX: 2135.0 +PRECURSOR_MZ: 323.88284 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 322.875564 +NUM PEAKS: 14 +126.97234 0.1139760053801036 +127.97086 0.1285862154467484 +184.00738 0.2651781445777974 +253.94518 0.8670228279793929 +255.94218 0.825204831033351 +257.93924 0.26642082185720606 +288.91412 0.2570604940561985 "Theoretical m/z 288.91399, Mass diff 0 (0.45 ppm), SMILES *C1=CC(Cl)=C(C=C1Cl)C2=CC(Cl)=CC=C2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True" +290.91113 0.35259211821957104 +292.9082 0.15617864584076604 +323.88284 0.5617695117948425 "Theoretical m/z 323.882844, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5]+, Rule of HR False" +325.87982 1.0 +326.88315 0.10120138105975197 +327.8768 0.6270619122201133 +329.87387 0.20061377955846046 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H5Cl5 +INCHIKEY: SXZSFWHOSHAKMN-UHFFFAOYSA-N +SMILES: C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,3',4,4',5-Pentachlorobiphenyl +RETENTION_TIME: None +RETENTION_INDEX: 2262.5 +PRECURSOR_MZ: 323.88257 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 322.875294 +NUM PEAKS: 9 +184.00722 0.1787996380990768 +253.94498 0.47230986265774205 +255.94197 0.4243421250101838 +257.93903 0.1311869406937006 +323.88257 0.6252434469776557 "Theoretical m/z 323.882844, Mass diff 0 (0.85 ppm), SMILES ClC=1C=CC(=CC1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False" +325.87955 1.0 +326.88287 0.12558926817973268 +327.87649 0.5884716975468778 +329.87357 0.1991025371655954 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl6 +INCHIKEY: RPUMZMSNLZHIGZ-UHFFFAOYSA-N +SMILES: C1=CC(=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,2',3,4,4',5'-Hexachlorobiphenyl +RETENTION_TIME: None +RETENTION_INDEX: 2356.3 +PRECURSOR_MZ: 357.84372 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 356.83644400000003 +NUM PEAKS: 17 +143.95274 0.14435782636369077 +144.95125 0.1882991243292841 +217.96837 0.31862367315063145 +219.96539 0.2029870242125643 +287.9061 0.6930703722038771 +289.90311 0.8783236590668821 +290.90637 0.11433919108504711 +291.90015 0.3660049117831417 +322.87479 0.14695576433353946 "Theoretical m/z 322.875019, Mass diff 0 (0.71 ppm), SMILES *C=1C=C(Cl)C(=CC1Cl)C=2C=CC(Cl)=C(Cl)C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True" +324.87183 0.23626033538665936 +326.86887 0.14854607954961016 +357.84372 0.5304308720621329 "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=C(Cl)C1Cl)C2=CC(Cl)=C(Cl)C=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False" +359.84067 1.0 +360.84402 0.12931632161480763 +361.83768 0.7826022174954016 +362.8411 0.10219905959239332 +363.83466 0.329890068176227 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl6 +INCHIKEY: MVWHGTYKUMDIHL-UHFFFAOYSA-N +SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,2',4,4',5,5'-Hexachlorobiphenyl +RETENTION_TIME: None +RETENTION_INDEX: 2293.5 +PRECURSOR_MZ: 367.8283 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 366.821024 +NUM PEAKS: 20 +108.98398 0.11944395091132891 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" +143.95279 0.170697498347331 +144.95128 0.20731272018913255 +145.9498 0.1502604254202101 +217.96841 0.365750055622516 +219.96542 0.22967257145692577 +287.90616 0.7727412056400431 +288.90942 0.10509454227071119 +289.90314 0.9974253577848313 +290.90637 0.12727472080698266 +291.90021 0.4722331599831612 +293.89728 0.10716337973611718 +322.87488 0.22668296126271914 "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True" +324.87186 0.3732330847527079 +326.8689 0.23192468311172362 +357.84375 0.5179800783357102 "Theoretical m/z 357.843873, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H4Cl6]+, Rule of HR False" +359.84073 1.0 +360.84415 0.1242162827512577 +361.83774 0.771675974434451 +363.83472 0.3284025373471181 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H3Cl7 +INCHIKEY: WBHQEUPUMONIKF-UHFFFAOYSA-N +SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,2',3,4,4',5,5'-Heptachlorobiphenyl +RETENTION_TIME: None +RETENTION_INDEX: 2504.8 +PRECURSOR_MZ: 391.80481 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 390.797534 +NUM PEAKS: 23 +125.96443 0.10519364740534816 +126.96295 0.1039246591209955 +160.93321 0.14225803382314006 +161.93175 0.23561916699761715 +162.93027 0.11483723441223193 +251.92937 0.3757637716772571 +253.92639 0.3709422367288854 +255.92346 0.10128636318506751 +321.86694 0.6255620987225311 +323.86392 1.0 +324.8671 0.12798475972994441 +325.86096 0.5885220164813344 +327.85797 0.1862573843328038 +356.83578 0.16020175569234843 "Theoretical m/z 356.836048, Mass diff 0 (0.75 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True" +358.83282 0.267397136450887 +360.82986 0.2275734503243315 +391.80481 0.4156872600608949 "Theoretical m/z 391.804902, Mass diff 0 (0.23 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False" +393.80167 0.8739450953137411 +394.80502 0.12031911900979614 +395.79871 0.784703261517077 +396.80212 0.11182765339555202 +397.79572 0.4226051595181361 +399.79269 0.11401968328038126 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H6Cl4 +INCHIKEY: HCWZEPKLWVAEOV-UHFFFAOYSA-N +SMILES: C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,2',5,5'-Tetrachlorobiphenyl +RETENTION_TIME: None +RETENTION_INDEX: 1967.4 +PRECURSOR_MZ: 289.92169 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 288.914414 +NUM PEAKS: 14 +109.99176 0.11956254866316096 +150.04626 0.23743404372439317 +184.00725 0.11146855820268203 +219.98395 1.0 +220.98724 0.1299549538186953 +221.98093 0.6463700995601327 +223.97798 0.10699687266493904 +254.95282 0.4269302843638292 "Theoretical m/z 254.952961, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True" +256.94983 0.41247469795907615 +258.94696 0.12808340158087655 +289.92169 0.6797940185442729 "Theoretical m/z 289.921815, Mass diff 0 (0.43 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False" +291.91867 0.872578333324925 +292.92203 0.11318539732402363 +293.91571 0.41955968983383474 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H6Cl4 +INCHIKEY: CKUBKYSLNCKBOI-UHFFFAOYSA-N +SMILES: C1=CC(=CC(=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,3',4,6-Tetrachlorobiphenyl +RETENTION_TIME: None +RETENTION_INDEX: 1958.0 +PRECURSOR_MZ: 289.92172 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 288.914444 +NUM PEAKS: 10 +149.02322 0.186950241809456 +150.04628 0.17970502020472892 +219.98398 0.6878177968060808 +220.98724 0.10715940930064821 +221.98097 0.4227938932709468 +289.92172 0.8007852565584458 "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H6Cl4]+, Rule of HR False" +290.92511 0.11325929556235725 +291.9187 1.0 +292.92203 0.14498303172651028 +293.91571 0.4723283060392258 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H6Cl4 +INCHIKEY: HDULUCZRGGWTMZ-UHFFFAOYSA-N +SMILES: C1=CC(=C(C(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,3',5',6-Tetrachlorobiphenyl +RETENTION_TIME: None +RETENTION_INDEX: 1964.7 +PRECURSOR_MZ: 289.92172 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 288.914444 +NUM PEAKS: 10 +150.04626 0.18666041219279686 +219.98396 0.7420163556850798 +220.98727 0.10269741878905546 +221.98094 0.48662445791189646 +254.9529 0.1141148796956125 "Theoretical m/z 254.952961, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=C(Cl)C=C(Cl)C2, Annotation [C12H7Cl3-H]+, Rule of HR True" +256.94998 0.11130339958627042 +289.92172 0.7911178382696651 "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False" +291.9187 1.0 +292.92203 0.13254535673106965 +293.91568 0.4014158193858514 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H5Cl5 +INCHIKEY: SUOAMBOBSWRMNQ-UHFFFAOYSA-N +SMILES: ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,2',3,4',5-Pentachlorobiphenyl +RETENTION_TIME: None +RETENTION_INDEX: 2134.2 +PRECURSOR_MZ: 323.88272 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 322.875444 +NUM PEAKS: 19 +108.98399 0.10010905345871565 "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True" +126.97229 0.144272806202161 +127.9708 0.14053400754928005 +184.00729 0.3294525483551339 +186.00435 0.10871169991761895 +217.96838 0.10513255513723739 +253.94508 1.0 +254.94836 0.13549704571376575 +255.94206 0.9678750919777395 +256.9454 0.12237433538074367 +257.93912 0.3051480788358078 +288.914 0.4082757165290239 "Theoretical m/z 288.91399, Mass diff 0 (0.04 ppm), SMILES *C1=C(Cl)C=C(Cl)C=C1C=2C=CC(Cl)=CC2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True" +290.91101 0.5182461418930295 +292.90805 0.24761612065216854 +323.88272 0.611410470123654 "Theoretical m/z 323.882844, Mass diff 0 (0.38 ppm), SMILES ClC=1C=CC(=C(Cl)C1)C2=CC(Cl)=CC(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False" +325.87967 0.971118588277785 +326.883 0.12489663961157653 +327.87665 0.6057319947617469 +329.87372 0.19973815019105043 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H5Cl5 +INCHIKEY: BQENMISTWGTJIJ-UHFFFAOYSA-N +SMILES: ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,3,3',4,5-Pentachlorobiphenyl +RETENTION_TIME: None +RETENTION_INDEX: 2258.7 +PRECURSOR_MZ: 323.88266 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 322.875384 +NUM PEAKS: 8 +184.00726 0.2184289123482352 +253.94501 0.5555143003416603 +255.94203 0.5326602426570348 +257.93909 0.16377894634762327 +323.88266 0.6293139761323833 "Theoretical m/z 323.882844, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=C(C1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False" +325.87961 1.0 +327.87656 0.6337241179947721 +329.87363 0.20111698346967805 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H5Cl5 +INCHIKEY: MXVAYAXIPRGORY-UHFFFAOYSA-N +SMILES: ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 3,3',4,5,5'-Pentachlorobiphenyl +RETENTION_TIME: None +RETENTION_INDEX: 2316.2 +PRECURSOR_MZ: 323.88278 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 322.87550400000003 +NUM PEAKS: 9 +184.00734 0.17586729353059583 +253.9451 0.46088696200599566 +255.94211 0.44144316841605397 +257.93915 0.13953787833547612 +323.88278 0.627164070596918 "Theoretical m/z 323.882844, Mass diff 0 (0.2 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5]+, Rule of HR False" +325.87973 1.0 +326.88306 0.127401931547596 +327.87665 0.6277911537364534 +329.87369 0.20088246943049248 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl6 +INCHIKEY: PITHIPNORFGJPI-UHFFFAOYSA-N +SMILES: ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,3',4,4',5',6-Hexachlorobiphenyl +RETENTION_TIME: None +RETENTION_INDEX: 2305.4 +PRECURSOR_MZ: 357.84381 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 356.83653400000003 +NUM PEAKS: 13 +143.95281 0.12186479809128566 +144.95129 0.15084134008401126 +145.94981 0.11475556872011321 +217.96841 0.2681144200349916 +219.96544 0.16696852719929164 +287.90616 0.5579816661635268 +289.90314 0.7099100408384966 +291.90018 0.3437775651435183 +357.84381 0.523764169746294 "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC(Cl)=C(C(Cl)=C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False" +359.84076 1.0 +360.84412 0.1268884227519468 +361.83771 0.785287662262603 +363.83475 0.3267529677769785 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl6 +INCHIKEY: JHJMZCXLJXRCHK-UHFFFAOYSA-N +SMILES: ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,3,3',4,5,6-Hexachlorobiphenyl +RETENTION_TIME: None +RETENTION_INDEX: 2357.8 +PRECURSOR_MZ: 357.84369 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 356.836414 +NUM PEAKS: 15 +143.95274 0.15132014320375844 +144.95126 0.12949638913900952 +217.96834 0.35604153693235996 +219.96535 0.22503870916652924 +287.90607 0.6502192352411409 +288.90939 0.1014972467115987 +289.90305 0.8121455160810562 +290.9064 0.11906080693812211 +291.90012 0.3805620953764327 +357.84369 0.5513754220069388 "Theoretical m/z 357.843873, Mass diff 0 (0.51 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False" +359.84064 1.0 +360.84399 0.14428620619443422 +361.83758 0.783697090151979 +362.841 0.10949574069734469 +363.8346 0.31273539429709135 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl6 +INCHIKEY: HAZQOLYHFUUJJN-UHFFFAOYSA-N +SMILES: ClC1=CC=C(Cl)C(=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,3,3',4',5',6-Hexachlorobiphenyl +RETENTION_TIME: None +RETENTION_INDEX: 2356.1 +PRECURSOR_MZ: 357.84381 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 356.83653400000003 +NUM PEAKS: 14 +143.95281 0.11765425970710866 +144.95131 0.15066335395025868 +145.9498 0.10964891075316306 +217.9684 0.2721105823389672 +219.96542 0.17258976047659536 +287.90616 0.548282176898278 +289.90314 0.7180832290813438 +291.90018 0.3425441019963851 +357.84381 0.5181126563536642 "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False" +359.84076 1.0 +360.84412 0.12112084102657891 +361.83771 0.7953391578255142 +362.8411 0.10102257339307637 +363.83472 0.3337230947178776 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl6 +INCHIKEY: ZAGRQXMWMRUYRB-UHFFFAOYSA-N +SMILES: ClC1=CC=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,3,3',4',5,6-Hexachlorobiphenyl +RETENTION_TIME: None +RETENTION_INDEX: 2360.8 +PRECURSOR_MZ: 357.84372 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 356.83644400000003 +NUM PEAKS: 11 +143.95276 0.10194138585975374 +144.95126 0.11834447359393176 +217.96837 0.2343739216884521 +219.96538 0.18259496392875968 +287.9061 0.5451058033039716 +289.90308 0.6357453589470978 +291.90015 0.27893575588576824 +357.84372 0.4677077884474014 "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=CC1Cl)C2=C(Cl)C(Cl)=CC(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False" +359.8407 1.0 +361.83765 0.7728497029986188 +363.83469 0.3310555226054107 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H3Cl7 +INCHIKEY: SSTJUBQGYXNFFP-UHFFFAOYSA-N +SMILES: ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 2,3,3',4',5,5',6-Heptachlorobiphenyl +RETENTION_TIME: None +RETENTION_INDEX: 2504.6 +PRECURSOR_MZ: 391.8049 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 390.797624 +NUM PEAKS: 14 +160.93323 0.11466256087968972 +161.93172 0.1511312870266689 +162.93024 0.11911991420769333 +251.92937 0.3115512336518687 +253.92639 0.30397417964981344 +321.86694 0.4805559537785768 +323.86392 0.8262286041228353 +325.86093 0.5315069749300312 +327.858 0.16546971051123657 +391.8049 0.3772814681212785 "Theoretical m/z 391.804902, Mass diff 0 (0 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H3Cl7]+, Rule of HR False" +393.8017 1.0 +395.79868 0.9570116096002315 +397.79565 0.5034961290569777 +399.79269 0.15857337571287303 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C19H24O3 +INCHIKEY: SMKRKQBMYOFFMU-UHFFFAOYSA-N +SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: cis-Prallethrin +RETENTION_TIME: None +RETENTION_INDEX: 2097.0 +PRECURSOR_MZ: 286.00912 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 285.001844 +NUM PEAKS: 10 +77.03854 0.2490465293668955 "Theoretical m/z 77.038575, Mass diff 0 (0.46 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True" +79.05421 0.4322654462242563 "Theoretical m/z 79.054226, Mass diff 0 (0.2 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True" +81.06987 0.8927383676582761 "Theoretical m/z 81.069878, Mass diff 0 (-0.09 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +91.05422 0.17621662852784134 "Theoretical m/z 91.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True" +93.06988 0.1086651411136537 "Theoretical m/z 93.069873, Mass diff 0 (0.07 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True" +95.08552 0.21961098398169338 "Theoretical m/z 95.085524, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True" +103.05421 0.19533943554538521 "Theoretical m/z 103.054229, Mass diff 0 (0.18 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True" +105.06987 0.26085430968726164 "Theoretical m/z 105.069879, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True" +123.11674 1.0 "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12013 0.10585812356979404 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C19H24O3 +INCHIKEY: SMKRKQBMYOFFMU-UHFFFAOYSA-N +SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: trans-Prallethrin +RETENTION_TIME: None +RETENTION_INDEX: 2102.2 +PRECURSOR_MZ: 299.06155 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 298.054274 +NUM PEAKS: 9 +77.03857 0.25578856152512996 "Theoretical m/z 77.038575, Mass diff 0 (0.07 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True" +79.05423 0.49189774696707106 "Theoretical m/z 79.054226, Mass diff 0 (0.06 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True" +81.06989 0.8716031195840555 "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +91.05425 0.18207105719237435 "Theoretical m/z 91.054223, Mass diff 0 (0.29 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True" +95.08554 0.2644887348353553 "Theoretical m/z 95.085524, Mass diff 0 (0.17 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True" +103.05423 0.19050259965337954 "Theoretical m/z 103.054229, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True" +105.0699 0.22903812824956674 "Theoretical m/z 105.069879, Mass diff 0 (0.2 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True" +123.11678 1.0 "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12021 0.12684575389948008 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C22H26O3 +INCHIKEY: VEMKTZHHVJILDY-WOJBJXKFSA-N +SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: cis-Resmethrin +RETENTION_TIME: None +RETENTION_INDEX: 2394.5 +PRECURSOR_MZ: 338.18805 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 337.180774 +NUM PEAKS: 15 +71.08552 0.11941837275072957 "Theoretical m/z 71.085524, Mass diff 0 (0.05 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True" +79.05422 0.13118162048878323 "Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +81.06989 0.5417009385809738 "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +83.0855 0.13361539588286328 "Theoretical m/z 83.085529, Mass diff 0 (0.35 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True" +85.10119 0.1362745208504693 "Theoretical m/z 85.101179, Mass diff 0 (0.13 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True" +91.05424 0.20537233383285822 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" +95.08553 0.15193631621052156 "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" +115.05422 0.270211039875607 "Theoretical m/z 115.054223, Mass diff 0 (0.03 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True" +123.11678 0.47303128978828407 "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +128.06203 1.0 "Theoretical m/z 128.062054, Mass diff 0 (0.19 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False" +129.06982 0.1748938040134759 "Theoretical m/z 129.069879, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-3H]+, Rule of HR True" +141.06978 0.21640882919629076 "Theoretical m/z 141.069879, Mass diff 0 (0.7 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True" +143.08548 0.7566393618100078 "Theoretical m/z 143.085529, Mass diff 0 (0.34 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True" +171.08034 0.22246509898480016 "Theoretical m/z 171.080448, Mass diff 0 (0.63 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True" +172.08814 0.12959853973476354 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C22H26O3 +INCHIKEY: VEMKTZHHVJILDY-VQTJNVASSA-N +SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: trans-Resmethrin +RETENTION_TIME: None +RETENTION_INDEX: 2407.6 +PRECURSOR_MZ: 326.96612 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 325.958844 +NUM PEAKS: 12 +79.05426 0.14477662959164891 "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +81.06992 0.5882551953231137 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +91.05428 0.2173998404810111 "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" +95.08557 0.12247026548517438 "Theoretical m/z 95.085527, Mass diff 0 (0.45 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" +115.05426 0.2763622658708247 "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True" +123.11682 0.5740352168844715 "Theoretical m/z 123.116825, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +128.06206 1.0 "Theoretical m/z 128.062054, Mass diff 0 (0.05 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False" +129.06545 0.1784929837939225 +141.06987 0.21189205297432795 "Theoretical m/z 141.069879, Mass diff 0 (0.06 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True" +143.08553 0.6698412698412698 "Theoretical m/z 143.085529, Mass diff 0 (0.01 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True" +171.08035 0.19726012989403383 "Theoretical m/z 171.080448, Mass diff 0 (0.57 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True" +172.08826 0.1101943151639452 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C19H25NO4 +INCHIKEY: CXBMCYHAMVGWJQ-HUUCEWRRSA-N +SMILES: CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: cis-Tetramethrin +RETENTION_TIME: None +RETENTION_INDEX: 2448.8 +PRECURSOR_MZ: 327.03519 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 326.027914 +NUM PEAKS: 3 +135.04404 0.11607213506261824 "Theoretical m/z 135.044061, Mass diff 0 (0.16 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True" +164.07051 1.0 "Theoretical m/z 164.070606, Mass diff 0 (0.58 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True" +165.07387 0.10446204421042031 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C19H25NO4 +INCHIKEY: CXBMCYHAMVGWJQ-CABCVRRESA-N +SMILES: CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: trans-Tetramethrin +RETENTION_TIME: None +RETENTION_INDEX: 2468.0 +PRECURSOR_MZ: 327.03525 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 326.02797400000003 +NUM PEAKS: 7 +79.05426 0.15483202084206685 "Theoretical m/z 79.054223, Mass diff 0 (0.46 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True" +81.06992 0.19882971728029697 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +107.04917 0.18171135304251004 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +123.11681 0.17848686661427257 "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +135.04407 0.1242956593195492 "Theoretical m/z 135.044061, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True" +164.07054 1.0 "Theoretical m/z 164.070606, Mass diff 0 (0.4 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True" +165.07394 0.1358851419432427 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C23H22ClF3O2 +INCHIKEY: OMFRMAHOUUJSGP-IRHGGOMRSA-N +SMILES: CC1=C(C=CC=C1COC(=O)[C@@H]1[C@H](\C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Bifenthrin +RETENTION_TIME: None +RETENTION_INDEX: 2464.2 +PRECURSOR_MZ: 355.06982 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 354.062544 +NUM PEAKS: 6 +165.06984 0.621564578609167 "Theoretical m/z 165.069879, Mass diff 0 (0.24 ppm), SMILES *C1=C(C=CC=C1C*)C=2C=CC=CC2, Annotation [C13H12-3H]+, Rule of HR True" +166.07752 0.7657504519268457 "Theoretical m/z 166.077704, Mass diff 0 (1.11 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C13H12-2H]+, Rule of HR False" +167.08099 0.1262454620172233 +179.08542 0.10610962100334094 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" +181.10103 1.0 "Theoretical m/z 181.101169, Mass diff 0 (0.77 ppm), SMILES *CC1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C14H14-H]+, Rule of HR True" +182.10442 0.13922533078281138 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C22H23NO3 +INCHIKEY: XQUXKZZNEFRCAW-UHFFFAOYSA-N +SMILES: CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Fenpropathrin +RETENTION_TIME: None +RETENTION_INDEX: 2481.2 +PRECURSOR_MZ: 349.16678 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 348.159504 +NUM PEAKS: 11 +97.1012 0.3281252992326541 "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C1C(C)(C)C1(C)C, Annotation [C7H14-H]+, Rule of HR True" +125.09609 0.17618566686926293 "Theoretical m/z 125.096088, Mass diff 0 (0.02 ppm), SMILES *C(=O)C1C(C)(C)C1(C)C, Annotation [C8H14O-H]+, Rule of HR True" +141.06982 0.11818114927513881 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +152.06195 0.18774978052072278 +153.06973 0.1101055214031353 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +180.08066 0.17173207703495844 "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.06464 1.0 "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06801 0.1425798869291145 +209.08347 0.16276643675519417 +210.06744 0.129631365529003 "Theoretical m/z 210.067532, Mass diff 0 (0.44 ppm), SMILES *OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C14H14O2-4H]+, Rule of HR False" +265.0733 0.25570973701796457 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C23H26O3 +INCHIKEY: SBNFWQZLDJGRLK-SFTDATJTSA-N +SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: cis-Phenothrin +RETENTION_TIME: None +RETENTION_INDEX: 2517.1 +PRECURSOR_MZ: 344.97644 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 343.96916400000003 +NUM PEAKS: 16 +79.05424 0.18103173233329672 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +81.06992 0.7301574848451564 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +89.03856 0.10629573258435193 "Theoretical m/z 89.038575, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True" +91.05427 0.11011386400129712 "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True" +95.08556 0.14984335200556506 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" +115.05421 0.12745759520484537 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +123.1168 0.8356111363909766 "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12017 0.10623296878023777 +153.06979 0.2483772941477983 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07768 0.10013441914714451 +155.08546 0.15347842232717726 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +165.06982 0.2071205535767523 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +168.05693 0.23700135465210545 +181.06467 0.11844575899745284 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" +183.08037 1.0 "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" +184.08824 0.26381718995988346 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C23H26O3 +INCHIKEY: SBNFWQZLDJGRLK-UHFFFAOYSA-N +SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: trans-Phenothrin +RETENTION_TIME: None +RETENTION_INDEX: 2532.4 +PRECURSOR_MZ: 344.97592 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 343.968644 +NUM PEAKS: 15 +79.05424 0.2212694825617967 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +81.0699 0.7819770286326678 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +91.05425 0.11592502853947767 "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True" +95.08554 0.1661335414579596 "Theoretical m/z 95.085527, Mass diff 0 (0.14 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" +115.05424 0.10376954080562868 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +123.1168 1.0 "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12022 0.1092339771218228 +153.06978 0.24717983365561588 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07761 0.10073270740628568 +155.08539 0.15112876546373738 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +165.06981 0.20661999394264147 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +168.0569 0.24452042028749155 +181.06467 0.14259837383221116 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" +183.08034 0.9423153088087971 "Theoretical m/z 183.080448, Mass diff 0 (0.59 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" +184.08366 0.260331290916292 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C24H25NO3 +INCHIKEY: FJDPATXIBIBRIM-UHFFFAOYSA-N +SMILES: CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: cis-Cyphenothrin +RETENTION_TIME: None +RETENTION_INDEX: 2652.8 +PRECURSOR_MZ: 375.18237 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 374.175094 +NUM PEAKS: 14 +77.03858 0.11206461383139828 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +79.05424 0.25956270432987727 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +81.0699 0.9871316776391426 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +91.05426 0.1196312613810255 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.06992 0.10701137243604822 "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True" +95.08556 0.229211541053622 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" +121.10117 0.26194132214149607 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" +123.11679 1.0 "Theoretical m/z 123.116825, Mass diff 0 (0.28 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12021 0.10449796628177106 +152.06197 0.2242058720145043 +153.06972 0.1266376122905825 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +180.08072 0.11234476215143338 "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.06468 0.6705297181866475 "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +209.08353 0.10903319757592415 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C24H25NO3 +INCHIKEY: FJDPATXIBIBRIM-QFMSAKRMSA-N +SMILES: CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: trans-Cyphenothrin +RETENTION_TIME: None +RETENTION_INDEX: 2656.7 +PRECURSOR_MZ: 365.31995 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 364.312674 +NUM PEAKS: 14 +77.03859 0.11065027172558209 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +79.05425 0.24311649299496435 "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +81.06992 0.9506375579598145 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +91.05428 0.11884878097422347 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.06995 0.10080333549384254 "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True" +95.08556 0.22104190556912798 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" +121.10118 0.2527234880590318 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" +123.11681 1.0 "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12022 0.101638455402104 +152.06198 0.22234132721743033 +153.06979 0.10410018946003889 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +180.08069 0.10850638181183626 "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.06468 0.646750511043526 "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +209.08356 0.10535286932243107 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C26H23F2NO4 +INCHIKEY: GBIHOLCMZGAKNG-UHFFFAOYSA-N +SMILES: CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Flucythrinate_isomer1 +RETENTION_TIME: None +RETENTION_INDEX: 2833.7 +PRECURSOR_MZ: 451.1593 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 450.152024 +NUM PEAKS: 8 +107.0492 0.28126786850934826 "Theoretical m/z 107.049141, Mass diff 0 (0.55 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +152.06204 0.11462277891057385 +157.04596 1.0 "Theoretical m/z 157.045948, Mass diff 0 (0.08 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True" +181.06477 0.45840211023723987 "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +184.03307 0.19032996731074214 +199.0929 0.4239705041481913 "Theoretical m/z 199.092899, Mass diff 0 (0.01 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True" +225.04298 0.32955195218521754 +225.07846 0.32934562147349794 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C26H23F2NO4 +INCHIKEY: GBIHOLCMZGAKNG-UHFFFAOYSA-N +SMILES: CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Flucythrinate_isomer2 +RETENTION_TIME: None +RETENTION_INDEX: 2862.3 +PRECURSOR_MZ: 451.15881 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 450.151534 +NUM PEAKS: 7 +107.04916 0.2662992801291935 "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +157.04588 1.0 "Theoretical m/z 157.045948, Mass diff 0 (0.43 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True" +181.06467 0.33440143061777505 "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +184.03294 0.1652637245330876 +199.0928 0.3905677764294773 "Theoretical m/z 199.092899, Mass diff 0 (0.5 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True" +225.04286 0.23083127286661861 +225.07837 0.2601808344662099 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C25H22ClNO3 +INCHIKEY: NYPJDWWKZLNGGM-RPWUZVMVSA-N +SMILES: CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: cis-Fenvalerate +RETENTION_TIME: None +RETENTION_INDEX: 2945.0 +PRECURSOR_MZ: 419.1279 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 418.120624 +NUM PEAKS: 13 +115.05422 0.13834418866958106 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +125.01525 1.0 "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True" +126.01859 0.1006623852114002 +127.01228 0.32405119542549976 +141.06985 0.11812908078993653 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +152.00226 0.2683253513372186 +152.06195 0.11785334721816951 +167.06209 0.18376884067864369 "Theoretical m/z 167.062198, Mass diff 0 (0.65 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True" +169.06471 0.14544544356965217 "Theoretical m/z 169.064792, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" +181.06465 0.42773326480149415 "Theoretical m/z 181.064798, Mass diff 0 (0.82 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +209.08351 0.10335101062154273 +225.04283 0.5379544138341512 "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl" +225.07832 0.5269313173550636 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C25H22ClNO3 +INCHIKEY: NYPJDWWKZLNGGM-UHFFFAOYSA-N +SMILES: CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: trans-Fenvalerate +RETENTION_TIME: None +RETENTION_INDEX: 2965.3 +PRECURSOR_MZ: 419.12869 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 418.121414 +NUM PEAKS: 8 +125.01526 1.0 "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True" +127.01229 0.2448858925616286 +141.06985 0.12025130391985228 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +167.06207 0.1791068933510823 "Theoretical m/z 167.062198, Mass diff 0 (0.77 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True" +169.03462 0.11994080748890966 +181.06467 0.3667458322460453 "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +225.04283 0.49084531001747367 "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl" +225.07834 0.28912502766391074 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C22H19Br2NO3 +INCHIKEY: OWZREIFADZCYQD-NSHGMRRFSA-N +SMILES: CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Deltamethrin +RETENTION_TIME: None +RETENTION_INDEX: 3045.5 +PRECURSOR_MZ: 489.12466 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 488.117384 +NUM PEAKS: 15 +77.03859 0.17871327345759805 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +91.05428 0.34011824705510674 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.0621 0.11608069684524078 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.06994 0.2044274946969355 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +147.06555 0.10369183553730198 "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO" +171.98817 0.5830888658211851 +180.08067 0.19115855034526336 "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.0647 1.0 "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06799 0.10088233966692242 +191.00095 0.10227016292819426 +207.03229 0.4587263618720946 +229.00143 0.11325991785891591 +252.90463 0.28197635058897863 +254.90257 0.10021663582614974 "Theoretical m/z 254.902014, Mass diff -0.001 (0 ppm), Formula C6H9Br2O" +266.99918 0.15253644446450332 "Theoretical m/z 267.002067, Mass diff 0.002 (0 ppm), Formula C12H12BrO2" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H11Cl3NO4P +INCHIKEY: OTMOUPHCTWPNSL-UHFFFAOYSA-N +SMILES: CCOP(=O)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Chlorpyrifos oxon +RETENTION_TIME: None +RETENTION_INDEX: 1968.1 +PRECURSOR_MZ: 307.92197 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 306.914694 +NUM PEAKS: 19 +97.97922 0.13879261662477438 "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN" +98.98415 0.24827355840742915 "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P" +106.94496 0.15296032598465303 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" +108.94201 0.11051071667164945 +109.0049 0.43091834512591676 "Theoretical m/z 109.004909, Mass diff 0 (0.08 ppm), SMILES *OP(*)(=O)OCC, Annotation [C2H7O3P-H]+, Rule of HR True" +168.92459 0.2433996596944632 "Theoretical m/z 168.922426, Mass diff -0.003 (0 ppm), Formula H4Cl2O4P" +170.9216 0.24906342158393405 +196.91951 0.5189364160142913 "Theoretical m/z 196.919648, Mass diff 0 (0.7 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H2Cl3NO]+, Rule of HR False" +198.91653 0.4678573669505007 +200.91356 0.15024009625996096 +241.91696 1.0 "Theoretical m/z 241.917675, Mass diff 0 (0 ppm), Formula C5H3Cl2NO4P" +243.91408 0.6419760605020429 "Theoretical m/z 243.912372, Mass diff -0.002 (0 ppm), Formula C9HCl3NO" +245.9111 0.10030524151727549 +269.94836 0.7031406288639627 "Theoretical m/z 269.948413, Mass diff 0 (0.2 ppm), SMILES *OP(=O)(OC1=NC(Cl)=C(Cl)C=C1*)OCC, Annotation [C7H8Cl2NO4P-H]+, Rule of HR True" +271.94546 0.4550128629587389 "Theoretical m/z 271.941302, Mass diff -0.005 (0 ppm), Formula C4H10Cl3NO4P" +277.89368 0.13607976879892814 "Theoretical m/z 277.893812, Mass diff 0 (0.48 ppm), SMILES *OP(=O)(O*)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO4P+H]+, Rule of HR True" +279.89072 0.13491527425599686 "Theoretical m/z 279.888873, Mass diff -0.002 (0 ppm), Formula C8H2Cl3NO2P" +297.97955 0.3228122820032997 "Theoretical m/z 297.979725, Mass diff 0 (0.59 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(=O)(OCC)OCC, Annotation [C9H12Cl2NO4P-H]+, Rule of HR True" +299.97653 0.20004023134870982 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C23H19ClF3NO3 +INCHIKEY: ZXQYGBMAQZUVMI-GCMPRSNUSA-N +SMILES: CC1(C)[C@@H](\C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: lambda-Cyhalothrin +RETENTION_TIME: None +RETENTION_INDEX: 2585.3 +PRECURSOR_MZ: 449.1003 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 448.093024 +NUM PEAKS: 8 +141.05103 0.4631929584399054 "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2" +152.062 0.12213888588685952 "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN" +161.05722 0.14425399570109393 "Theoretical m/z 161.05726, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True" +180.08073 0.15807774055261356 "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.0647 1.0 "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06804 0.1305368829328626 +197.03386 0.2771608007012741 "Theoretical m/z 197.033939, Mass diff 0 (0.4 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True" +209.08357 0.1316406690923064 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H14ClF7O2 +INCHIKEY: ZFHGXWPMULPQSE-WTKPLQERSA-N +SMILES: CC1=C(F)C(F)=C(COC(=O)C2C(\C=C(/Cl)C(F)(F)F)C2(C)C)C(F)=C1F +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Tefluthrin +RETENTION_TIME: None +RETENTION_INDEX: 1811.8 +PRECURSOR_MZ: 383.08758 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 382.080304 +NUM PEAKS: 5 +127.03537 0.168334265377461 "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2" +141.051 0.2939479080255476 "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2" +161.05719 0.1010266564620506 "Theoretical m/z 161.05726, Mass diff 0 (0.43 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True" +177.03206 1.0 "Theoretical m/z 177.032184, Mass diff 0 (0.7 ppm), SMILES *CC1=C(F)C(F)=C(C(F)=C1F)C, Annotation [C8H6F4-H]+, Rule of HR True" +197.03381 0.1809211974993059 "Theoretical m/z 197.033939, Mass diff 0 (0.65 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H12Cl2F4O2 +INCHIKEY: DDVNRFNDOPPVQJ-HQJQHLMTSA-N +SMILES: CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=C(F)C(F)=CC(F)=C1F +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Transfluthrin +RETENTION_TIME: None +RETENTION_INDEX: 1902.5 +PRECURSOR_MZ: 338.04614 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 337.038864 +NUM PEAKS: 6 +91.05428 0.47580434751839906 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +127.03094 0.44154265093458106 "Theoretical m/z 127.030908, Mass diff 0 (0.25 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +129.02795 0.14968665704040918 "Theoretical m/z 129.028259, Mass diff 0 (0 ppm), Formula C4H8ClF2" +143.01034 0.17482552964667433 "Theoretical m/z 143.010309, Mass diff 0 (0.22 ppm), SMILES *C1=C(F)C=C(F)C(F)=C1C*, Annotation [C7H5F3-3H]+, Rule of HR True" +163.01645 1.0 "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *CC=1C(F)=C(F)C=C(F)C1F, Annotation [C7H4F4-H]+, Rule of HR True" +165.00458 0.14328053134377622 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C21H20Cl2O3 +INCHIKEY: RLLPVAHGXHCWKJ-HKUYNNGSSA-N +SMILES: CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: cis-Permethrin +RETENTION_TIME: None +RETENTION_INDEX: 2686.3 +PRECURSOR_MZ: 375.05478 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 374.047504 +NUM PEAKS: 9 +91.05429 0.15175561626672698 "Theoretical m/z 91.054226, Mass diff 0 (0.71 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True" +127.03095 0.19163763551255503 "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +153.06985 0.14876642246854715 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +155.08548 0.12241669131849583 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +163.00758 0.10724868185219344 "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +165.06987 0.14995319052673708 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +168.05693 0.15806323629213287 +183.08038 1.0 "Theoretical m/z 183.080448, Mass diff 0 (0.37 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" +184.08372 0.1565472358048967 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C21H20Cl2O3 +INCHIKEY: RLLPVAHGXHCWKJ-MJGOQNOKSA-N +SMILES: CC1([C@@H]([C@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: trans-Permethrin +RETENTION_TIME: None +RETENTION_INDEX: 2701.9 +PRECURSOR_MZ: 375.05478 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 374.047504 +NUM PEAKS: 10 +91.05429 0.19547604416885464 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +127.03095 0.24765841759305812 "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +129.02797 0.11401085600432005 +153.06985 0.16680399605236207 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +155.08548 0.12323892519970951 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +163.00758 0.14838509952889037 "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +165.06987 0.16623745414595087 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +168.05696 0.18142608420386197 +183.0804 1.0 "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" +184.08377 0.15932582909707094 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C19H26O3 +INCHIKEY: ZCVAOQKBXKSDMS-UHFFFAOYSA-N +SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: cis-Allethrin +RETENTION_TIME: None +RETENTION_INDEX: 2071.8 +PRECURSOR_MZ: 285.00964 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 284.002364 +NUM PEAKS: 11 +77.03857 0.168145974255276 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +79.05422 0.6805053505601087 "Theoretical m/z 79.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True" +81.06988 1.0 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +91.05424 0.26549395750569654 "Theoretical m/z 91.054229, Mass diff 0 (0.12 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True" +93.0699 0.25041456402180784 "Theoretical m/z 93.069879, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True" +95.08552 0.24526681221144556 "Theoretical m/z 95.085529, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True" +105.06988 0.15652625174474785 "Theoretical m/z 105.069877, Mass diff 0 (0.03 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True" +108.05694 0.11944812283024946 "Theoretical m/z 108.056967, Mass diff 0 (0.25 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False" +121.06475 0.10535294608878232 "Theoretical m/z 121.06479, Mass diff 0 (0.33 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True" +123.11676 0.963381172231965 "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +136.08823 0.19858511387089461 "Theoretical m/z 136.088273, Mass diff 0 (0.31 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C19H26O3 +INCHIKEY: ZCVAOQKBXKSDMS-UHFFFAOYSA-N +SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: trans-Allethrin +RETENTION_TIME: None +RETENTION_INDEX: 2075.1 +PRECURSOR_MZ: 301.05789 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 300.050614 +NUM PEAKS: 13 +77.03854 0.18083572381843563 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +79.05421 0.7096404301339183 "Theoretical m/z 79.054223, Mass diff 0 (0.17 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True" +81.06986 0.9422371872555185 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +91.05421 0.4500184080136219 "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True" +93.06988 0.2500076700056758 "Theoretical m/z 93.069879, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True" +95.0855 0.24281703968460935 "Theoretical m/z 95.085529, Mass diff 0 (0.3 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True" +105.06985 0.1285608001349921 "Theoretical m/z 105.069877, Mass diff 0 (0.25 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True" +107.08549 0.13308610348371658 "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True" +108.05691 0.12214867539001979 "Theoretical m/z 108.056967, Mass diff 0 (0.53 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False" +121.06473 0.1156138305542346 "Theoretical m/z 121.06479, Mass diff 0 (0.5 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True" +123.11674 1.0 "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12011 0.10184233536332817 +136.08816 0.2136441730966881 "Theoretical m/z 136.088273, Mass diff 0 (0.83 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C22H19Cl2NO3 +INCHIKEY: KAATUXNTWXVJKI-NSHGMRRFSA-N +SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: cis-Cypermethrin_isomer1 +RETENTION_TIME: None +RETENTION_INDEX: 2809.3 +PRECURSOR_MZ: 415.03662 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 414.02934400000004 +NUM PEAKS: 10 +77.03856 0.12844251489996283 "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +79.05423 0.2176794230367931 "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +93.06992 0.12353608819352901 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.07774 0.18497330476340743 "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10" +127.03088 0.26016531197035786 "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +163.00751 0.1320587142515409 "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +181.06467 1.0 "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06804 0.11046331122726834 +209.08348 0.17916600925299145 "Theoretical m/z 209.083512, Mass diff 0 (0.15 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False" +285.00958 0.1042717468202385 "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C22H19Cl2NO3 +INCHIKEY: KAATUXNTWXVJKI-UHFFFAOYSA-N +SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: trans-Cypermethrin_isomer1 +RETENTION_TIME: None +RETENTION_INDEX: 2817.3 +PRECURSOR_MZ: 402.05316 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 401.045884 +NUM PEAKS: 13 +77.03857 0.10345761313158014 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +91.05425 0.6526462377584507 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +127.03088 0.8703475665185968 "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +129.02791 0.28804631641383044 +152.06195 0.22009967312887233 +153.06969 0.12444312635793356 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +163.00752 0.4781473434467819 "Theoretical m/z 163.007587, Mass diff 0 (0.41 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +165.00453 0.2950414874892816 +180.08063 0.16545352563069365 "Theoretical m/z 180.08078, Mass diff 0 (-0.83 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.06464 1.0 "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06812 0.1477689594924794 +209.08368 0.20075818628430697 +227.02203 0.12793748831451837 "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C22H19Cl2NO3 +INCHIKEY: KAATUXNTWXVJKI-NSHGMRRFSA-N +SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: cis-Cypermethrin_isomer2 +RETENTION_TIME: None +RETENTION_INDEX: 2831.8 +PRECURSOR_MZ: 415.03766 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 414.030384 +NUM PEAKS: 11 +77.03857 0.1779667495868692 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +91.05426 0.24018042495133585 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +127.03088 0.6830566386149386 "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +129.02792 0.23427015519603864 +153.06978 0.17265632810524398 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +163.00751 0.39861093958586946 "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +165.00459 0.2778120828261087 +180.08069 0.1329369630034756 "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.06468 1.0 "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +207.03229 0.24093317572613987 "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O" +209.08345 0.15510782566762524 "Theoretical m/z 209.083512, Mass diff 0 (0.3 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C22H19Cl2NO3 +INCHIKEY: KAATUXNTWXVJKI-UHFFFAOYSA-N +SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: trans-Cypermethrin_isomer2 +RETENTION_TIME: None +RETENTION_INDEX: 2841.7 +PRECURSOR_MZ: 415.03699 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 414.029714 +NUM PEAKS: 32 +77.03857 0.1638127395021036 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +79.05423 0.11922180239569097 "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +91.05426 0.755821743441327 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +95.08554 0.12224991290832596 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +105.06989 0.12653750301471178 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.04913 0.3217836374842565 "Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +109.10128 0.15277219497816008 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" +115.05424 0.20360693517699707 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.04948 0.16113299568561246 "Theoretical m/z 116.049472, Mass diff 0 (0.06 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" +127.03089 1.0 "Theoretical m/z 127.030908, Mass diff 0 (0.14 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +128.062 0.11873944850872256 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.02788 0.3515287938473082 +133.06482 0.10603746281855454 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +141.06982 0.32775946619503177 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +152.06195 0.23750569445561004 +153.06984 0.19398665487579386 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +155.08553 0.10367928826004234 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +157.04588 0.40600798563657314 +163.00749 0.5632821502264383 "Theoretical m/z 163.007587, Mass diff 0 (0.6 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +165.00453 0.31369081115845326 +168.0571 0.13203097783851864 "Theoretical m/z 168.056967, Mass diff 0 (0.79 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False" +169.03462 0.2486266312940483 +169.06461 0.2514135648631991 "Theoretical m/z 169.064792, Mass diff 0 (1.08 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" +180.08069 0.17898008950344346 "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.06468 0.9590267170458504 "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06798 0.15290618216898463 +197.05962 0.15931076989039847 "Theoretical m/z 197.059701, Mass diff 0 (0.41 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" +199.0928 0.16102580593295282 "Theoretical m/z 199.088968, Mass diff -0.004 (0 ppm), Formula C11H16ClO" +206.05988 0.1633571830533001 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" +209.08369 0.5056140632955489 "Theoretical m/z 209.083512, Mass diff 0 (0.85 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False" +225.04286 0.3618994024171289 "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2" +225.07803 0.1171851970951577 "Theoretical m/z 225.078431, Mass diff 0 (1.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C22H18Cl2FNO3 +INCHIKEY: QQODLKZGRKWIFG-QSFXBCCZSA-N +SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: cis-Cyfluthrin_isomer1 +RETENTION_TIME: None +RETENTION_INDEX: 2764.2 +PRECURSOR_MZ: 401.0545 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 400.047224 +NUM PEAKS: 10 +91.05431 0.547629697062182 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +127.03095 0.5992138455790653 "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +129.02802 0.20487899852135613 +163.00761 0.36812443761543684 "Theoretical m/z 163.007587, Mass diff 0 (0.14 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +165.00465 0.1845884265861218 +199.05534 0.4482869305774078 "Theoretical m/z 199.055368, Mass diff 0 (0.14 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True" +206.06009 1.0 "Theoretical m/z 206.060037, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True" +207.03238 0.17336967675056172 "Theoretical m/z 207.032629, Mass diff 0 (1.2 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False" +227.0222 0.19764364156830966 "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO" +227.0398 0.12344834481343303 "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C22H18Cl2FNO3 +INCHIKEY: QQODLKZGRKWIFG-ZAAXVRCTSA-N +SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: trans-Cyfluthrin_isomer1 +RETENTION_TIME: None +RETENTION_INDEX: 2779.2 +PRECURSOR_MZ: 401.05386 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 400.046584 +NUM PEAKS: 14 +91.05428 0.6327636337242813 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +127.03091 0.8218831254776553 "Theoretical m/z 127.030908, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +128.06203 0.1034852295093866 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.02795 0.2641225871734332 +163.00754 0.44051883509736695 "Theoretical m/z 163.007587, Mass diff 0 (0.29 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +165.00456 0.27428410405734854 +170.05249 0.10751141035876986 "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N" +199.05527 0.6655366604473629 "Theoretical m/z 199.055368, Mass diff 0 (0.49 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True" +206.06003 1.0 "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True" +207.03232 0.12467071134887732 "Theoretical m/z 207.032629, Mass diff 0 (1.49 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False" +207.06331 0.1544977520846053 +226.04178 0.167887044919882 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" +227.02212 0.15232028418090915 "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3" +227.03966 0.13108356780250793 "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C22H18Cl2FNO3 +INCHIKEY: QQODLKZGRKWIFG-CVAIRZPRSA-N +SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: cis-Cyfluthrin_isomer2 +RETENTION_TIME: None +RETENTION_INDEX: 2787.2 +PRECURSOR_MZ: 431.08688 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 430.079604 +NUM PEAKS: 7 +77.03859 0.13598754087228657 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +91.05429 0.33235904135574207 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +163.00755 0.39504587291394494 "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +206.06004 1.0 "Theoretical m/z 206.060037, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True" +207.03236 0.24363942339629327 "Theoretical m/z 207.032629, Mass diff 0 (1.3 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False" +226.04187 0.14731737561170036 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" +227.03975 0.13536753688654665 "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C22H18Cl2FNO3 +INCHIKEY: QQODLKZGRKWIFG-UHFFFAOYSA-N +SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: trans-Cyfluthrin_Isomer2 +RETENTION_TIME: None +RETENTION_INDEX: 2793.6 +PRECURSOR_MZ: 429.08887 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 428.081594 +NUM PEAKS: 10 +127.03092 0.48260238542693934 "Theoretical m/z 127.030908, Mass diff 0 (0.09 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +129.02791 0.2632063710622779 +163.00755 0.2655880765867183 "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +165.00456 0.196993096775394 +170.05254 0.10753958655080662 "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N" +199.05522 0.3751930483970005 "Theoretical m/z 199.055368, Mass diff 0 (0.74 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True" +206.06003 1.0 "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True" +207.0323 0.21181363154271254 "Theoretical m/z 207.032629, Mass diff 0 (1.59 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False" +207.06334 0.10978173901717433 +226.04182 0.16675660085964683 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H2Cl6O2 +INCHIKEY: WCYYQNSQJHPVMG-UHFFFAOYSA-N +SMILES: C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin +RETENTION_TIME: None +RETENTION_INDEX: 2796.5 +PRECURSOR_MZ: 389.813293457031 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 388.80601745703103 +NUM PEAKS: 13 +261.88931 0.184873825589 +263.88635 0.2360031742993412 +265.88342 0.11072761640426855 +324.8526 0.25167248887400107 "Theoretical m/z 324.854828, Mass diff 0.002 (0 ppm), Formula C11H2Cl5O" +326.84967 0.4096204000574245 +328.84668 0.25662076693624286 "Theoretical m/z 328.849743, Mass diff 0.003 (0 ppm), Formula C10H2Cl5O2" +354.84448 0.1258583768004977 +387.81625 0.528504091496387 "Theoretical m/z 387.818055, Mass diff 0.002 (4.65 ppm), SMILES O1C3=CC(=C(C=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl, Annotation [C12H2Cl6O2]+, Rule of HR False" +389.81326 1.0 +390.81659 0.12695881386482907 +391.81024 0.8043642628128439 +392.81351 0.10536101673286437 +393.80704 0.33757158124770703 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12HCl7O2 +INCHIKEY: WCLNVRQZUKYVAI-UHFFFAOYSA-N +SMILES: C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin +RETENTION_TIME: None +RETENTION_INDEX: 2956.7 +PRECURSOR_MZ: 425.771240234375 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 424.763964234375 +NUM PEAKS: 16 +211.88673 0.11870125249586526 +212.88522 0.10467431002328353 +295.85001 0.16161239215508005 +297.84705 0.26129508763621007 +299.84409 0.17514624976024154 +358.81348 0.2143645873220598 "Theoretical m/z 358.815856, Mass diff 0.002 (0 ppm), Formula C11HCl6O" +360.81058 0.40865046197135146 +362.80759 0.32697649682915814 "Theoretical m/z 362.81077, Mass diff 0.003 (0 ppm), Formula C10HCl6O2" +364.80456 0.1462915077844092 +421.77728 0.44904631217281815 "Theoretical m/z 421.779084, Mass diff 0.002 (4.28 ppm), SMILES O1C3=CC(=C(C(=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl)Cl, Annotation [C12HCl7O2]+, Rule of HR False" +423.77426 1.0 +424.77759 0.13174457647233725 +425.77124 0.9570348204658515 +426.77435 0.12390183668314844 +427.76782 0.5087323103484505 +429.7648 0.16278225107853617 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H12O +INCHIKEY: ZFMSMUAANRJZFM-UHFFFAOYSA-N +SMILES: COC1=CC=C(C=C1)CC=C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Estragole +RETENTION_TIME: None +RETENTION_INDEX: 1202.2 +PRECURSOR_MZ: 148.08815 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 147.08087400000002 +NUM PEAKS: 12 +77.0386 0.2448678043679571 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04646 0.13735712824658236 "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False" +91.05427 0.5273310814726836 "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-H]+, Rule of HR True" +103.05427 0.19756825159830083 "Theoretical m/z 103.054223, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True" +105.06993 0.28634415391833234 "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-H]+, Rule of HR True" +115.05426 0.49127674269906446 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06207 0.16214757793454446 "Theoretical m/z 116.062048, Mass diff 0 (0.19 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-2H]+, Rule of HR False" +117.06987 0.5735036306364669 "Theoretical m/z 117.069873, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-H]+, Rule of HR True" +121.06479 0.37853347038546437 "Theoretical m/z 121.064792, Mass diff 0 (0.02 ppm), SMILES *CC1=CC=C(OC)C=C1, Annotation [C8H10O-H]+, Rule of HR True" +133.06482 0.15498913507873804 "Theoretical m/z 133.064792, Mass diff 0 (0.21 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-H]+, Rule of HR True" +147.08041 1.0 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" +148.08815 0.8900286027438449 "Theoretical m/z 148.088273, Mass diff 0 (0.83 ppm), SMILES O(C1=CC=C(C=C1)CC=C)C, Annotation [C10H12O]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H12O2 +INCHIKEY: SESFRYSPDFLNCH-UHFFFAOYSA-N +SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Benzyl benzoate +RETENTION_TIME: None +RETENTION_INDEX: 1776.6 +PRECURSOR_MZ: 212.08305 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 211.075774 +NUM PEAKS: 5 +77.03856 0.30732997361585906 "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +91.05422 0.5078508892216427 "Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" +105.03348 1.0 "Theoretical m/z 105.033489, Mass diff 0 (0.08 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True" +167.08539 0.21308147171458564 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" +194.07245 0.418241401060209 "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C16H14O2 +INCHIKEY: NGHOLYJTSCBCGC-UHFFFAOYSA-N +SMILES: C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Benzyl cinnamate +RETENTION_TIME: None +RETENTION_INDEX: 2110.2 +PRECURSOR_MZ: 238.0988 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 237.09152400000002 +NUM PEAKS: 11 +77.03857 0.25530284412480553 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +91.05424 0.8788962682936076 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" +103.05421 0.5969465451521284 "Theoretical m/z 103.054226, Mass diff 0 (0.15 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True" +104.06203 0.13535259199795555 "Theoretical m/z 104.062051, Mass diff 0 (0.2 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False" +115.05421 0.3495743177168721 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +131.04913 0.7932030671435805 "Theoretical m/z 131.049137, Mass diff 0 (0.05 ppm), SMILES *C(=O)C=CC=1C=CC=CC1, Annotation [C9H8O-H]+, Rule of HR True" +178.07758 0.22638491935402022 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +191.0854 0.14728061355363228 "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11" +192.09318 1.0 +193.09659 0.14063125529755255 +193.10103 0.5960646715411162 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H12O3 +INCHIKEY: ZCTQGTTXIYCGGC-UHFFFAOYSA-N +SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Benzyl salicylate +RETENTION_TIME: None +RETENTION_INDEX: 1882.4 +PRECURSOR_MZ: 228.07799 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 227.070714 +NUM PEAKS: 1 +91.05424 1.0 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H16O +INCHIKEY: DSSYKIVIOFKYAU-UHFFFAOYSA-N +SMILES: CC1(C2CCC1(C(=O)C2)C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Camphor +RETENTION_TIME: None +RETENTION_INDEX: 1156.5 +PRECURSOR_MZ: 152.11949 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 151.11221400000002 +NUM PEAKS: 6 +79.04166 0.17295512443673125 +81.06988 0.5005549937250594 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +93.06992 0.28918492676187163 "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True" +95.08552 1.0 "Theoretical m/z 95.085527, Mass diff 0 (0.07 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True" +108.09333 0.4561044864433972 "Theoretical m/z 108.09335, Mass diff 0 (0.18 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False" +109.10117 0.22366733227110377 "Theoretical m/z 109.101175, Mass diff 0 (0.04 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H18O +INCHIKEY: WEEGYLXZBRQIMU-UHFFFAOYSA-N +SMILES: CC1(C2CCC(O1)(CC2)C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Eucalyptol +RETENTION_TIME: None +RETENTION_INDEX: 1037.8 +PRECURSOR_MZ: 154.13515 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 153.12787400000002 +NUM PEAKS: 18 +77.03862 0.11760568715361831 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +79.04168 0.3959208513702351 +81.0699 0.5621251740091613 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +83.08554 0.10888754985718681 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" +84.09339 0.2554923599808266 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" +91.05428 0.16958389177536887 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.06993 1.0 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.07328 0.12440949612156142 +95.08556 0.1812670289520717 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-3H]+, Rule of HR True" +96.09336 0.14810610956475198 "Theoretical m/z 96.093352, Mass diff 0 (0.09 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-2H]+, Rule of HR False" +107.08556 0.10533055824225436 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +108.09336 0.31074923958294093 "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12" +111.08046 0.40283157593591057 "Theoretical m/z 111.080438, Mass diff 0 (0.2 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-3H]+, Rule of HR True" +121.10119 0.10458978088533957 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" +125.09611 0.32708022954855853 "Theoretical m/z 125.096094, Mass diff 0 (0.13 ppm), SMILES *C1CCC(*)(OC1(C)C)C, Annotation [C8H16O-3H]+, Rule of HR True" +136.1247 0.10420559890448972 +139.11172 0.8219426795163298 "Theoretical m/z 139.111744, Mass diff 0 (0.17 ppm), SMILES *C1(OC2(C)CCC1CC2)C, Annotation [C9H16O-H]+, Rule of HR True" +154.13515 0.12456164254845895 "Theoretical m/z 154.135212, Mass diff 0 (0.4 ppm), SMILES *C(OC1(C)CC[CH]CC1)(C)C, Annotation [C10H19O-H]+, Rule of HR True" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H6O2 +INCHIKEY: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N +SMILES: C1=CC=C2C(=C1)C=CC(=O)O2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Coumarin +RETENTION_TIME: None +RETENTION_INDEX: 1446.8 +PRECURSOR_MZ: 146.03621 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 145.02893400000002 +NUM PEAKS: 4 +89.0386 0.4870012773407293 "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-3H]+, Rule of HR True" +90.04643 0.3448134504394033 "Theoretical m/z 90.046401, Mass diff 0 (0.33 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-2H]+, Rule of HR False" +118.04131 1.0 "Theoretical m/z 118.041319, Mass diff 0 (0.08 ppm), SMILES *OC=1C=CC=CC1C=C*, Annotation [C8H8O-2H]+, Rule of HR False" +146.03621 0.585238617405628 "Theoretical m/z 146.036225, Mass diff 0 (0.1 ppm), SMILES O=C1OC=2C=CC=CC2C=C1, Annotation [C9H6O2]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H16 +INCHIKEY: XMGQYMWWDOXHJM-UHFFFAOYSA-N +SMILES: CC1=CCC(CC1)C(=C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Limonene +RETENTION_TIME: None +RETENTION_INDEX: 1032.9 +PRECURSOR_MZ: 136.1247 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 135.117424 +NUM PEAKS: 11 +77.03864 0.32255587786324036 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +79.0417 0.7359610110090299 +80.04501 0.14367685985362702 +91.0543 0.7038486937777477 "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-5H]+, Rule of HR True" +92.06211 0.3941772703044063 "Theoretical m/z 92.062054, Mass diff 0 (0.61 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-4H]+, Rule of HR False" +93.06995 1.0 "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-3H]+, Rule of HR True" +94.07774 0.5305811253970546 "Theoretical m/z 94.077704, Mass diff 0 (0.38 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-2H]+, Rule of HR False" +95.08557 0.1434212179350485 "Theoretical m/z 95.085529, Mass diff 0 (0.43 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-H]+, Rule of HR True" +105.06997 0.120635293635408 "Theoretical m/z 105.069879, Mass diff 0 (0.87 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-3H]+, Rule of HR True" +107.08558 0.2317084217741205 "Theoretical m/z 107.085529, Mass diff 0 (0.48 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-H]+, Rule of HR True" +121.10121 0.24485442413059452 "Theoretical m/z 121.101177, Mass diff 0 (0.27 ppm), SMILES *C1=CCC(C(=C)C)CC1, Annotation [C9H14-H]+, Rule of HR True" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H22O +INCHIKEY: JRJBVWJSTHECJK-LUAWRHEFSA-N +SMILES: CC1=CCCC(C1/C=C(/C)\C(=O)C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Isomethyl-alpha-ionone +RETENTION_TIME: None +RETENTION_INDEX: 1479.9 +PRECURSOR_MZ: 206.1664 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 205.15912400000002 +NUM PEAKS: 7 +79.05421 0.14229954294402963 "Theoretical m/z 79.054229, Mass diff 0 (0.24 ppm), SMILES *CCC=C(C)C(*)*, Annotation [C6H12-5H]+, Rule of HR True" +91.05421 0.319914518209734 "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-5H]+, Rule of HR True" +105.06989 0.14183770259524306 "Theoretical m/z 105.069877, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(=CC*)C)C, Annotation [C8H14-5H]+, Rule of HR True" +107.08549 0.5066771645246941 "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-3H]+, Rule of HR True" +123.08036 0.15018819003067244 "Theoretical m/z 123.080438, Mass diff 0 (0.63 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-3H]+, Rule of HR True" +135.08035 1.0 "Theoretical m/z 135.080438, Mass diff 0 (0.65 ppm), SMILES *C=C(C)C(*)C=C(C(=O)C)C, Annotation [C9H14O-3H]+, Rule of HR True" +150.10378 0.1850430251355921 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H22O +INCHIKEY: NSSHGPBKKVJJMM-PKNBQFBNSA-N +SMILES: CC1=C(C(CCC1)(C)C)/C=C(\C)/C(=O)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: delta-Iraldeine +RETENTION_TIME: None +RETENTION_INDEX: 1500.3 +PRECURSOR_MZ: 205.15871 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 204.15143400000002 +NUM PEAKS: 3 +176.11955 0.11381433734092396 "Theoretical m/z 176.119574, Mass diff 0 (0.14 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-2H]+, Rule of HR False" +191.14296 1.0 "Theoretical m/z 191.143039, Mass diff 0 (0.42 ppm), SMILES *C(=CC1=C(C)CCCC1(C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True" +192.14627 0.13017957564307234 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H10O2 +INCHIKEY: ZMQAAUBTXCXRIC-UHFFFAOYSA-N +SMILES: C=CCC1=CC2=C(C=C1)OCO2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Safrole +RETENTION_TIME: None +RETENTION_INDEX: 1296.0 +PRECURSOR_MZ: 162.06741 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 161.060134 +NUM PEAKS: 11 +77.0386 0.3248874952431303 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04645 0.28926145004428394 "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False" +103.05426 0.5039545514268339 "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True" +104.06206 0.49785614516618326 "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False" +105.06993 0.1084593602283411 "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-H]+, Rule of HR True" +131.04918 0.7429122286952542 "Theoretical m/z 131.049142, Mass diff 0 (0.29 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-3H]+, Rule of HR True" +132.05696 0.40188961593438544 "Theoretical m/z 132.056967, Mass diff 0 (0.05 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-2H]+, Rule of HR False" +135.04404 0.34041972120841657 "Theoretical m/z 135.044056, Mass diff 0 (0.12 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-H]+, Rule of HR True" +161.05968 0.3536892238065684 "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2" +162.06741 1.0 "Theoretical m/z 162.067536, Mass diff 0 (0.78 ppm), SMILES O1C2=CC=C(C=C2OC1)CC=C, Annotation [C10H10O2]+, Rule of HR False" +163.07077 0.10880404704966243 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H22O +INCHIKEY: MIZGSAALSYARKU-UHFFFAOYSA-N +SMILES: CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Cashmeran +RETENTION_TIME: None +RETENTION_INDEX: 1493.7 +PRECURSOR_MZ: 206.16634 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 205.159064 +NUM PEAKS: 18 +77.03856 0.1141222566136305 "Theoretical m/z 77.038579, Mass diff 0 (0.24 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True" +79.05422 0.15491278409023013 "Theoretical m/z 79.054229, Mass diff 0 (0.11 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-5H]+, Rule of HR True" +91.05421 0.48464569043732547 "Theoretical m/z 91.054227, Mass diff 0 (0.18 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-7H]+, Rule of HR True" +92.06203 0.12381189997513202 "Theoretical m/z 92.062052, Mass diff 0 (0.24 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-6H]+, Rule of HR False" +93.06989 0.15769115481127444 "Theoretical m/z 93.069877, Mass diff 0 (0.14 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-5H]+, Rule of HR True" +105.06986 0.22726797025855275 "Theoretical m/z 105.069875, Mass diff 0 (0.14 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-7H]+, Rule of HR True" +107.08548 0.4077774757505771 "Theoretical m/z 107.085525, Mass diff 0 (0.42 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-5H]+, Rule of HR True" +119.08548 0.19963438915529758 "Theoretical m/z 119.085525, Mass diff 0 (0.37 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-5H]+, Rule of HR True" +121.10109 0.38936963764576604 "Theoretical m/z 121.101175, Mass diff 0 (0.7 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-3H]+, Rule of HR True" +133.1011 0.14983245876123258 "Theoretical m/z 133.10118, Mass diff 0 (0.6 ppm), SMILES C1=C(C)C(C)(C)CC1(C)C, Annotation [C10H18-5H]+, Rule of HR True" +135.08037 0.2753259975524476 "Theoretical m/z 135.080438, Mass diff 0 (0.5 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-3H]+, Rule of HR True" +149.09595 0.18021145454021725 "Theoretical m/z 149.096094, Mass diff 0 (0.96 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-3H]+, Rule of HR True" +163.11159 0.6988833812600606 "Theoretical m/z 163.111749, Mass diff 0 (0.97 ppm), SMILES O=C1C=C(CCC1)C(C)(C)CC, Annotation [C11H18O-3H]+, Rule of HR True" +164.11935 0.14881578992055705 +173.13232 0.21249127199391496 "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17" +191.14282 1.0 "Theoretical m/z 191.143045, Mass diff 0 (1.18 ppm), SMILES O=CC1=C(CC)C(C)(C)C(C)C1(C)C, Annotation [C13H22O-3H]+, Rule of HR True" +192.14613 0.14205363709582775 +206.16634 0.5569541469459746 "Theoretical m/z 206.16652, Mass diff 0 (0.87 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)C(C)C2(C)C, Annotation [C14H22O]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H24O +INCHIKEY: IKTHMQYJOWTSJO-UHFFFAOYSA-N +SMILES: CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Celestolide +RETENTION_TIME: None +RETENTION_INDEX: 1696.1 +PRECURSOR_MZ: 244.181 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 243.17372400000002 +NUM PEAKS: 6 +128.06143 0.12371599499868 "Theoretical m/z 128.062044, Mass diff 0.001 (4.8 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False" +131.08493 0.12904198125290134 "Theoretical m/z 131.085519, Mass diff 0.001 (4.49 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True" +173.09522 0.45909119459511977 +229.15759 1.0 "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C, Annotation [C16H22O-H]+, Rule of HR True" +230.16087 0.17592855895050794 +244.181 0.4523661317596579 "Theoretical m/z 244.18216, Mass diff 0.001 (4.75 ppm), SMILES O=C(C=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C)C, Annotation [C17H24O]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H24O +INCHIKEY: VDBHOHJWUDKDRW-UHFFFAOYSA-N +SMILES: CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Phantolide +RETENTION_TIME: None +RETENTION_INDEX: 1737.4 +PRECURSOR_MZ: 244.18102 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 243.173744 +NUM PEAKS: 5 +145.10046 0.11810808235029101 "Theoretical m/z 145.101725, Mass diff 0.001 (0 ppm), Formula C11H13" +187.14716 0.18011601567990204 +229.15759 1.0 "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C, Annotation [C16H22O-H]+, Rule of HR True" +230.16087 0.1742571347982541 +244.18102 0.1301659539730184 "Theoretical m/z 244.18216, Mass diff 0.001 (4.67 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C)C, Annotation [C17H24O]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C18H28N2O3 +INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N +SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Iprovalicarb isomer 2 +RETENTION_TIME: None +RETENTION_INDEX: 2205.1 +PRECURSOR_MZ: 320.98029 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 319.97301400000003 +NUM PEAKS: 9 +72.08071 0.22587526919209258 "Theoretical m/z 72.080772, Mass diff 0 (-0.87 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True" +91.0542 0.22427271509295071 "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +98.05999 0.43331789292910683 "Theoretical m/z 98.060037, Mass diff 0 (0.48 ppm), SMILES O=C(N)CC(C)C, Annotation [C5H11NO-3H]+, Rule of HR True" +116.07054 0.9714509082687742 "Theoretical m/z 116.070606, Mass diff 0 (0.57 ppm), SMILES O=C(OC(C)C)NC, Annotation [C5H11NO2-H]+, Rule of HR True" +117.06978 0.2333563734106343 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +119.08544 0.5147344085538571 "Theoretical m/z 119.085529, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1C)CC, Annotation [C9H12-H]+, Rule of HR True" +120.08067 0.1344525152380423 "Theoretical m/z 120.080776, Mass diff 0 (0.88 ppm), SMILES NCC1=CC=C(C=C1)C, Annotation [C8H11N-H]+, Rule of HR True" +134.09628 1.0 "Theoretical m/z 134.096424, Mass diff 0 (1.07 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-H]+, Rule of HR True" +135.09959 0.10297833598370346 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H13NO2 +INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N +SMILES: CC(C)OC(=O)NC1=CC=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Propham +RETENTION_TIME: None +RETENTION_INDEX: 1428.8 +PRECURSOR_MZ: 179.09396 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 178.08668400000002 +NUM PEAKS: 4 +93.05727 1.0 "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False" +120.08067 0.28110377876761655 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" +137.04703 0.6101439390017424 +179.09396 0.2754030792456191 "Theoretical m/z 179.094086, Mass diff 0 (0.71 ppm), SMILES O=C(OC(C)C)NC1=CC=CC=C1, Annotation [C10H13NO2]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15NO3 +INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N +SMILES: CC(C)OC1=CC=CC=C1OC(=O)NC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Propoxur +RETENTION_TIME: None +RETENTION_INDEX: 1588.6 +PRECURSOR_MZ: 166.07762 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 165.070344 +NUM PEAKS: 2 +110.03617 1.0 "Theoretical m/z 110.036233, Mass diff 0 (0.57 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2]+, Rule of HR False" +152.08307 0.11632995188805319 "Theoretical m/z 152.083176, Mass diff 0 (0.7 ppm), SMILES OC1=CC=CC=C1(OC(C)C), Annotation [C9H12O2]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C19H18ClN3O4 +INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N +SMILES: COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Pyraclostrobin +RETENTION_TIME: None +RETENTION_INDEX: 2964.2 +PRECURSOR_MZ: 387.39896 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 386.391684 +NUM PEAKS: 2 +132.0443 1.0 "Theoretical m/z 132.044397, Mass diff 0 (0.73 ppm), SMILES N=COCC=1C=CC=CC=1, Annotation [C8H9NO-3H]+, Rule of HR True" +164.0705 0.23821040320087175 "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES O=C(OC)NC1=CC=CC=C1C, Annotation [C9H11NO2-H]+, Rule of HR True" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H16ClNOS +INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N +SMILES: CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Thiobencarb +RETENTION_TIME: None +RETENTION_INDEX: 1957.0 +PRECURSOR_MZ: 257.06329 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 256.056014 +NUM PEAKS: 6 +72.04432 0.5929045335426067 "Theoretical m/z 72.044388, Mass diff 0 (-0.94 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True" +89.03851 0.1614245767415413 "Theoretical m/z 89.038575, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" +100.0756 1.0 "Theoretical m/z 100.075687, Mass diff 0 (0.87 ppm), SMILES O=CN(CC)CC, Annotation [C5H11NO-H]+, Rule of HR True" +125.01517 0.4235410543437568 "Theoretical m/z 125.015255, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True" +127.01216 0.13341118022531712 +257.06329 0.1340559132429174 "Theoretical m/z 257.063569, Mass diff 0 (1.08 ppm), SMILES O=C(N(CC)CC)SCC1=CC=C(C=C1)Cl, Annotation [C12H16ClNOS]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15NO2 +INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N +SMILES: CC(C)C1=CC=CC=C1OC(=O)NC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Isoprocarb +RETENTION_TIME: None +RETENTION_INDEX: 1511.8 +PRECURSOR_MZ: 162.06744 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 161.06016400000001 +NUM PEAKS: 4 +91.05419 0.1643406181642489 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.06985 0.11887193147785352 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +121.06469 1.0 "Theoretical m/z 121.064792, Mass diff 0 (0.84 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True" +136.08818 0.2587468224712209 "Theoretical m/z 136.088273, Mass diff 0 (0.68 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H10Cl2N2O2 +INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N +SMILES: CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Linuron +RETENTION_TIME: None +RETENTION_INDEX: 1954.1 +PRECURSOR_MZ: 248.0112 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 247.003924 +NUM PEAKS: 34 +69.06981 0.429597513009656 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" +70.07766 0.16370099857900122 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" +71.08546 0.30060809879232425 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +72.98389 0.10070869802286485 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" +83.08545 0.3575045155336436 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" +84.09332 0.17147977172565787 +85.1011 0.5662371800068036 +89.03851 0.14934378401372916 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.03379 0.16042909867384994 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N" +96.98391 0.17962054967918406 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +97.10112 0.1751497037103241 +98.98093 0.11704810541579976 +99.04396 0.11865270471285225 "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2" +108.98388 0.18314879748585064 "Theoretical m/z 108.983957, Mass diff 0 (0.7 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" +111.11673 0.196697130497017 +123.99477 0.5673512541301458 "Theoretical m/z 123.994851, Mass diff 0 (0.66 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True" +125.00257 0.7076934162237737 "Theoretical m/z 125.002676, Mass diff 0 (0.85 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False" +125.99178 0.24530969944247796 +127.01214 0.23040584029802869 +132.9605 0.6002860704014478 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +133.01334 0.26527054056844107 +134.9575 0.37286945448473724 +158.96364 0.17669090886416403 "Theoretical m/z 158.963706, Mass diff 0 (0.41 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-2H]+, Rule of HR False" +159.97142 1.0 "Theoretical m/z 159.971531, Mass diff 0 (0.69 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True" +160.9792 0.3223259622919165 "Theoretical m/z 160.979356, Mass diff 0 (0.97 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N]+, Rule of HR False" +161.96841 0.6175594155544978 +162.97624 0.13768168657519897 +163.96542 0.12257032419695556 +172.96663 0.1261259388741893 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2" +186.95848 0.4502044201306543 +187.96631 0.10867696076699292 "Theoretical m/z 187.966449, Mass diff 0 (0.74 ppm), SMILES O=CNC=1C=CC(=C(C=1)Cl)Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True" +188.95548 0.2970642622619169 +248.0112 0.7190828842048815 "Theoretical m/z 248.011384, Mass diff 0 (0.74 ppm), SMILES O=C(NC=1C=CC(=C(C=1)Cl)Cl)N(OC)C, Annotation [C9H10Cl2N2O2]+, Rule of HR False" +250.00818 0.4528794451245747 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H11BrN2O2 +INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N +SMILES: CN(C(=O)NC1=CC=C(C=C1)Br)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Metobromuron +RETENTION_TIME: None +RETENTION_INDEX: 1843.9 +PRECURSOR_MZ: 257.99976 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 256.992484 +NUM PEAKS: 17 +90.03382 0.3274161193908541 "Theoretical m/z 90.033822, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True" +91.04161 0.8064018946724378 "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False" +116.93333 0.10693448908151358 "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br" +118.9313 0.11244330789518343 +142.949 0.24868779860601298 "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br" +144.94694 0.25042905947078464 +168.95209 0.19387580398087417 +169.95987 1.0 "Theoretical m/z 169.95998, Mass diff 0 (0.65 ppm), SMILES NC1=CC=C(C=C1)Br, Annotation [C6H6BrN-H]+, Rule of HR True" +170.95 0.3551972732852014 +171.95775 0.9920195502862215 +172.96568 0.15721563074658418 +196.94698 0.38548335934092853 +197.95477 0.11785504506582549 "Theoretical m/z 197.954898, Mass diff 0 (0.65 ppm), SMILES O=CNC1=CC=C(C=C1)Br, Annotation [C7H6BrNO-H]+, Rule of HR True" +198.94492 0.39930996776362654 +199.95273 0.1183248374352836 +257.99976 0.8012772632910602 "Theoretical m/z 257.999848, Mass diff 0 (0.34 ppm), SMILES O=C(NC1=CC=C(C=C1)Br)N(OC)C, Annotation [C9H11BrN2O2]+, Rule of HR False" +259.99765 0.785952286253879 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C9H11ClN2O2 +INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N +SMILES: CN(C(=O)NC1=CC=C(C=C1)Cl)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Monolinuron +RETENTION_TIME: None +RETENTION_INDEX: 1705.3 +PRECURSOR_MZ: 214.05022 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 213.042944 +NUM PEAKS: 13 +72.98392 0.10535490417145596 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" +75.02291 0.14299648086462505 "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" +90.03381 0.3275971793171094 "Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True" +98.99955 0.5958452378480302 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +100.99663 0.19381221750316877 +125.00259 0.22193191289417227 "Theoretical m/z 125.002676, Mass diff 0 (0.69 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False" +126.01041 1.0 "Theoretical m/z 126.010502, Mass diff 0 (0.73 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-H]+, Rule of HR True" +127.01817 0.21839547296601264 "Theoretical m/z 127.018327, Mass diff 0 (1.23 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN]+, Rule of HR False" +128.00742 0.32852521232686793 +152.99745 0.286286324801985 +154.00523 0.10043379461164714 "Theoretical m/z 154.00542, Mass diff 0 (1.24 ppm), SMILES O=CNC1=CC=C(C=C1)Cl, Annotation [C7H6ClNO-H]+, Rule of HR True" +214.05022 0.6355426972546021 "Theoretical m/z 214.050355, Mass diff 0 (0.63 ppm), SMILES O=C(NC1=CC=C(C=C1)Cl)N(OC)C, Annotation [C9H11ClN2O2]+, Rule of HR False" +216.04733 0.2031319409071902 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C11H18N4O2 +INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N +SMILES: CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Pirimicarb +RETENTION_TIME: None +RETENTION_INDEX: 1829.6 +PRECURSOR_MZ: 238.1422 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 237.134924 +NUM PEAKS: 3 +72.04431 0.11150547642532231 "Theoretical m/z 72.044388, Mass diff 0 (-1.08 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True" +166.09738 1.0 "Theoretical m/z 166.097492, Mass diff 0 (0.67 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True" +238.1422 0.1533218087132717 "Theoretical m/z 238.142426, Mass diff 0 (0.95 ppm), SMILES O=C(OC1=NC(=NC(=C1C)C)N(C)C)N(C)C, Annotation [C11H18N4O2]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C20H23NO3 +INCHIKEY: CJPQIRJHIZUAQP-UHFFFAOYSA-N +SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Benalaxyl +RETENTION_TIME: None +RETENTION_INDEX: 2388.6 +PRECURSOR_MZ: 325.16748 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 324.160204 +NUM PEAKS: 9 +91.05426 0.22138271111950902 "Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +148.11203 1.0 "Theoretical m/z 148.112079, Mass diff 0 (0.33 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-H]+, Rule of HR True" +149.11537 0.1093025842571651 +176.10707 0.25571026608033676 "Theoretical m/z 176.106983, Mass diff 0 (0.5 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-H]+, Rule of HR True" +204.10211 0.12276655701565245 "Theoretical m/z 204.101902, Mass diff 0 (1.02 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-H]+, Rule of HR True" +206.11768 0.21344870912053093 "Theoretical m/z 206.117557, Mass diff 0 (0.6 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2-H]+, Rule of HR True" +207.12549 0.11449717796185789 "Theoretical m/z 207.125382, Mass diff 0 (0.52 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2]+, Rule of HR False" +234.11256 0.1012714124651347 "Theoretical m/z 234.112476, Mass diff 0 (0.36 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C(=O)OC)C, Annotation [C13H17NO3-H]+, Rule of HR True" +266.15402 0.10359642405908875 "Theoretical m/z 266.153949, Mass diff 0 (0.27 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)CC2=CC=CC=C2, Annotation [C18H21NO-H]+, Rule of HR True" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C18H18ClNO5 +INCHIKEY: BZMIHNKNQJJVRO-UHFFFAOYSA-N +SMILES: CCON=C(C1=C(C=CC(=C1OC)Cl)OC)OC(=O)C2=CC=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Benzoximate +RETENTION_TIME: None +RETENTION_INDEX: 1925.6 +PRECURSOR_MZ: 344.98682 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 343.97954400000003 +NUM PEAKS: 6 +140.97365 0.10227554773894681 "Theoretical m/z 140.974332, Mass diff 0 (0 ppm), Formula C6H2ClO2" +183.99214 0.3394309021913436 "Theoretical m/z 183.994915, Mass diff 0.002 (0 ppm), Formula C14O" +185.98914 0.1020113493797883 +199.01553 1.0 "Theoretical m/z 199.015649, Mass diff 0 (0.6 ppm), SMILES OCC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H11ClO3-3H]+, Rule of HR True" +200.01884 0.10184204428449267 +201.01256 0.3140141716969388 "Theoretical m/z 201.010717, Mass diff -0.002 (0 ppm), Formula C12H6ClO" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C18H12Cl2N2O +INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N +SMILES: C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Boscalid +RETENTION_TIME: None +RETENTION_INDEX: 2830.2 +PRECURSOR_MZ: 342.03207 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 341.024794 +NUM PEAKS: 10 +111.99476 0.3160822892636347 "Theoretical m/z 111.994854, Mass diff 0 (0.84 ppm), SMILES N1=CC=CC=C1Cl, Annotation [C5H4ClN-H]+, Rule of HR True" +113.99184 0.12400786728746356 +139.98964 1.0 "Theoretical m/z 139.989765, Mass diff 0 (0.89 ppm), SMILES O=CC=1C=CC=NC=1Cl, Annotation [C6H4ClNO-H]+, Rule of HR True" +141.98671 0.3051085037835564 +166.06508 0.11609455578038365 "Theoretical m/z 166.065118, Mass diff 0 (0.23 ppm), SMILES NC1=CC=CC=C1C2=CC=CC=C2, Annotation [C12H11N-3H]+, Rule of HR True" +167.07283 0.14631701355122276 +204.03365 0.1062940767850939 "Theoretical m/z 204.03468, Mass diff 0 (0 ppm), Formula C9H12Cl2N" +307.06305 0.13979341011406635 "Theoretical m/z 307.063282, Mass diff 0 (0.75 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C3=CN=CC=C3, Annotation [C18H13ClN2O-H]+, Rule of HR True" +342.03207 0.4581508119249985 "Theoretical m/z 342.032105, Mass diff 0 (0.1 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C=3C=CC=NC=3Cl, Annotation [C18H12Cl2N2O]+, Rule of HR False" +344.02899 0.2984238654054973 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C20H18ClF3N2O6 +INCHIKEY: JEDYYFXHPAIBGR-UHFFFAOYSA-N +SMILES: CC(C)(C(=O)OCC=C)OC(=O)C1=C(C=CC(=C1)N2C(=O)C=C(N(C2=O)C)C(F)(F)F)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Butafenacil +RETENTION_TIME: None +RETENTION_INDEX: 2741.7 +PRECURSOR_MZ: 474.08041 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 473.073134 +NUM PEAKS: 5 +179.98451 0.37049869248193085 "Theoretical m/z 179.984689, Mass diff 0 (1 ppm), SMILES O=CNC=1C=CC(=C(C=O)C=1)Cl, Annotation [C8H6ClNO2-3H]+, Rule of HR True" +181.98148 0.11965460952179899 "Theoretical m/z 181.982037, Mass diff 0 (0 ppm), Formula C5H3ClF2NO2" +331.00891 1.0 "Theoretical m/z 331.009174, Mass diff 0 (0.8 ppm), SMILES O=CC=1C=C(C=CC=1Cl)N2C(=O)C=C(N(C2(=O))C)C(F)(F)F, Annotation [C13H8ClF3N2O3-H]+, Rule of HR True" +332.0123 0.13923764545821748 +333.00571 0.32110895205296974 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C15H17ClN4 +INCHIKEY: HZJKXKUJVSEEFU-UHFFFAOYSA-N +SMILES: CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Myclobutanil +RETENTION_TIME: None +RETENTION_INDEX: 2197.7 +PRECURSOR_MZ: 288.11359 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 287.106314 +NUM PEAKS: 16 +82.03995 0.1146431042219639 "Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" +125.0152 0.2626570540410046 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +127.01221 0.10794490477356834 +128.04938 0.16740667542899787 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" +137.0152 0.161972384205126 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +150.01045 0.5049080294895553 "Theoretical m/z 150.010502, Mass diff 0 (0.34 ppm), SMILES N#CCC1=CC=C(C=C1)Cl, Annotation [C8H6ClN-H]+, Rule of HR True" +152.03859 0.470306270279257 +154.03566 0.10749242930383439 +163.01825 0.1302588500595169 +164.026 0.14877878559820573 "Theoretical m/z 164.026157, Mass diff 0 (0.96 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)C, Annotation [C9H8ClN-H]+, Rule of HR True" +179.02441 1.0 +179.06207 0.30353192723485456 "Theoretical m/z 179.062204, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1CCCCC)Cl, Annotation [C11H15Cl-3H]+, Rule of HR True" +180.0277 0.1128520078818985 +181.02135 0.3269512460383307 +206.07307 0.10884834262370184 "Theoretical m/z 206.073108, Mass diff 0 (0.19 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CCCC, Annotation [C12H14ClN-H]+, Rule of HR True" +245.05876 0.20821515796837928 "Theoretical m/z 245.058857, Mass diff 0 (0.39 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)CN2N=CN=C2, Annotation [C12H11ClN4-H]+, Rule of HR True" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H18N2O4 +INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N +SMILES: CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Oxadixyl +RETENTION_TIME: None +RETENTION_INDEX: 2295.7 +PRECURSOR_MZ: 278.12595 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 277.118674 +NUM PEAKS: 12 +77.03852 0.13491172110709232 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +91.05418 0.43739512183683593 "Theoretical m/z 91.054226, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" +103.05415 0.13115067055422935 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06986 0.3145969532611619 "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True" +117.06985 0.11243884402649401 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.0651 0.23552649889106986 "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True" +120.05232 0.3526092775444884 +131.07288 0.12458339540776286 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N" +132.08066 1.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" +133.08403 0.1736467175870348 +163.09906 0.29109583512344017 "Theoretical m/z 163.099168, Mass diff 0 (0.66 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO]+, Rule of HR False" +233.09195 0.19269210401593476 "Theoretical m/z 233.092075, Mass diff 0 (0.54 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)N2C(=O)OCC2, Annotation [C12H14N2O3-H]+, Rule of HR True" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C18H16F3NO4 +INCHIKEY: IBSNKSODLGJUMQ-SDNWHVSQSA-N +SMILES: COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Picoxystrobin +RETENTION_TIME: None +RETENTION_INDEX: 2105.4 +PRECURSOR_MZ: 367.1023 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 366.095024 +NUM PEAKS: 14 +103.05417 0.22464633654973182 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +115.05418 0.2668501365558012 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +117.06979 0.19116384963468105 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +129.03339 0.11717838827798473 "Theoretical m/z 129.03404, Mass diff 0 (0 ppm), Formula C9H5O" +131.04907 0.16890527657544951 "Theoretical m/z 131.049142, Mass diff 0 (0.55 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-3H]+, Rule of HR True" +145.06473 1.0 "Theoretical m/z 145.064798, Mass diff 0 (0.47 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True" +146.06805 0.13516674440333543 +146.07242 0.2534622947443969 "Theoretical m/z 146.072623, Mass diff 0 (1.39 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-2H]+, Rule of HR False" +172.0518 0.1254837592791993 +173.05965 0.23370146495144556 "Theoretical m/z 173.059701, Mass diff 0 (0.3 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2-3H]+, Rule of HR True" +189.05454 0.15358406271761718 "Theoretical m/z 189.05462, Mass diff 0 (0.42 ppm), SMILES O=C(O)C(=COC)C1=CC=CC=C1C, Annotation [C11H12O3-3H]+, Rule of HR True" +204.07812 0.17790941376202443 "Theoretical m/z 204.078101, Mass diff 0 (0.09 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-2H]+, Rule of HR False" +303.05005 0.411856858432362 "Theoretical m/z 303.050152, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-4H]+, Rule of HR False" +335.07614 0.4918770105411724 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C19H30O5 +INCHIKEY: FIPWRIJSWJWJAI-UHFFFAOYSA-N +SMILES: CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Piperonyl butoxide +RETENTION_TIME: None +RETENTION_INDEX: 2431.9 +PRECURSOR_MZ: 338.20828 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 337.201004 +NUM PEAKS: 8 +118.07756 0.10336478021372518 +119.08542 0.12974179826433763 "Theoretical m/z 119.085529, Mass diff 0 (0.92 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-H]+, Rule of HR True" +131.04904 0.1165863594791515 "Theoretical m/z 131.049148, Mass diff 0 (0.82 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-5H]+, Rule of HR True" +147.08028 0.11549313272147553 "Theoretical m/z 147.080438, Mass diff 0 (1.07 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-3H]+, Rule of HR True" +149.05957 0.21192795901079908 "Theoretical m/z 149.059701, Mass diff 0 (0.88 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-3H]+, Rule of HR True" +161.05957 0.1329130154446775 "Theoretical m/z 161.059707, Mass diff 0 (0.85 ppm), SMILES OC1=CC=C(C(=C1)CO)CCC, Annotation [C10H14O2-5H]+, Rule of HR True" +176.08305 1.0 "Theoretical m/z 176.083182, Mass diff 0 (0.75 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-2H]+, Rule of HR False" +177.09068 0.28225707695843666 "Theoretical m/z 177.091007, Mass diff 0 (1.85 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-H]+, Rule of HR True" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N +SMILES: CCNC1=NC(=NC(=N1)OC)NC(C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Terbumeton +RETENTION_TIME: None +RETENTION_INDEX: 1721.0 +PRECURSOR_MZ: 225.15813 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 224.150854 +NUM PEAKS: 9 +111.05381 0.1320447030548559 "Theoretical m/z 111.055838, Mass diff 0.001 (0 ppm), Formula C5H7N2O" +126.06599 0.15943206250305633 "Theoretical m/z 126.066186, Mass diff 0 (1.56 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True" +141.06429 0.16287312391443048 +154.07208 0.5409097402780192 "Theoretical m/z 154.07233, Mass diff 0 (1.62 ppm), SMILES N=1C(=NC(=NC=1N)NC)OC, Annotation [C5H9N5O-H]+, Rule of HR True" +168.08786 0.19238015106006923 "Theoretical m/z 168.087986, Mass diff 0 (0.75 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-H]+, Rule of HR True" +169.09558 0.9703220582537293 +170.09889 0.11011684736634435 +210.13466 1.0 "Theoretical m/z 210.134937, Mass diff 0 (1.32 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)(C)C)OC, Annotation [C9H17N5O-H]+, Rule of HR True" +211.13805 0.11438598953741325 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C23H22O6 +INCHIKEY: JUVIOZPCNVVQFO-HBGVWJBISA-N +SMILES: CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Rotenone +RETENTION_TIME: None +RETENTION_INDEX: 3213.7 +PRECURSOR_MZ: 394.1413 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 393.134024 +NUM PEAKS: 6 +95.08548 0.17374795332297266 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +177.05456 0.20310229603941682 "Theoretical m/z 177.054626, Mass diff 0 (0.37 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-5H]+, Rule of HR True" +191.07013 0.5967481081795467 "Theoretical m/z 191.070276, Mass diff 0 (0.76 ppm), SMILES O(C=1C=C2OCCCC2(=CC=1(OC)))C, Annotation [C11H14O3-3H]+, Rule of HR True" +192.07793 1.0 +193.08139 0.10202417831586139 +394.1413 0.18223996385450283 "Theoretical m/z 394.141084, Mass diff 0 (0.55 ppm), SMILES O=C3C=5C=CC=1OC(C(=C)C)CC=1C=5(OC4COC2=CC(OC)=C(OC)C=C2C34), Annotation [C23H22O6]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C14H14Cl2N2O +INCHIKEY: PZBPKYOVPCNPJY-UHFFFAOYSA-N +SMILES: C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Enilconazole +RETENTION_TIME: None +RETENTION_INDEX: 2158.3 +PRECURSOR_MZ: 296.04837 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 295.041094 +NUM PEAKS: 9 +158.97618 0.20912055348292075 "Theoretical m/z 158.976276, Mass diff 0 (0.6 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +160.97324 0.127487536395986 +171.98398 0.10908833040057844 +172.95552 1.0 "Theoretical m/z 172.955545, Mass diff 0 (0.14 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True" +173.95883 0.14452908038919451 +174.95252 0.6364357500451733 +176.94954 0.1058126554053133 +215.00235 0.44429322250835956 "Theoretical m/z 215.002491, Mass diff 0 (0.65 ppm), SMILES O(CC=C)CC=1C=CC(=CC=1Cl)Cl, Annotation [C10H10Cl2O-H]+, Rule of HR True" +216.9995 0.294384250540701 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C8H6N2OS2 +INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N +SMILES: CSC(=O)C1=C2C(=CC=C1)N=NS2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Acibenzolar-S-methyl +RETENTION_TIME: None +RETENTION_INDEX: 1900.6 +PRECURSOR_MZ: 189.06958 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 188.062304 +NUM PEAKS: 10 +106.9949 0.32495555626069583 "Theoretical m/z 106.994996, Mass diff 0 (0.9 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-3H]+, Rule of HR True" +108.00269 0.11435555241654409 +134.98975 0.3732292876138588 "Theoretical m/z 134.989908, Mass diff 0 (1.17 ppm), SMILES O=C(C1=CC=CC=C1)S, Annotation [C7H6OS-3H]+, Rule of HR True" +135.9976 0.21920993697297164 +138.9669 0.20580547659690668 "Theoretical m/z 138.967617, Mass diff 0 (0 ppm), Formula C6H3S2" +152.98254 0.3157339139594683 "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2" +166.96188 0.2043447842424354 "Theoretical m/z 166.961984, Mass diff 0 (0.62 ppm), SMILES O=C(C=1C=CC=CC=1S)S, Annotation [C7H6OS2-3H]+, Rule of HR True" +180.97748 1.0 "Theoretical m/z 180.97764, Mass diff 0 (0.88 ppm), SMILES O=C(C=1C=CC=CC=1S)SC, Annotation [C8H8OS2-3H]+, Rule of HR True" +181.98511 0.5385390995154208 +182.97327 0.1311729769327013 + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C13H24N4O3S +INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N +SMILES: CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Bupirimate +RETENTION_TIME: None +RETENTION_INDEX: 2206.2 +PRECURSOR_MZ: 316.15631 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 315.14903400000003 +NUM PEAKS: 16 +96.04433 0.15366304012116075 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" +108.01128 0.10772456244940092 "Theoretical m/z 108.011379, Mass diff 0 (0.92 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True" +109.076 0.14274641304448205 "Theoretical m/z 109.076021, Mass diff 0 (0.19 ppm), SMILES N(=CNCC)C(=C)C, Annotation [C6H12N2-3H]+, Rule of HR True" +138.10248 0.20519399265114055 "Theoretical m/z 138.102568, Mass diff 0 (0.63 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3+H]+, Rule of HR True" +150.10251 0.22129058059273138 "Theoretical m/z 150.102573, Mass diff 0 (0.42 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True" +164.08185 0.1503083914699053 "Theoretical m/z 164.081842, Mass diff 0 (0.05 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-3H]+, Rule of HR True" +165.10226 0.13892422630218568 "Theoretical m/z 165.102237, Mass diff 0 (0.14 ppm), SMILES OC1=NC=NC(=C1CCCC)C, Annotation [C9H14N2O-H]+, Rule of HR True" +166.09743 0.42540797354328513 "Theoretical m/z 166.097492, Mass diff 0 (0.37 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-H]+, Rule of HR True" +192.14941 0.12055548942972974 "Theoretical m/z 192.149524, Mass diff 0 (0.6 ppm), SMILES N1=CC(=C(N=C1NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True" +193.14471 0.7284656972848622 "Theoretical m/z 193.145322, Mass diff 0 (0 ppm), Formula C10H17N4" +194.148 0.1070868985699378 +208.14435 1.0 "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NCC, Annotation [C11H19N3O-H]+, Rule of HR True" +209.14763 0.15107895970850824 +230.05931 0.11174337376471542 "Theoretical m/z 230.059391, Mass diff 0 (0.35 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-H]+, Rule of HR True" +273.10129 0.694472245793799 "Theoretical m/z 273.101581, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)N)NC, Annotation [C10H18N4O3S-H]+, Rule of HR True" +316.15631 0.22571482587758948 "Theoretical m/z 316.156373, Mass diff 0 (0.2 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)N(C)C, Annotation [C13H24N4O3S]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C16H23N3OS +INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N +SMILES: CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Buprofezin +RETENTION_TIME: None +RETENTION_INDEX: 2197.8 +PRECURSOR_MZ: 305.15527 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 304.147994 +NUM PEAKS: 22 +77.03848 0.27626739122114724 "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +83.06027 0.47863662092123366 "Theoretical m/z 83.060373, Mass diff 0 (1.24 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True" +84.04433 0.18401959036586274 "Theoretical m/z 84.044389, Mass diff 0 (0.7 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-3H]+, Rule of HR True" +91.05416 0.10705221948944793 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +100.02142 0.33851121881061874 "Theoretical m/z 100.021547, Mass diff 0 (1.27 ppm), SMILES N(=CS)C(C)C, Annotation [C4H9NS-3H]+, Rule of HR True" +104.04937 0.5338234198085178 "Theoretical m/z 104.049478, Mass diff 0 (1.04 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True" +105.0572 0.9634476667009103 "Theoretical m/z 105.057303, Mass diff 0 (0.98 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-2H]+, Rule of HR False" +106.06498 0.6809277197986475 "Theoretical m/z 106.065128, Mass diff 0 (1.4 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-H]+, Rule of HR True" +107.07278 0.10091941572345667 "Theoretical m/z 107.072953, Mass diff 0 (1.62 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N]+, Rule of HR False" +115.03233 0.313505427612032 "Theoretical m/z 115.032441, Mass diff 0 (0.97 ppm), SMILES N=C(NC(C)C)S, Annotation [C4H10N2S-3H]+, Rule of HR True" +116.0527 0.15747427197080027 "Theoretical m/z 116.052845, Mass diff 0 (1.25 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-H]+, Rule of HR True" +119.03644 0.3339994722455549 +131.07619 0.22633643237995096 +140.1306 0.11622578020034526 +157.07927 0.16554881426467893 "Theoretical m/z 157.0794, Mass diff 0 (0.83 ppm), SMILES N(=C(NCC)S)C(C)(C)C, Annotation [C7H16N2S-3H]+, Rule of HR True" +171.09488 0.44964013995564445 "Theoretical m/z 171.095041, Mass diff 0 (0.94 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-3H]+, Rule of HR True" +172.10262 0.49321296704757644 "Theoretical m/z 172.102866, Mass diff 0 (1.43 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-2H]+, Rule of HR False" +175.08643 1.0 "Theoretical m/z 175.086587, Mass diff 0 (0.9 ppm), SMILES O=C(NC1=CC=CC=C1)NC(C)C, Annotation [C10H14N2O-3H]+, Rule of HR True" +176.08974 0.11057296608069808 +190.10986 0.15803959366936385 "Theoretical m/z 190.110068, Mass diff 0 (1.09 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-2H]+, Rule of HR False" +248.09746 0.14830866786317864 +249.10548 0.2649070487447703 "Theoretical m/z 249.10561, Mass diff 0 (0.52 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=NC(C)(C)C, Annotation [C13H18N2OS-H]+, Rule of HR True" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C12H13NO2S +INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N +SMILES: CC1=C(SCCO1)C(=O)NC2=CC=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Carboxin +RETENTION_TIME: None +RETENTION_INDEX: 2221.0 +PRECURSOR_MZ: 235.06619 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 234.05891400000002 +NUM PEAKS: 4 +86.98994 0.23275434394540162 "Theoretical m/z 86.989915, Mass diff 0 (0.28 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True" +143.01614 1.0 "Theoretical m/z 143.016132, Mass diff 0 (0.06 ppm), SMILES O=CC1=C(OCCS1)C, Annotation [C6H8O2S-H]+, Rule of HR True" +218.03969 0.14487252430858777 +235.06619 0.43433546004682727 "Theoretical m/z 235.066148, Mass diff 0 (0.18 ppm), SMILES O=C(NC1=CC=CC=C1)C2=C(OCCS2)C, Annotation [C12H13NO2S]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C13H18O5S +INCHIKEY: IRCMYGHHKLLGHV-UHFFFAOYSA-N +SMILES: CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Ethofumesate +RETENTION_TIME: None +RETENTION_INDEX: 1954.4 +PRECURSOR_MZ: 286.08679 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 285.079514 +NUM PEAKS: 13 +79.05419 0.1392834489952906 "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +91.0542 0.1456948233889637 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +105.06984 0.29471655075385655 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +115.05416 0.14265948876449097 "Theoretical m/z 115.054229, Mass diff 0 (0.6 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True" +133.0647 0.3868381358475808 "Theoretical m/z 133.064798, Mass diff 0 (0.73 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True" +137.05962 0.565607729176301 "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2" +161.0596 1.0 "Theoretical m/z 161.059701, Mass diff 0 (0.63 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-3H]+, Rule of HR True" +162.06293 0.1395183569693118 +163.07518 0.1571750863529426 "Theoretical m/z 163.075351, Mass diff 0 (1.05 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-H]+, Rule of HR True" +179.07016 0.3858738890199595 "Theoretical m/z 179.07027, Mass diff 0 (0.62 ppm), SMILES OC=1C=CC=2OC(O)C(C=2(C=1))(C)C, Annotation [C10H12O3-H]+, Rule of HR True" +207.1015 0.9146502804597079 "Theoretical m/z 207.101566, Mass diff 0 (0.32 ppm), SMILES OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C, Annotation [C12H16O3-H]+, Rule of HR True" +208.1048 0.1224932435932507 +286.08679 0.294378369815484 "Theoretical m/z 286.086945, Mass diff 0 (0.54 ppm), SMILES O=S(=O)(OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C)C, Annotation [C13H18O5S]+, Rule of HR False" + +SCANNUMBER: -1 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C17H17N3OS +INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N +SMILES: CC1(C(=O)N(C(=N1)SC)NC2=CC=CC=C2)C3=CC=CC=C3 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +IONIZATION: EI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Fenamidone +RETENTION_TIME: None +RETENTION_INDEX: 2516.1 +PRECURSOR_MZ: 311.10815 +ADDUCT: [M]+ +COLLISION_ENERGY: 70eV +INSTRUMENT_TYPE: GC-EI-Orbitrap +CHARGE: 1 +PARENT_MASS: 310.10087400000003 +NUM PEAKS: 10 +77.03851 0.1341728006141734 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +91.04161 0.14196713486951465 "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False" +103.05415 0.13231626786608644 "Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" +206.07457 0.2477103476704148 "Theoretical m/z 206.07464, Mass diff 0 (0.34 ppm), SMILES N(=C(NN)SC)C(C1=CC=CC=C1)C, Annotation [C10H15N3S-3H]+, Rule of HR True" +210.11507 0.1254196447843151 +237.10208 0.5638187350251782 "Theoretical m/z 237.102243, Mass diff 0 (0.69 ppm), SMILES O=C(NNC1=CC=CC=C1)C(C2=CC=CC=C2)C, Annotation [C15H16N2O-3H]+, Rule of HR True" +238.10997 0.737876380592742 +239.11317 0.12354824276317873 +268.09 1.0 "Theoretical m/z 268.090295, Mass diff 0 (1.1 ppm), SMILES N(=C(NNC1=CC=CC=C1)S)C(C2=CC=CC=C2)C, Annotation [C15H17N3S-3H]+, Rule of HR True" +269.09351 0.15574634382295574 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/similarity/spec2vec/inp_filtered_spectra.msp Tue Jun 27 14:29:16 2023 +0000 @@ -0,0 +1,1008 @@ +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C019 +RETENTION_TIME: 688.11 +RETENTION_INDEX: 4135.446429 +CHARGE: -1 +NUM PEAKS: 21 +164.985419247789 0.2949419846671587 +179.033979756352 0.1975962017168221 +194.04893073403 0.1080780080055076 +248.988380501455 0.4192550107623055 +251.037178293 0.1975188727945594 +283.099929585291 0.24858700581303622 +313.053040045895 0.15255184988804857 +329.031653006854 0.12152318335456756 +341.157248840923 0.33065016037294653 +385.022947628725 0.11792404215662944 +401.053681557414 0.5558197970588639 +403.051400482668 0.10684249115159443 +415.106669687654 1.0 +416.107049345269 0.3343846089983622 +417.104122333661 0.16072829222839785 +489.124198650628 0.7880577919119076 +535.10922525834 0.17951802003040962 +550.163296442538 0.22193082425956692 +551.161445828019 0.11285226875001307 +564.146181690587 0.10968283775320925 +623.183150220198 0.24882510323783946 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C008 +RETENTION_TIME: 383.25 +RETENTION_INDEX: 2436.111111 +CHARGE: -1 +NUM PEAKS: 10 +167.06348032557 0.2012680241749571 +169.042872715042 0.22527813564183466 +185.073952424469 0.1146092209329471 +224.061333736415 0.637856954108077 +241.084284214072 0.5378362429201462 +243.086918863664 0.8440889152136807 +245.102418520421 1.0 +257.113614660022 0.7014464407039914 +258.111154671539 0.45403443749116 +315.119168534318 0.2802677742648726 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C001 +RETENTION_TIME: 268.99 +RETENTION_INDEX: 1800.989583 +CHARGE: -1 +NUM PEAKS: 7 +147.065597668017 0.20713460605355152 +149.044686744287 0.15021454193335101 +183.047097257536 0.2756365347787095 +257.066031671279 0.16716705800250425 +273.097313808265 1.0 +274.099806030141 0.1382750943677773 +347.116266654718 0.10796331331103011 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C010 +RETENTION_TIME: 271.76 +RETENTION_INDEX: 1815.416667 +CHARGE: -1 +NUM PEAKS: 12 +76.0323849976885 0.5337096603553363 +107.129167494293 0.17750725429827036 +120.05545372843 0.732323548309492 +132.054968772294 0.6582449478277536 +136.084083848357 0.18110012219874336 +138.177598969977 0.10980088538234019 +311.387345297053 0.3149229368865709 +312.394070075839 1.0 +313.396963036504 0.1996701454734163 +329.397982197985 0.17215789049120694 +330.403963356557 0.5441264876224288 +331.407288294656 0.1075489761979763 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C009 +RETENTION_TIME: 224.1 +RETENTION_INDEX: 1606.578947 +CHARGE: -1 +NUM PEAKS: 5 +128.088974937905 0.30238672398872746 +142.104728421893 0.13125344469355718 +230.102912184687 0.13629903834332716 +246.13394892703 1.0 +247.135560589937 0.1027800448922141 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C011 +RETENTION_TIME: 322.28 +RETENTION_INDEX: 2083.777778 +CHARGE: -1 +NUM PEAKS: 8 +191.091545005862 0.3661694612326083 +204.099524919261 0.1379655416395176 +217.107439740029 0.8659676702439103 +221.084188869749 0.13224939836684152 +265.110639707297 0.12404535021125133 +305.141591931944 1.0 +306.142075983677 0.19894438269593562 +318.149353523284 0.5161780338363837 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C013 +RETENTION_TIME: 471.03 +RETENTION_INDEX: 3168.684211 +CHARGE: -1 +NUM PEAKS: 6 +78.0464517452347 0.13019193533313522 +155.087332200892 0.16981875175936348 +207.101729466849 1.0 +313.053036971607 0.12108100658431745 +353.320009154806 0.2895861096886366 +624.30876303981 0.14852029190801175 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C041 +RETENTION_TIME: 122.44 +RETENTION_INDEX: 1079.198718 +CHARGE: -1 +NUM PEAKS: 1 +116.088997408008 1.0 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C050 +RETENTION_TIME: 128.53 +RETENTION_INDEX: 1117.761905 +CHARGE: -1 +NUM PEAKS: 1 +102.073359041231 1.0 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C069 +RETENTION_TIME: 130.09 +RETENTION_INDEX: 1125.190476 +CHARGE: -1 +NUM PEAKS: 8 +134.021244935394 0.18281979746493143 +147.080421965043 0.3683858038115624 +150.063347848235 0.3819412967180294 +160.024341555837 0.47490746193406086 +162.08910170411 0.27673768751964994 +205.093030465047 0.4012248032560693 +220.081704158572 1.0 +235.106747182104 0.7075533165463641 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C014 +RETENTION_TIME: 149.98 +RETENTION_INDEX: 1221.770833 +CHARGE: -1 +NUM PEAKS: 3 +171.076628128387 0.12948055972335312 +173.056092525207 0.18246134144138665 +189.087411152082 1.0 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C029 +RETENTION_TIME: 153.57 +RETENTION_INDEX: 1240.46875 +CHARGE: -1 +NUM PEAKS: 3 +116.052564867506 1.0 +132.029600927707 0.12689829410321965 +132.083789233333 0.3507407248532744 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C006 +RETENTION_TIME: 156.39 +RETENTION_INDEX: 1255.15625 +CHARGE: -1 +NUM PEAKS: 3 +299.071009675447 1.0 +300.071429803414 0.18238770448690378 +301.067910960327 0.1010859779315089 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C037 +RETENTION_TIME: 164.57 +RETENTION_INDEX: 1297.760417 +CHARGE: -1 +NUM PEAKS: 5 +100.05774324508 0.2640634433277411 +248.131422378151 1.0 +249.13338272019 0.13626147358910293 +250.129606017071 0.10544247518600247 +276.123899136767 0.2316578131836258 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C021 +RETENTION_TIME: 174.46 +RETENTION_INDEX: 1347.777778 +CHARGE: -1 +NUM PEAKS: 2 +188.092123859557 0.22427894608758192 +204.123376447631 1.0 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C016 +RETENTION_TIME: 179.44 +RETENTION_INDEX: 1372.929293 +CHARGE: -1 +NUM PEAKS: 8 +86.0420870540736 0.14945671155389056 +101.065578958178 0.38460790646924553 +117.07243604453 0.21780772027403505 +202.107788980815 0.221403432906865 +218.138865175698 1.0 +219.139434277936 0.1075561928722313 +291.150168877686 0.5653688812888795 +292.157980784891 0.267360231844464 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C025 +RETENTION_TIME: 220.4 +RETENTION_INDEX: 1588.172043 +CHARGE: -1 +NUM PEAKS: 8 +114.073423022262 0.3510348526545719 +143.06934696188 0.10927844891475376 +154.992258346541 0.10405629672656505 +157.089745216771 1.0 +158.089661285724 0.11545470448077229 +211.000467232136 0.6648097091079893 +257.113532295932 0.20995028751331699 +258.097829676371 0.5843825936506575 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C015 +RETENTION_TIME: 235.46 +RETENTION_INDEX: 1656.403509 +CHARGE: -1 +NUM PEAKS: 12 +116.088989702621 0.9091030705656789 +132.083778515899 0.8268089427856212 +142.085157136161 0.10472685970832744 +159.070534507671 0.19930942887465936 +190.088324913941 0.16432662708724907 +202.073511069937 0.2387199401868606 +231.133869389741 1.0 +233.13059513764 0.2279273153750065 +245.089202126751 0.11091993520834556 +258.120872110843 0.3702847471021513 +326.108780005433 0.4247496645479584 +327.10935199278 0.1001523664941656 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C007 +RETENTION_TIME: 255.61 +RETENTION_INDEX: 1743.632479 +CHARGE: -1 +NUM PEAKS: 8 +211.000507408305 0.13771709294028295 +299.071055799686 1.0 +300.071132690599 0.16807785518057589 +301.067944921725 0.10086368832147423 +315.102720545797 0.2203363510046821 +341.081343197731 0.13014989147872946 +357.112852227816 0.6672091430072905 +358.114507264212 0.14479908819241874 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C042 +RETENTION_TIME: 271.39 +RETENTION_INDEX: 1813.489583 +CHARGE: -1 +NUM PEAKS: 3 +73.0496913278189 0.11921549545569324 +157.11542090916 1.0 +256.1657476594 0.7086701994964388 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C004 +RETENTION_TIME: 281.14 +RETENTION_INDEX: 1864.270833 +CHARGE: -1 +NUM PEAKS: 17 +89.0417212260272 0.23494942333280977 +103.057402645866 0.5807959275528142 +117.036565950721 0.195878147097498 +133.067622940029 0.12195542653444963 +142.068329871816 0.12943746448551907 +173.086694269178 0.1574631467177065 +189.076169715928 0.6454680747121982 +201.099984383691 0.1333409282508609 +218.106794379465 0.2618440459183208 +218.111164744607 0.2702417190442399 +219.10442246025 0.15667241256319706 +221.084059323829 0.10550270199390377 +262.130014540454 0.1572449159296949 +277.147232129808 0.6023794508488612 +307.157207611693 1.0 +308.157842265781 0.20296183914530946 +364.17811863351 0.26193844673334576 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C002 +RETENTION_TIME: 290.89 +RETENTION_INDEX: 1915.052083 +CHARGE: -1 +NUM PEAKS: 10 +128.089034552709 0.13393450828356335 +154.091894366848 1.0 +155.099727288506 0.16301363962551516 +156.120166450827 0.8964227397337443 +157.121496619714 0.11524274314282705 +174.112663155196 0.6979089115399124 +175.112170691358 0.10365581998712499 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"peak@188.05": 1403, "peak@187.04": 1404, "peak@175.04": 1405, "peak@164.05": 1406, "peak@196.98": 1407, "peak@161.02": 1408, "peak@151.08": 1409, "peak@150.07": 1410, "peak@148.05": 1411, "peak@139.08": 1412, "peak@280.01": 1413, "peak@254.04": 1414, "peak@253.03": 1415, "peak@245.04": 1416, "peak@244.03": 1417, "peak@237.06": 1418, "peak@225.03": 1419, "peak@213.98": 1420, "peak@212.97": 1421, "peak@90.09": 1422}, "norms": null, "mapfile_path": null, "__numpys": [], "__scipys": [], "__ignoreds": [], "__recursive_saveloads": [], "__weights_format": "np.ndarray"} \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/spectral_similarity/test1.json Tue Jun 27 14:29:16 2023 +0000 @@ -0,0 +1,1 @@ +{"__Scores__": true, "is_symmetric": false, "references": [{"scannumber": "1161", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C4H10NO3PS", "inchikey": "YASYVMFAVPKPKE-SECBINFHSA-N", "smiles": "COP(=O)(N=C(O)C)SC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "num_peaks": "16", "compound_name": "Acephate", "retention_time": 1.232997, "precursor_mz": 184.0194, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.09368, 1128.0], [93.11512, 1241.0], [95.10279, 1118.0], [101.31465, 1152.0], [102.90688, 1322.0], [103.98039, 1201.0], [112.01607, 12289.0], [112.99994, 38027.0], [115.00399, 1634.0], [124.98121, 922.0], [128.97701, 9208.0], [132.57193, 1350.0], [135.84808, 1428.0], [142.99275, 16419.0], [147.94205, 1750.0], [173.5094, 2353.0]]}, {"scannumber": "2257", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H11NO2", "inchikey": "CVXBEEMKQHEXEN-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cccc2c1cccc2)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"145.06491": "Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True"}, "num_peaks": "1", "compound_name": "Carbaryl", "retention_time": 5.259445, "precursor_mz": 202.0863, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[145.06491, 1326147.0]]}, {"scannumber": "1516", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H16NO5P", "inchikey": "VEENJGZXVHKXNB-UHFFFAOYSA-N", "smiles": "COP(=O)(OC(=CC(=O)N(C)C)C)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"112.07591": "Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True", "193.02605": "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True", "238.08437": "Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Dicrotophos", "retention_time": 2.025499, "precursor_mz": 238.0844, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[112.074, 102027.0], [112.07591, 9070987.0], [127.01563, 3230337.0], [193.02605, 7897744.0], [238.08437, 2973124.0]]}, {"scannumber": "1865", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C5H12NO3PS2", "inchikey": "MCWXGJITAZMZEV-UHFFFAOYSA-N", "smiles": "CN=C(CSP(=S)(OC)OC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"88.0219": "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True", "124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True", "142.99275": "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS", "156.95422": "Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True", "170.97": "Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True", "197.98123": "Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True", "198.96501": "Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2", "230.00722": "Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Dimethoate", "retention_time": 2.866696, "precursor_mz": 230.0072, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[88.0219, 548446.0], [124.98233, 183861.0], [142.99275, 722053.0], [156.95422, 80792.0], [170.97, 1426256.0], [197.98123, 240915.0], [198.96501, 5415933.0], [230.00722, 497851.0]]}, {"scannumber": "3852", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H22NO4Cl", "inchikey": "QNBTYORWCCMPQP-UHFFFAOYSA-N", "smiles": "COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"114.05532": "Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True", "125.01571": "Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "138.99484": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "155.0705": "Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3", "165.05519": "Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3", "195.08057": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "215.0262": "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO", "223.07544": "Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False", "227.02576": "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO", "229.04225": "Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True", "235.07555": "Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False", "238.09914": "Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True", "243.02142": "Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2", "257.03726": "Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True", "266.0943": "Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False", "273.06772": "Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True", "301.06311": "Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Dimethomorph", "retention_time": 7.060486, "precursor_mz": 388.1316, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[114.05532, 468862.0], [125.01571, 886745.0], [138.99484, 4138370.0], [155.0705, 425164.0], [165.05519, 15513399.0], [165.06543, 350695.0], [195.08057, 386226.0], [215.0262, 490061.0], [223.07544, 702025.0], [227.02576, 230514.0], [229.04225, 216308.0], [235.07555, 241142.0], [238.09914, 1323577.0], [242.04929, 2449236.0], [243.02142, 891584.0], [257.03726, 578874.0], [258.04443, 3232295.0], [266.0943, 358273.0], [270.04492, 608851.0], [273.06772, 3866006.0], [286.03912, 483547.0], [301.06311, 4060551.0]]}, {"scannumber": "1009", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C2H8NO2PS", "inchikey": "NNKVPIKMPCQWCG-ZCFIWIBFSA-N", "smiles": "COP(=O)(SC)N", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"109.98272": "Theoretical m/z 109.982395, Mass diff 0 (2.96 ppm), SMILES O=P(SC)N, Annotation [CH6NOPS-H]+, Rule of HR True", "127.99321": "Theoretical m/z 127.992964, Mass diff 0 (1.92 ppm), SMILES O=P(S)(OC)N, Annotation [CH6NO2PS+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Methamidophos", "retention_time": 1.153307, "precursor_mz": 142.0089, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[98.00042, 37721.0], [109.98272, 71172.0], [112.01607, 2867923.0], [127.99321, 75837.0]]}, {"scannumber": "1924", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C7H13O6P", "inchikey": "GEPDYQSQVLXLEU-UHFFFAOYSA-N", "smiles": "COC(=O)C=C(OP(=O)(OC)OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"99.04416": "Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True", "193.02605": "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True", "225.05209": "Theoretical m/z 225.052259, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C=C(OP(=O)(OC)OC)C, Annotation [C7H13O6P+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Mevinphos", "retention_time": 2.876307, "precursor_mz": 225.0525, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[99.04416, 295529.0], [127.01563, 1960973.0], [193.02605, 1150190.0], [225.05209, 101872.0]]}, {"scannumber": "1246", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C5H12NO4PS", "inchikey": "PZXOQEXFMJCDPG-UHFFFAOYSA-N", "smiles": "CN=C(CSP(=O)(OC)OC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"104.01654": "Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True", "124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P", "128.97701": "Theoretical m/z 128.97698, Mass diff 0 (0.23 ppm), SMILES O=P(O)(S)OC, Annotation [CH5O3PS+H]+, Rule of HR True", "142.99275": "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES O=P(S)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Omethoate", "retention_time": 1.33423, "precursor_mz": 214.0303, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[104.01654, 86844.0], [124.98233, 194375.0], [127.01563, 4696021.0], [128.97701, 47970.0], [142.99275, 4310988.0]]}, {"scannumber": "5447", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H20O6P2S3", "inchikey": "WWJZWCUNLNYYAU-UHFFFAOYSA-N", "smiles": "COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True", "125.00596": "Theoretical m/z 125.005565, Mass diff 0 (3.16 ppm), SMILES OC1=CC=C(S)C=C1, Annotation [C6H6OS-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P", "139.02167": "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS", "139.05467": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.95975": "Theoretical m/z 140.959768, Mass diff -0.001 (0 ppm), Formula C2H6OPS2", "142.99275": "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES S=P(O)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True", "154.99849": "Theoretical m/z 154.998917, Mass diff 0 (0 ppm), Formula C7H7S2", "157.00861": "Theoretical m/z 157.008827, Mass diff 0 (0 ppm), Formula C3H10O3PS", "171.02641": "Theoretical m/z 171.026846, Mass diff 0 (0 ppm), Formula C11H7S", "183.02695": "Theoretical m/z 183.0263, Mass diff 0.001 (3.55 ppm), SMILES S(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C12H10S-3H]+, Rule of HR True", "187.02121": "Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS", "199.02151": "Theoretical m/z 199.021219, Mass diff 0 (1.46 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-3H]+, Rule of HR True", "201.03729": "Theoretical m/z 201.036869, Mass diff 0 (2.1 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-H]+, Rule of HR True", "211.03268": "Theoretical m/z 211.032278, Mass diff -0.001 (0 ppm), Formula C3H17O4P2S", "215.01689": "Theoretical m/z 215.016122, Mass diff 0.001 (3.57 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-3H]+, Rule of HR True", "217.03214": "Theoretical m/z 217.031772, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-H]+, Rule of HR True", "218.98798": "Theoretical m/z 218.988091, Mass diff 0 (0 ppm), Formula C7H8O4PS", "219.02972": "Theoretical m/z 219.029348, Mass diff -0.001 (0 ppm), Formula C11H7O5", "230.99336": "Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2", "233.00958": "Theoretical m/z 233.010484, Mass diff 0 (0 ppm), Formula C2H18O4PS3", "247.02538": "Theoretical m/z 247.026134, Mass diff 0 (0 ppm), Formula C3H20O4PS3", "262.99268": "Theoretical m/z 262.993177, Mass diff 0 (0 ppm), Formula C12H8O3PS", "278.98856": "Theoretical m/z 278.988091, Mass diff -0.001 (0 ppm), Formula C12H8O4PS", "293.00336": "Theoretical m/z 293.003741, Mass diff 0 (0 ppm), Formula C13H10O4PS", "294.96494": "Theoretical m/z 294.965248, Mass diff 0 (0 ppm), Formula C12H8O3PS2", "296.99844": "Theoretical m/z 296.998656, Mass diff 0 (0 ppm), Formula C12H10O5PS", "311.01453": "Theoretical m/z 311.015175, Mass diff 0 (0 ppm), Formula C14H16PS3", "313.01282": "Theoretical m/z 313.01164, Mass diff 0.001 (3.77 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)OC, Annotation [C13H13O3PS2+H]+, Rule of HR True", "341.00787": "Theoretical m/z 341.00658, Mass diff 0.001 (3.78 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)(OC)OC, Annotation [C14H15O4PS2-H]+, Rule of HR True", "357.03922": "Theoretical m/z 357.038413, Mass diff -0.001 (0 ppm), Formula C15H18O4PS2"}, "num_peaks": "44", "compound_name": "Temephos", "retention_time": 7.736881, "precursor_mz": 466.9978, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[124.98233, 218400.0], [125.00596, 124192.0], [127.01563, 590561.0], [139.02167, 79978.0], [139.05467, 105470.0], [140.95975, 428071.0], [142.99275, 7482486.0], [154.99849, 619650.0], [157.00861, 365474.0], [171.02641, 502869.0], [172.03448, 151150.0], [183.02695, 176056.0], [184.03453, 206568.0], [187.02121, 240339.0], [199.02151, 245544.0], [200.02902, 385101.0], [201.03729, 198527.0], [211.03268, 88063.0], [215.01689, 538632.0], [217.03214, 259530.0], [218.98798, 87371.0], [219.02972, 94609.0], [230.99336, 108101.0], [232.03233, 244260.0], [233.00958, 88058.0], [247.02538, 224924.0], [248.03291, 127038.0], [261.98486, 132283.0], [262.99268, 185876.0], [264.00052, 186556.0], [278.98856, 208891.0], [293.00336, 81563.0], [293.99384, 84250.0], [294.96494, 87413.0], [296.99844, 481380.0], [298.0065, 151600.0], [311.01453, 119733.0], [313.01282, 181581.0], [327.99893, 299098.0], [341.00787, 2218540.0], [342.01566, 293721.0], [356.03104, 227870.0], [357.03922, 75786.0], [387.9765, 125383.0]]}, {"scannumber": "1625", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C4H8O4Cl3P", "inchikey": "NFACJZMKEDPNKN-VKHMYHEASA-N", "smiles": "COP(=O)(C(C(Cl)(Cl)Cl)O)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"97.00512": "Theoretical m/z 97.004911, Mass diff 0 (2.15 ppm), SMILES O=P(O)OC, Annotation [CH5O3P+H]+, Rule of HR True", "112.99994": "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P", "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)CO, Annotation [C2H7O4P+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Trichlorfon", "retention_time": 2.242985, "precursor_mz": 256.9308, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[93.01007, 104589.0], [97.00512, 72293.0], [112.99994, 32292.0], [127.01563, 3150219.0]]}, {"scannumber": "2002", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H18NO4PS2", "inchikey": "LESVOLZBIFDZGS-ZETCQYMHSA-N", "smiles": "CN=C(C(SCCSP(=O)(OC)OC)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"118.03215": "Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True", "146.06366": "Theoretical m/z 146.063404, Mass diff 0 (1.75 ppm), SMILES OC(=NC)C(SCC)C, Annotation [C6H13NOS-H]+, Rule of HR True", "288.04907": "Theoretical m/z 288.04875, Mass diff 0 (1.11 ppm), SMILES O=P(OC)(OC)SCCSC(C(O)=NC)C, Annotation [C8H18NO4PS2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Vamidothion", "retention_time": 2.914602, "precursor_mz": 288.0491, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[118.03215, 464396.0], [146.06366, 10321336.0], [288.04907, 1456244.0]]}, {"scannumber": "1209", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C7H14N2O4S", "inchikey": "YRRKLBAKDXSTNC-UHFFFAOYSA-N", "smiles": "CN=C(ON=CC(S(=O)(=O)C)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.06018": "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True", "106.03234": "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS", "120.04782": "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS", "148.04301": "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C=N)(C)C, Annotation [C5H11NO2S-H]+, Rule of HR True", "166.05334": "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C=NO)(C)C, Annotation [C5H11NO3S+H]+, Rule of HR True", "223.07454": "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C=NOC(O)=NC)(C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Aldicarb sulfone", "retention_time": 1.483623, "precursor_mz": 223.075, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.06018, 763151.0], [106.03234, 330646.0], [120.04782, 16624.0], [148.03964, 11931.0], [148.04301, 1170924.0], [166.05334, 738329.0], [208.9567, 12192.0], [223.06381, 99297.0], [223.07454, 90546.0]]}, {"scannumber": "4766", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H30N2O5S", "inchikey": "FYZBOYWSHKHDMT-UHFFFAOYSA-N", "smiles": "CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"90.03748": "Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True", "102.00096": "Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS", "109.02874": "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True", "111.08049": "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O", "112.07591": "Theoretical m/z 112.075693, Mass diff 0 (1.94 ppm), SMILES O=CCCNC(C)C, Annotation [C6H13NO-3H]+, Rule of HR True", "115.05431": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.07085": "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES O=C(OCC)CCN, Annotation [C5H11NO2-H]+, Rule of HR True", "125.00558": "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS", "133.0649": "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True", "137.05998": "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True", "143.04921": "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O", "149.04198": "Theoretical m/z 149.042496, Mass diff 0 (0 ppm), Formula C9H9S", "153.0369": "Theoretical m/z 153.037411, Mass diff 0 (0 ppm), Formula C8H9OS", "158.11797": "Theoretical m/z 158.117557, Mass diff 0 (2.61 ppm), SMILES O=C(OCC)CCNC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True", "161.06012": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", "162.0676": "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False", "167.01654": "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S", "167.05246": "Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS", "171.0114": "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S", "177.03709": "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS", "195.04765": "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"}, "num_peaks": "22", "compound_name": "Benfuracarb", "retention_time": 7.163228, "precursor_mz": 411.1956, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.03748, 30498.0], [102.00096, 69259.0], [109.02874, 31641.0], [111.08049, 29319.0], [112.07591, 44046.0], [115.05431, 43630.0], [116.07085, 30236.0], [125.00558, 53990.0], [133.0649, 58728.0], [137.05998, 23811.0], [143.04921, 51685.0], [144.05734, 107852.0], [149.04198, 61180.0], [153.0369, 175741.0], [158.11797, 70456.0], [161.06012, 99721.0], [162.0676, 971826.0], [167.01654, 45521.0], [167.05246, 131346.0], [171.0114, 23364.0], [177.03709, 172641.0], [195.04765, 2265269.0]]}, {"scannumber": "1209", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C7H14N2O4S", "inchikey": "CTJBHIROCMPUKL-HOITVRGQSA-N", "smiles": "CN=C(ON=C(C(S(=O)(=O)C)C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.06018": "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True", "106.03234": "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS", "120.04782": "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS", "148.04301": "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C(=N)C)C, Annotation [C5H11NO2S-H]+, Rule of HR True", "166.05334": "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C(=NO)C)C, Annotation [C5H11NO3S+H]+, Rule of HR True", "223.07454": "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C(=NOC(O)=NC)C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Butoxycarboxim", "retention_time": 1.483623, "precursor_mz": 223.075, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.06018, 763151.0], [106.03234, 330646.0], [120.04782, 16624.0], [148.03964, 11931.0], [148.04301, 1170924.0], [166.05334, 738329.0], [208.9567, 12192.0], [223.06381, 99297.0], [223.07454, 90546.0]]}, {"scannumber": "4928", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H26N2O5S", "inchikey": "HAWJXYBZNNRMNO-UHFFFAOYSA-N", "smiles": "CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"87.02665": "Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S", "90.03748": "Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS", "91.05442": "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04954": "Theoretical m/z 95.049139, Mass diff 0 (4.22 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "97.01102": "Theoretical m/z 97.011196, Mass diff 0 (0 ppm), Formula C5H5S", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-H]+, Rule of HR True", "107.08593": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "109.02874": "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True", "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True", "111.0808": "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06246": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.07032": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06524": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.03665": "Theoretical m/z 122.036233, Mass diff 0 (3.42 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2]+, Rule of HR False", "123.04434": "Theoretical m/z 123.044058, Mass diff 0 (2.29 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2+H]+, Rule of HR True", "125.00596": "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS", "131.04935": "Theoretical m/z 131.049142, Mass diff 0 (1.59 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-3H]+, Rule of HR True", "133.0649": "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True", "134.07285": "Theoretical m/z 134.072617, Mass diff 0 (1.74 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O]+, Rule of HR False", "135.08093": "Theoretical m/z 135.080442, Mass diff 0 (3.61 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O+H]+, Rule of HR True", "137.05998": "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True", "139.02167": "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS", "139.05775": "Theoretical m/z 139.058146, Mass diff 0 (0 ppm), Formula C8H11S", "143.04967": "Theoretical m/z 143.04969, Mass diff -0.001 (0 ppm), Formula C10H7O", "145.0649": "Theoretical m/z 145.064788, Mass diff 0 (0.77 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True", "146.07314": "Theoretical m/z 146.072623, Mass diff 0.001 (3.54 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-2H]+, Rule of HR False", "147.04451": "Theoretical m/z 147.044061, Mass diff 0 (3.05 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-3H]+, Rule of HR True", "147.08089": "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True", "149.00584": "Theoretical m/z 149.006111, Mass diff 0 (0 ppm), Formula C8H5OS", "149.04247": "Theoretical m/z 149.042496, Mass diff -0.001 (0 ppm), Formula C9H9S", "149.06004": "Theoretical m/z 149.059711, Mass diff 0 (2.21 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-H]+, Rule of HR True", "153.00082": "Theoretical m/z 153.001025, Mass diff 0 (0 ppm), Formula C7H5O2S", "153.0374": "Theoretical m/z 153.037411, Mass diff -0.001 (0 ppm), Formula C8H9OS", "161.06012": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", "162.0676": "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False", "163.07562": "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-H]+, Rule of HR True", "164.08348": "Theoretical m/z 164.083176, Mass diff 0 (1.85 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2]+, Rule of HR False", "165.09103": "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2+H]+, Rule of HR True", "167.01654": "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S", "167.05304": "Theoretical m/z 167.053061, Mass diff -0.001 (0 ppm), Formula C9H11OS", "171.0114": "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S", "177.03709": "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS", "195.04765": "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"}, "num_peaks": "49", "compound_name": "Furathiocarb", "retention_time": 7.19165, "precursor_mz": 383.1642, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.02665, 170322.0], [90.03748, 426298.0], [91.05442, 232061.0], [95.04954, 175219.0], [97.01102, 504855.0], [105.0702, 848188.0], [107.04936, 404555.0], [107.08593, 329012.0], [109.02874, 370826.0], [109.0651, 289619.0], [111.0808, 200502.0], [115.05464, 651489.0], [116.06246, 367386.0], [117.07032, 300497.0], [118.07793, 135317.0], [121.06524, 216247.0], [122.03665, 593314.0], [123.04434, 862460.0], [125.00596, 4842440.0], [131.04935, 572523.0], [133.0649, 1461373.0], [134.01871, 277355.0], [134.07285, 254631.0], [135.08093, 991426.0], [137.05998, 186090.0], [139.02167, 356706.0], [139.05775, 475631.0], [143.04967, 427124.0], [144.05734, 1163702.0], [145.0649, 273080.0], [146.07314, 822073.0], [147.04451, 460929.0], [147.08089, 234097.0], [149.00584, 154496.0], [149.04247, 1446405.0], [149.06004, 3536863.0], [153.00082, 192002.0], [153.0374, 1282857.0], [161.06012, 1492726.0], [162.0676, 9461931.0], [163.07562, 216378.0], [164.08348, 6924294.0], [165.09103, 228313.0], [167.01654, 354658.0], [167.05304, 10929155.0], [171.0114, 128914.0], [177.03709, 3978125.0], [180.02414, 213051.0], [195.04765, 11849349.0]]}, {"scannumber": "3333", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H11N3OS", "inchikey": "RRVIAQKBTUQODI-UHFFFAOYSA-N", "smiles": "CN=C(N(c1nc2c(s1)cccc2)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "109.01102": "Theoretical m/z 109.010646, Mass diff 0 (3.43 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True", "124.02193": "Theoretical m/z 124.021549, Mass diff 0 (3.07 ppm), SMILES SC=1C=CC=CC1N, Annotation [C6H7NS-H]+, Rule of HR True", "163.03316": "Theoretical m/z 163.032444, Mass diff 0.001 (4.39 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S-H]+, Rule of HR True", "165.04836": "Theoretical m/z 165.048094, Mass diff 0 (1.61 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Methabenzthiazuron", "retention_time": 6.711947, "precursor_mz": 222.0702, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 456372.0], [109.01102, 367319.0], [123.01394, 375280.0], [124.02193, 2568680.0], [132.06825, 123566.0], [150.02492, 9399192.0], [163.03316, 152108.0], [165.04836, 9598566.0]]}, {"scannumber": "1984", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H16N4OS", "inchikey": "HBPDKDSFLXWOAE-UHFFFAOYSA-N", "smiles": "CN=C(N(c1nnc(s1)C(C)(C)C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"88.0219": "Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True", "89.01719": "Theoretical m/z 89.016796, Mass diff 0 (4.43 ppm), SMILES N=C(S)NC, Annotation [C2H6N2S-H]+, Rule of HR True", "101.04233": "Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027693, Mass diff 0 (1.79 ppm), SMILES N=1N=C(SC1)NC, Annotation [C3H5N3S+H]+, Rule of HR True", "141.04826": "Theoretical m/z 141.048099, Mass diff 0 (1.14 ppm), SMILES N=1N=C(SC1)C(C)(C)C, Annotation [C6H10N2S-H]+, Rule of HR True", "142.04346": "Theoretical m/z 142.043344, Mass diff 0 (0.82 ppm), SMILES N=CSCN(C=NC)C, Annotation [C5H11N3S-3H]+, Rule of HR True", "156.05936": "Theoretical m/z 156.058994, Mass diff 0 (2.35 ppm), SMILES N=1N=C(SC1N)C(C)(C)C, Annotation [C6H11N3S-H]+, Rule of HR True", "172.09081": "Theoretical m/z 172.0903, Mass diff 0.001 (2.97 ppm), SMILES N=1N=C(SC1NC)C(C)(C)C, Annotation [C7H13N3S+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Tebuthiuron", "retention_time": 4.241355, "precursor_mz": 229.1121, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[88.0219, 230604.0], [89.01719, 2030070.0], [101.04233, 435137.0], [116.0279, 20609154.0], [141.04826, 319289.0], [142.04346, 1851694.0], [156.05936, 1133851.0], [157.06721, 6762498.0], [172.09081, 12592908.0]]}, {"scannumber": "2185", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H8N4OS", "inchikey": "HFCYZXMHUIHAQI-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccccc1)Nc1cnns1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "102.0123": "Theoretical m/z 102.012045, Mass diff 0 (2.5 ppm), SMILES N1=NC=C(S1)N, Annotation [C2H3N3S+H]+, Rule of HR True", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "127.99126": "Theoretical m/z 127.991302, Mass diff 0 (0.32 ppm), SMILES N=C(O)NC(SN)=C, Annotation [C3H7N3OS-5H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Thidiazuron", "retention_time": 4.909884, "precursor_mz": 221.0497, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.04957, 154355.0], [94.0652, 188105.0], [95.04929, 172328.0], [102.0123, 2547264.0], [105.04477, 127605.0], [120.04464, 76344.0], [127.99126, 615346.0]]}, {"scannumber": "2307", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2S", "inchikey": "HEZNVIYQEUHLNI-UHFFFAOYSA-N", "smiles": "CCSCc1ccccc1OC(=NC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC=1C=CC=CC1C, Annotation [C7H8O-H]+, Rule of HR True", "120.08101": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "134.0966": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"}, "num_peaks": "6", "compound_name": "Ethiofencarb", "retention_time": 5.074083, "precursor_mz": 226.09, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.04929, 42106.0], [105.04477, 32913.0], [107.04936, 243964.0], [120.08101, 4266.0], [134.0966, 5759.0], [147.93529, 2678.0]]}, {"scannumber": "2724", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2S", "inchikey": "YFBPRJGDJKVWAH-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cc(C)c(c(c1)C)SC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"121.06488": "Theoretical m/z 121.064792, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O-H]+, Rule of HR True", "122.07284": "Theoretical m/z 122.072617, Mass diff 0 (1.82 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O]+, Rule of HR False", "169.06853": "Theoretical m/z 169.068159, Mass diff 0 (2.19 ppm), SMILES OC=1C=C(C(SC)=C(C1)C)C, Annotation [C9H12OS+H]+, Rule of HR True", "226.08951": "Theoretical m/z 226.089628, Mass diff 0 (0.52 ppm), SMILES OC(=NC)OC=1C=C(C(SC)=C(C1)C)C, Annotation [C11H15NO2S+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Methiocarb", "retention_time": 6.352629, "precursor_mz": 226.0899, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[121.06488, 799606.0], [122.07284, 96691.0], [169.06853, 4882474.0], [226.08951, 145633.0]]}, {"scannumber": "1753", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H15NO3", "inchikey": "DUEPRVBVGDRKAG-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cccc2c1OC(C2)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05442": "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "105.03379": "Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True", "119.04944": "Theoretical m/z 119.049142, Mass diff 0 (2.5 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.04434": "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OCOC=1C=CC=CC1, Annotation [C7H8O2-H]+, Rule of HR True", "137.05997": "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES OCOC1=CC=CC(=C1)C, Annotation [C8H10O2-H]+, Rule of HR True", "147.08089": "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Carbofuran", "retention_time": 4.14677, "precursor_mz": 222.1128, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05442, 804154.0], [95.04929, 737907.0], [105.03379, 225770.0], [105.04506, 153330.0], [111.04436, 105844.0], [119.04944, 164758.0], [119.0857, 227890.0], [123.04434, 10121862.0], [137.05997, 448261.0], [147.08089, 104307.0]]}, {"scannumber": "4866", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H15N2O2Cl", "inchikey": "IVUXTESCPZUGJC-UHFFFAOYSA-N", "smiles": "Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"94.04169": "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "118.06519": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.07315": "Theoretical m/z 119.073499, Mass diff 0 (0 ppm), Formula C8H9N", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "126.99488": "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.01042": "Theoretical m/z 129.010176, Mass diff 0 (1.89 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True", "139.00583": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "146.06033": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "147.06796": "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "154.06534": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "155.07309": "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N", "163.03091": "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl", "163.08679": "Theoretical m/z 163.086582, Mass diff 0 (1.28 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O-H]+, Rule of HR True", "175.03131": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "182.05989": "Theoretical m/z 182.060037, Mass diff 0 (0.81 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-3H]+, Rule of HR True", "183.06813": "Theoretical m/z 183.067862, Mass diff 0 (1.46 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-2H]+, Rule of HR False", "190.04181": "Theoretical m/z 190.042352, Mass diff 0 (0 ppm), Formula C11H9ClN", "191.02574": "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO", "211.06313": "Theoretical m/z 211.062781, Mass diff 0 (1.65 ppm), SMILES O=CNC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C13H11NO2-2H]+, Rule of HR False", "218.03699": "Theoretical m/z 218.036716, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO-H]+, Rule of HR True", "219.04449": "Theoretical m/z 219.044541, Mass diff 0 (0.23 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO]+, Rule of HR False", "246.03224": "Theoretical m/z 246.031635, Mass diff 0.001 (2.46 ppm), SMILES O=CNC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1, Annotation [C13H10ClNO2-H]+, Rule of HR True"}, "num_peaks": "34", "compound_name": "Chloroxuron", "retention_time": 6.824893, "precursor_mz": 291.09, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[94.04169, 27706.0], [98.99973, 58512.0], [106.06546, 243512.0], [118.06519, 562204.0], [119.07315, 45536.0], [120.081, 78773.0], [126.99488, 83528.0], [128.06239, 310868.0], [129.01042, 87060.0], [139.00583, 288886.0], [145.0649, 99810.0], [146.06033, 24021.0], [147.06796, 35662.0], [149.01559, 36207.0], [152.00261, 21619.0], [154.06534, 101982.0], [155.06065, 198243.0], [155.07309, 108829.0], [163.03091, 1196885.0], [163.08679, 138657.0], [164.09476, 19883.0], [168.05711, 61850.0], [173.50755, 33783.0], [175.03131, 42262.0], [182.05989, 34322.0], [183.06813, 160230.0], [190.04181, 279261.0], [191.02574, 49125.0], [211.06313, 28451.0], [218.03699, 1977628.0], [219.04449, 20961.0], [233.15379, 75598.0], [246.03224, 40845.0], [249.18484, 96150.0]]}, {"scannumber": "2586", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H13N2OCl", "inchikey": "JXCGFZXSOMJFOA-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccc(c(c1)Cl)C)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03883": "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "104.04956": "Theoretical m/z 104.049478, Mass diff 0 (0.79 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-3H]+, Rule of HR True", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "105.05748": "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-2H]+, Rule of HR False", "113.01541": "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "125.01533": "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True", "132.04463": "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True", "133.05254": "Theoretical m/z 133.052222, Mass diff 0 (2.39 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-2H]+, Rule of HR False", "140.02612": "Theoretical m/z 140.026157, Mass diff 0 (0.26 ppm), SMILES ClC1=CC(N)=CC=C1C, Annotation [C7H8ClN-H]+, Rule of HR True", "153.02165": "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2", "168.02145": "Theoretical m/z 168.021076, Mass diff 0 (2.23 ppm), SMILES ClC1=CC(N=CO)=CC=C1C, Annotation [C8H8ClNO-H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Chlortoluron", "retention_time": 5.193264, "precursor_mz": 213.0795, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03883, 57032.0], [95.04929, 125786.0], [96.04461, 17062.0], [98.99973, 31149.0], [104.04956, 355337.0], [105.04477, 72262.0], [105.05748, 49060.0], [113.01541, 282031.0], [125.01533, 380427.0], [132.04463, 44913.0], [133.05254, 86668.0], [140.02612, 1662428.0], [153.02165, 91587.0], [168.02145, 83345.0]]}, {"scannumber": "2273", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H22N2O", "inchikey": "DQZCVNGCTZLGAQ-UHFFFAOYSA-N", "smiles": "CN(C(=NC1CCCCCCC1)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.07108": "Theoretical m/z 89.070936, Mass diff 0 (1.62 ppm), SMILES N=C(O)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True", "111.11694": "Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Cycluron", "retention_time": 5.00998, "precursor_mz": 199.1809, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.07108, 1303776.0], [111.11694, 18709.0], [147.92079, 14411.0], [147.93768, 15209.0]]}, {"scannumber": "3582", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H21NO4", "inchikey": "LNJNFVJKDJYTEU-UHFFFAOYSA-N", "smiles": "CCOc1cc(ccc1OCC)N=C(OC(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"152.07103": "Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True", "180.06563": "Theoretical m/z 180.065525, Mass diff 0 (0.58 ppm), SMILES OC(O)=NC1=CC=C(OCC)C=C1, Annotation [C9H11NO3-H]+, Rule of HR True", "180.10194": "Theoretical m/z 180.101911, Mass diff 0 (0.16 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C)C, Annotation [C10H13NO2+H]+, Rule of HR True", "198.0762": "Theoretical m/z 198.076078, Mass diff 0 (0.61 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(O)=C1, Annotation [C9H11NO4+H]+, Rule of HR True", "208.09682": "Theoretical m/z 208.09682, Mass diff 0 (0 ppm), SMILES OC=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO3-H]+, Rule of HR True", "226.10776": "Theoretical m/z 226.107389, Mass diff 0 (1.64 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO4+H]+, Rule of HR True", "268.15411": "Theoretical m/z 268.154341, Mass diff 0 (0.86 ppm), SMILES OC(=NC1=CC=C(OCC)C(OCC)=C1)OC(C)C, Annotation [C14H21NO4+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Diethofencarb", "retention_time": 6.124817, "precursor_mz": 268.1547, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[152.07103, 98482.0], [180.06563, 117586.0], [180.10194, 441784.0], [198.0762, 507187.0], [208.09682, 172166.0], [226.10776, 6612320.0], [268.15411, 115526.0]]}, {"scannumber": "5619", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9N2O2ClF2", "inchikey": "QQQYTWIFVNKMRW-UHFFFAOYSA-N", "smiles": "O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"141.01498": "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O", "158.04167": "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True", "311.03952": "Theoretical m/z 311.03935, Mass diff 0 (0.55 ppm), SMILES O=C(N=C(O)C=1C(F)=CC=CC1F)NC2=CC=C(Cl)C=C2, Annotation [C14H9ClF2N2O2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Diflubenzuron", "retention_time": 6.959446, "precursor_mz": 311.0396, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[141.01498, 340685.0], [158.04167, 9035608.0], [311.03952, 2283440.0]]}, {"scannumber": "3192", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10N2OCl2", "inchikey": "XMTQQYYKAHVGBJ-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"123.99487": "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00295": "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False", "132.96072": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "159.97182": "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "172.96721": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "187.96654": "Theoretical m/z 187.966449, Mass diff 0 (0.48 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Diuron", "retention_time": 5.711479, "precursor_mz": 233.0248, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[123.99487, 30141.0], [125.00295, 82231.0], [132.96072, 233186.0], [151.03258, 25890.0], [152.99777, 66942.0], [159.97182, 940217.0], [172.96721, 73012.0], [187.96654, 38425.0]]}, {"scannumber": "1320", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H13NO4", "inchikey": "SDKQRNRRDYRQKY-UHFFFAOYSA-N", "smiles": "CN=C(Oc1ccccc1C1OCCO1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "123.04434": "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC=1C=CC=CC1CO, Annotation [C7H8O2-H]+, Rule of HR True", "162.05486": "Theoretical m/z 162.054956, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True", "167.07042": "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC=1C=CC=CC1C2OCCO2, Annotation [C9H10O3+H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Dioxacarb", "retention_time": 2.808769, "precursor_mz": 224.092, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.04929, 26554.0], [123.04434, 805609.0], [162.05486, 264649.0], [167.07042, 1519113.0], [208.95668, 21966.0], [224.12801, 18664.0]]}, {"scannumber": "1667", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H13NO4", "inchikey": "XEGGRYVFLWGFHI-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cccc2c1OC(O2)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"109.02843": "Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True", "167.07042": "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC1=CC=CC=2OC(OC12)(C)C, Annotation [C9H10O3+H]+, Rule of HR True", "224.092": "Theoretical m/z 224.091734, Mass diff 0 (1.19 ppm), SMILES OC(=NC)OC1=CC=CC=2OC(OC12)(C)C, Annotation [C11H13NO4+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Bendiocarb", "retention_time": 4.036841, "precursor_mz": 224.092, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[109.02843, 576717.0], [167.07042, 2075283.0], [224.092, 50305.0], [224.12801, 22894.0]]}, {"scannumber": "2735", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H17NO2", "inchikey": "DIRFUJHNVNOBMY-VIFPVBQESA-N", "smiles": "CCC(c1ccccc1OC(=NC)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "151.1118": "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC=CC1C(C)CC, Annotation [C10H14O+H]+, Rule of HR True", "152.07103": "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True", "208.13309": "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)CC, Annotation [C12H17NO2+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Fenobucarb", "retention_time": 5.279047, "precursor_mz": 208.1339, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.04929, 2304002.0], [151.1118, 339052.0], [152.07103, 1283617.0], [208.13309, 261671.0], [208.15242, 67196.0]]}, {"scannumber": "7794", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H11N2O3ClF6", "inchikey": "RYLHNOVXKPXDIP-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"140.03102": "Theoretical m/z 140.030628, Mass diff 0 (2.8 ppm), SMILES FC1=CC=CC(F)=C1C=N, Annotation [C7H5F2N-H]+, Rule of HR True", "141.01498": "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O", "158.04167": "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True", "306.03055": "Theoretical m/z 306.030348, Mass diff 0 (0.66 ppm), SMILES FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N, Annotation [C13H8ClF4NO+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Flufenoxuron", "retention_time": 7.258582, "precursor_mz": 489.044, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[140.03102, 198040.0], [141.01498, 8731300.0], [141.02489, 125031.0], [158.04167, 5469943.0], [306.03055, 226666.0], [326.76685, 460767.0], [328.76389, 301405.0], [407.68225, 401379.0], [409.68002, 103253.0]]}, {"scannumber": "1879", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H11N2OF3", "inchikey": "RZILCCPWPBTYDO-UHFFFAOYSA-N", "smiles": "OC(=Nc1cccc(c1)C(F)(F)F)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"133.02617": "Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3", "140.03056": "Theoretical m/z 140.030633, Mass diff 0 (0.52 ppm), SMILES FC(F)C=1C=CC=C(N)C1, Annotation [C7H7F2N-3H]+, Rule of HR True", "141.02579": "Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2", "145.02599": "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True", "160.037": "Theoretical m/z 160.036853, Mass diff 0 (0.92 ppm), SMILES FC(F)(F)C=1C=CC=C(N)C1, Annotation [C7H6F3N-H]+, Rule of HR True", "163.0365": "Theoretical m/z 163.037074, Mass diff 0 (0 ppm), Formula C7H6F3O", "168.02554": "Theoretical m/z 168.025552, Mass diff 0 (0.07 ppm), SMILES FC(F)C=1C=CC=C(N=CO)C1, Annotation [C8H7F2NO-3H]+, Rule of HR True", "173.03194": "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2", "178.04784": "Theoretical m/z 178.047974, Mass diff 0 (0 ppm), Formula C7H7F3NO", "188.03226": "Theoretical m/z 188.031772, Mass diff 0 (2.59 ppm), SMILES FC(F)(F)C=1C=CC=C(N=CO)C1, Annotation [C8H6F3NO-H]+, Rule of HR True", "192.06305": "Theoretical m/z 192.063624, Mass diff 0 (0 ppm), Formula C8H9F3NO"}, "num_peaks": "14", "compound_name": "Fluometuron", "retention_time": 4.295248, "precursor_mz": 233.0903, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[133.02617, 72647.0], [140.03056, 412576.0], [141.02579, 30382.0], [145.02599, 1001995.0], [148.03093, 43335.0], [160.03375, 16242.0], [160.037, 1435798.0], [163.0365, 19807.0], [168.02554, 576288.0], [173.03194, 272722.0], [173.50755, 34131.0], [178.04784, 113811.0], [188.03226, 109696.0], [192.06305, 82452.0]]}, {"scannumber": "3521", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H10N3OCl", "inchikey": "GPXLRLUVLMHHIK-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccccc1)Nc1ccnc(c1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"93.04498": "Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "111.05567": "Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O", "129.02182": "Theoretical m/z 129.021406, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC(N)=C1, Annotation [C5H5ClN2+H]+, Rule of HR True", "155.00107": "Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O"}, "num_peaks": "6", "compound_name": "Forchlorfenuron", "retention_time": 6.068144, "precursor_mz": 248.0593, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[93.04498, 1144138.0], [94.06544, 222850.0], [111.05567, 15214406.0], [129.02182, 20609304.0], [137.03458, 1954463.0], [155.00107, 2962225.0]]}, {"scannumber": "1109", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H15NO4", "inchikey": "RHSUJRQZTQNSLL-JTQLQIEISA-N", "smiles": "CN=C(Oc1cccc2c1OC(C2O)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"135.08051": "Theoretical m/z 135.080448, Mass diff 0 (0.46 ppm), SMILES O(C=1C=CC=CC1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True", "163.07562": "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1C=2C=CC=CC2OC1(C)C, Annotation [C10H12O2-H]+, Rule of HR True", "181.08611": "Theoretical m/z 181.08592, Mass diff 0 (1.05 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C10H12O3+H]+, Rule of HR True", "207.06541": "Theoretical m/z 207.065734, Mass diff 0 (0 ppm), Formula C11H11O4", "220.09669": "Theoretical m/z 220.09682, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C12H15NO3-H]+, Rule of HR True", "238.10802": "Theoretical m/z 238.107389, Mass diff 0.001 (2.65 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C12H15NO4+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "3-Hydroxycarbofuran", "retention_time": 2.534817, "precursor_mz": 238.1075, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[135.08051, 61121.0], [163.07562, 1270756.0], [181.08611, 3459316.0], [207.06541, 67306.0], [208.95668, 38515.0], [220.09669, 446913.0], [238.10802, 398788.0]]}, {"scannumber": "7519", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H17N3O7ClF3", "inchikey": "VBCVPMMZEGZULK-NRFANRHFSA-N", "smiles": "COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"104.04956": "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N", "127.04175": "Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N", "128.06201": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "132.04463": "Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO", "134.0237": "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2", "137.0152": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "142.06526": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C2C(=C1)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True", "150.0106": "Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "160.05058": "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O", "162.01057": "Theoretical m/z 162.010507, Mass diff 0 (0.39 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-3H]+, Rule of HR True", "163.01862": "Theoretical m/z 163.018332, Mass diff 0 (1.77 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-2H]+, Rule of HR False", "163.03091": "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl", "164.02652": "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-H]+, Rule of HR True", "165.03412": "Theoretical m/z 165.033982, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN]+, Rule of HR False", "167.0258": "Theoretical m/z 167.025821, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C2C(=C1)CC(O)C2, Annotation [C9H9ClO-H]+, Rule of HR True", "168.02145": "Theoretical m/z 168.022072, Mass diff 0 (0 ppm), Formula C3H4F2N3O3", "174.99464": "Theoretical m/z 174.994521, Mass diff 0 (0.68 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-5H]+, Rule of HR True", "177.01054": "Theoretical m/z 177.010171, Mass diff 0 (2.08 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-3H]+, Rule of HR True", "177.03394": "Theoretical m/z 177.03404, Mass diff 0 (0 ppm), Formula C13H5O", "179.02611": "Theoretical m/z 179.025821, Mass diff 0 (1.61 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-H]+, Rule of HR True", "180.02089": "Theoretical m/z 180.021076, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO-H]+, Rule of HR True", "182.03682": "Theoretical m/z 182.036726, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO+H]+, Rule of HR True", "189.02151": "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2", "190.00526": "Theoretical m/z 190.005416, Mass diff 0 (0.82 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-5H]+, Rule of HR True", "190.04744": "Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6", "194.03688": "Theoretical m/z 194.036716, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-H]+, Rule of HR True", "195.02061": "Theoretical m/z 195.02074, Mass diff 0 (0.67 ppm), SMILES O=CC1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO2-H]+, Rule of HR True", "203.01863": "Theoretical m/z 203.018866, Mass diff 0 (1.16 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False", "204.00897": "Theoretical m/z 204.008496, Mass diff 0 (2.33 ppm), SMILES ClC=1C=CC=2C3=NNCOC3CC2C1, Annotation [C10H9ClN2O-4H]+, Rule of HR False", "207.02065": "Theoretical m/z 207.02073, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C1CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO2-3H]+, Rule of HR True", "208.01628": "Theoretical m/z 208.015979, Mass diff 0 (1.44 ppm), SMILES O=CC1(O)C(=N)C2=CC=C(Cl)C=C2C1, Annotation [C10H8ClNO2-H]+, Rule of HR True", "215.04312": "Theoretical m/z 215.043474, Mass diff 0 (0 ppm), Formula C5H12ClN2O5", "217.01668": "Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O", "218.04218": "Theoretical m/z 218.042337, Mass diff 0 (0.72 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True", "219.03232": "Theoretical m/z 219.032516, Mass diff 0 (0 ppm), Formula C11H8ClN2O", "223.01553": "Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO3-3H]+, Rule of HR True"}, "num_peaks": "38", "compound_name": "Indoxacarb", "retention_time": 7.23968, "precursor_mz": 528.0795, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[104.04956, 303700.0], [127.04175, 99545.0], [128.06201, 117126.0], [132.04463, 290691.0], [134.0237, 264912.0], [137.0152, 94534.0], [142.06526, 75186.0], [149.01559, 214826.0], [150.0106, 1405054.0], [155.06065, 232073.0], [160.05058, 254333.0], [162.01057, 1521152.0], [163.01862, 86648.0], [163.03091, 132653.0], [164.02652, 208730.0], [165.03412, 90438.0], [167.0258, 357529.0], [168.02145, 1690027.0], [174.99464, 101678.0], [177.01054, 92638.0], [177.03394, 231314.0], [179.02611, 358184.0], [180.02089, 413839.0], [182.03682, 119810.0], [189.02151, 643960.0], [190.00526, 1446936.0], [190.04744, 486518.0], [194.03688, 93119.0], [195.02061, 551503.0], [203.01863, 7362278.0], [204.00897, 308332.0], [207.02065, 269934.0], [208.01628, 221573.0], [215.04312, 81774.0], [217.01668, 489943.0], [218.04218, 536326.0], [219.03232, 457473.0], [223.01553, 87858.0]]}, {"scannumber": "3798", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H28N2O3", "inchikey": "NWUWYYSKZYIQAE-WMCAAGNKSA-N", "smiles": "CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"116.07085": "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True", "117.10262": "Theoretical m/z 117.10224, Mass diff 0 (3.25 ppm), SMILES N=C(O)C(N)C(C)C, Annotation [C5H12N2O+H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=C(C=CC1C)CC, Annotation [C9H12-H]+, Rule of HR True", "144.06569": "Theoretical m/z 144.065515, Mass diff 0 (1.22 ppm), SMILES OC(=NCCO)OC(C)C, Annotation [C6H13NO3-3H]+, Rule of HR True", "158.11795": "Theoretical m/z 158.117557, Mass diff 0 (2.48 ppm), SMILES OC(=NCC(C)C)OC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True", "161.09248": "Theoretical m/z 161.09207, Mass diff 0 (2.55 ppm), SMILES N=C(O)CN=C(O)OC(C)C, Annotation [C6H12N2O3+H]+, Rule of HR True", "186.11298": "Theoretical m/z 186.113018, Mass diff -0.001 (0 ppm), Formula C9H16NO3", "203.13902": "Theoretical m/z 203.139021, Mass diff 0 (0 ppm), SMILES N=C(O)C(N=C(O)OC(C)C)C(C)C, Annotation [C9H18N2O3+H]+, Rule of HR True", "321.21719": "Theoretical m/z 321.217268, Mass diff 0 (0.24 ppm), SMILES OC(=NC(C(O)=NC(C1=CC=C(C=C1)C)C)C(C)C)OC(C)C, Annotation [C18H28N2O3+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Iprovalicarb", "retention_time": 6.291288, "precursor_mz": 321.218, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[116.07085, 2061421.0], [117.10262, 213026.0], [119.0857, 8088768.0], [144.06569, 976637.0], [158.11795, 349762.0], [161.09248, 110448.0], [186.11298, 1809182.0], [203.13902, 3619220.0], [321.21719, 658523.0]]}, {"scannumber": "2221", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H18N2O", "inchikey": "PUIYMUZLKQOUOZ-UHFFFAOYSA-N", "smiles": "O=C(N(C)C)Nc1ccc(cc1)C(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05442": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.0621": "Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-2H]+, Rule of HR False", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "105.06991": "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True", "106.06517": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.08563": "Theoretical m/z 107.085524, Mass diff 0 (0.99 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10+H]+, Rule of HR True", "108.08108": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.0651": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "115.05431": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06998": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.06519": "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-3H]+, Rule of HR True", "119.0606": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "119.07315": "Theoretical m/z 119.072951, Mass diff 0 (1.67 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-2H]+, Rule of HR False", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES O=CNC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "134.0966": "Theoretical m/z 134.096424, Mass diff 0 (1.31 ppm), SMILES NC1=CC=C(C=C1)C(C)C, Annotation [C9H13N-H]+, Rule of HR True", "137.09615": "Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O", "147.0919": "Theoretical m/z 147.092223, Mass diff 0 (0 ppm), Formula C9H11N2", "162.09142": "Theoretical m/z 162.091343, Mass diff 0 (0.48 ppm), SMILES O=CNC1=CC=C(C=C1)C(C)C, Annotation [C10H13NO-H]+, Rule of HR True", "165.10242": "Theoretical m/z 165.102232, Mass diff 0 (1.14 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O+H]+, Rule of HR True"}, "num_peaks": "27", "compound_name": "Isoproturon", "retention_time": 4.953308, "precursor_mz": 207.1494, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05442, 804905.0], [92.04957, 254047.0], [93.0575, 33128.0], [93.07003, 116103.0], [94.06519, 63492.0], [95.04929, 164116.0], [103.05439, 51947.0], [104.0621, 43995.0], [105.04477, 78368.0], [105.06991, 101627.0], [106.06517, 86652.0], [107.08415, 19657.0], [107.08563, 575392.0], [108.08108, 26529.0], [109.0651, 34575.0], [115.05431, 109513.0], [117.06998, 312366.0], [118.06519, 123299.0], [119.0606, 36796.0], [119.07315, 606574.0], [120.04464, 242145.0], [132.08089, 72884.0], [134.0966, 1730390.0], [137.09615, 58215.0], [147.0919, 129941.0], [162.09142, 42617.0], [165.10242, 74899.0]]}, {"scannumber": "3991", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10N2O2Cl2", "inchikey": "XKJMBINCVNINCA-UHFFFAOYSA-N", "smiles": "CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"123.99524": "Theoretical m/z 123.994851, Mass diff 0 (3.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00295": "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True", "127.0187": "Theoretical m/z 127.018327, Mass diff 0 (2.94 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False", "132.96072": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.00574": "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO", "153.02165": "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2", "159.97182": "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "160.97951": "Theoretical m/z 160.979356, Mass diff 0 (0.96 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N]+, Rule of HR False", "165.02161": "Theoretical m/z 165.021402, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(N=CNC)C=C1, Annotation [C8H9ClN2-3H]+, Rule of HR True", "167.0009": "Theoretical m/z 167.001215, Mass diff 0 (0 ppm), Formula C7H4ClN2O", "173.98759": "Theoretical m/z 173.987181, Mass diff 0 (2.35 ppm), SMILES ClC1=CC=C(N=C)C=C1Cl, Annotation [C7H5Cl2N+H]+, Rule of HR True", "181.0168": "Theoretical m/z 181.016321, Mass diff 0 (2.65 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1, Annotation [C8H9ClN2O-3H]+, Rule of HR True", "216.99352": "Theoretical m/z 216.993, Mass diff 0.001 (2.4 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1Cl, Annotation [C8H8Cl2N2O-H]+, Rule of HR True"}, "num_peaks": "17", "compound_name": "Linuron", "retention_time": 6.428301, "precursor_mz": 249.0202, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[123.99524, 160993.0], [125.00295, 934482.0], [126.01085, 53171.0], [127.0187, 34132.0], [132.96072, 2098030.0], [133.96875, 42332.0], [142.00574, 58394.0], [153.02165, 907640.0], [154.02942, 31975.0], [159.97182, 1453641.0], [160.97951, 1564652.0], [165.02161, 76894.0], [167.0009, 34764.0], [173.98759, 32777.0], [181.0168, 457538.0], [182.02429, 570846.0], [216.99352, 182540.0]]}, {"scannumber": "2948", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11N2O2Br", "inchikey": "WLFDQEVORAMCIM-UHFFFAOYSA-N", "smiles": "CON(C(=O)Nc1ccc(cc1)Br)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True", "91.04183": "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False", "92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "110.06014": "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO", "119.0606": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "131.06062": "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2", "142.94916": "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br", "147.05553": "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True", "169.95995": "Theoretical m/z 169.95998, Mass diff 0 (0.17 ppm), SMILES BrC1=CC=C(N)C=C1, Annotation [C6H6BrN-H]+, Rule of HR True", "183.97557": "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN", "226.98169": "Theoretical m/z 226.981449, Mass diff 0 (1.06 ppm), SMILES O=C(NC1=CC=C(Br)C=C1)NC, Annotation [C8H9BrN2O-H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Metobromuron", "retention_time": 5.555997, "precursor_mz": 259.0081, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.03403, 60649.0], [91.04183, 2389714.0], [92.04957, 214805.0], [93.0575, 47461.0], [110.06014, 105724.0], [119.0606, 1438162.0], [120.06829, 52547.0], [131.06062, 84354.0], [142.94916, 1281698.0], [147.05553, 745419.0], [148.06332, 717928.0], [169.95995, 3654354.0], [170.96819, 2866842.0], [183.97557, 70285.0], [226.98169, 352678.0]]}, {"scannumber": "2345", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11N2O2Cl", "inchikey": "LKJPSUCKSLORMF-UHFFFAOYSA-N", "smiles": "CON(C(=O)Nc1ccc(cc1)Cl)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True", "91.04183": "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "119.0606": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True", "127.01831": "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False", "131.06062": "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2", "140.02657": "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN", "141.02174": "Theoretical m/z 141.021951, Mass diff 0 (0 ppm), Formula C6H6ClN2", "147.05553": "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True", "183.03224": "Theoretical m/z 183.031971, Mass diff 0 (1.47 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1)NC, Annotation [C8H9ClN2O-H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Monolinuron", "retention_time": 5.086284, "precursor_mz": 215.0587, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.03403, 245033.0], [91.04183, 266487.0], [92.0498, 149734.0], [93.0575, 65470.0], [98.99973, 5081895.0], [100.00744, 171810.0], [119.0606, 1725493.0], [120.06829, 76212.0], [126.01085, 4292995.0], [127.01831, 4179362.0], [131.06062, 91755.0], [140.02657, 95768.0], [141.02174, 52283.0], [147.05553, 873918.0], [148.06332, 1071865.0], [183.03224, 448058.0]]}, {"scannumber": "6056", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H19NO4", "inchikey": "HJUFTIJOISQSKQ-UHFFFAOYSA-N", "smiles": "CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"88.03963": "Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True", "116.07085": "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NCC)OCC, Annotation [C5H11NO2-H]+, Rule of HR True", "256.09756": "Theoretical m/z 256.09682, Mass diff 0.001 (2.89 ppm), SMILES OC=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C15H15NO3-H]+, Rule of HR True", "302.13986": "Theoretical m/z 302.138685, Mass diff 0.001 (3.89 ppm), SMILES OC(=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1)OCC, Annotation [C17H19NO4+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Fenoxycarb", "retention_time": 7.007411, "precursor_mz": 302.1392, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[88.03963, 3398675.0], [116.07085, 7870537.0], [256.09756, 3714539.0], [302.13986, 4154405.0]]}, {"scannumber": "1173", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H12N2O", "inchikey": "XXOYNJXVWVNOOJ-UHFFFAOYSA-N", "smiles": "CN(C(=Nc1ccccc1)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Fenuron", "retention_time": 2.603287, "precursor_mz": 165.1026, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.94795, 13666.0], [92.04957, 465012.0], [93.0575, 10288.0], [95.0478, 10698.0], [95.04929, 620773.0], [104.96333, 7099.0], [105.04477, 391134.0], [120.04464, 89335.0]]}, {"scannumber": "2001", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2", "inchikey": "QBSJMKIUCUGGNG-UHFFFAOYSA-N", "smiles": "CN=C(Oc1ccccc1C(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "137.09615": "Theoretical m/z 137.096098, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC=CC1C(C)C, Annotation [C9H12O+H]+, Rule of HR True", "152.07103": "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True", "194.11743": "Theoretical m/z 194.117552, Mass diff 0 (0.63 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)C, Annotation [C11H15NO2+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Isoprocarb", "retention_time": 4.552796, "precursor_mz": 194.1181, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.04929, 1741248.0], [137.09615, 1255669.0], [152.07103, 658146.0], [194.11743, 393850.0]]}, {"scannumber": "8910", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H18N3O4Cl", "inchikey": "HZRSNVGNWUDEFX-UHFFFAOYSA-N", "smiles": "COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"162.0554": "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True", "163.06332": "Theoretical m/z 163.062781, Mass diff 0.001 (3.31 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-2H]+, Rule of HR False", "164.07108": "Theoretical m/z 164.070606, Mass diff 0 (2.89 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-H]+, Rule of HR True", "194.08186": "Theoretical m/z 194.081165, Mass diff 0.001 (3.58 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1C, Annotation [C10H13NO3-H]+, Rule of HR True", "296.05969": "Theoretical m/z 296.058526, Mass diff 0.001 (3.93 ppm), SMILES ClC1=CC=C(C=C1)N2N=C(OCC=3C=CC=CC3N)C=C2, Annotation [C16H14ClN3O-3H]+, Rule of HR True", "324.05402": "Theoretical m/z 324.05343, Mass diff 0.001 (1.82 ppm), SMILES O=CNC=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C17H14ClN3O2-3H]+, Rule of HR True", "356.08151": "Theoretical m/z 356.080194, Mass diff -0.002 (0 ppm), Formula C18H15ClN3O3", "388.10776": "Theoretical m/z 388.105848, Mass diff 0.002 (4.93 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C19H18ClN3O4+H]+, Rule of HR True"}, "num_peaks": "11", "compound_name": "Pyraclostrobin", "retention_time": 7.421628, "precursor_mz": 388.107, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[162.0554, 983545.0], [163.06332, 1950324.0], [164.07108, 4818863.0], [194.08186, 23217608.0], [296.05423, 282175.0], [296.05969, 5986147.0], [324.05402, 1024635.0], [356.07611, 701579.0], [356.08151, 2958382.0], [357.08807, 317478.0], [388.10776, 6476718.0]]}, {"scannumber": "3358", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H20N2O", "inchikey": "JXVIIQLNUPXOII-UHFFFAOYSA-N", "smiles": "CC1CCCCC1NC(=Nc1ccccc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "97.10134": "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True", "105.04506": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "137.07117": "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Siduron_1", "retention_time": 5.922128, "precursor_mz": 233.1652, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 933541.0], [93.0575, 170423.0], [94.06544, 14211722.0], [95.04929, 2073643.0], [97.10134, 599721.0], [105.04506, 1075144.0], [120.04464, 1602718.0], [137.07117, 1760320.0]]}, {"scannumber": "3451", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H20N2O", "inchikey": "JXVIIQLNUPXOII-UHFFFAOYSA-N", "smiles": "CC1CCCCC1NC(=Nc1ccccc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "97.10134": "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "137.07117": "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Siduron_2", "retention_time": 6.048454, "precursor_mz": 233.1654, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.04957, 227079.0], [93.0575, 48287.0], [94.06519, 3308508.0], [95.04929, 491391.0], [97.10134, 147324.0], [105.04477, 331107.0], [120.04464, 414038.0], [137.07117, 494688.0]]}, {"scannumber": "6489", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16NOClS", "inchikey": "QHTQREMOGMZHJV-UHFFFAOYSA-N", "smiles": "CCN(C(=O)SCc1ccc(cc1)Cl)CC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03883": "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "125.01533": "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Thiobencarb", "retention_time": 7.094566, "precursor_mz": 258.0717, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03883, 1114558.0], [98.99973, 585236.0], [125.01533, 28327212.0]]}, {"scannumber": "5946", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H10N2O3ClF3", "inchikey": "XAIPTRIXGHTTNT-UHFFFAOYSA-N", "smiles": "O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"113.01541": "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "129.01042": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "138.011": "Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True", "138.99484": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "156.02116": "Theoretical m/z 156.02107, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=CC1C(=N)O, Annotation [C7H6ClNO+H]+, Rule of HR True", "178.04784": "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Triflumuron", "retention_time": 6.978649, "precursor_mz": 359.0412, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[113.01541, 658622.0], [129.01042, 138249.0], [138.011, 140957.0], [138.99484, 9851099.0], [139.00452, 474854.0], [156.02116, 3353307.0], [178.04784, 200379.0]]}, {"scannumber": "3629", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H13NO2", "inchikey": "VXPLXMJHHKHSOA-UHFFFAOYSA-N", "smiles": "CC(OC(=Nc1ccccc1)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05442": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "106.02882": "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO", "109.02843": "Theoretical m/z 109.028954, Mass diff 0 (0 ppm), Formula C6H5O2", "117.0574": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "124.03935": "Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2", "134.0237": "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2"}, "num_peaks": "13", "compound_name": "Propham", "retention_time": 6.134321, "precursor_mz": 180.1022, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05442, 8291.0], [93.0575, 2806.0], [95.04929, 8647.0], [96.04461, 67785.0], [97.02845, 206258.0], [105.0335, 4841.0], [105.04477, 6538.0], [106.02882, 185730.0], [109.02843, 2611.0], [117.0574, 2236.0], [124.03935, 187312.0], [134.0237, 14609.0], [152.0343, 3135.0]]}, {"scannumber": "1562", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO3", "inchikey": "ISRUGXGCCGIOQO-UHFFFAOYSA-N", "smiles": "CN=C(Oc1ccccc1OC(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"93.03366": "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True", "153.09126": "Theoretical m/z 153.091001, Mass diff 0 (1.69 ppm), SMILES OC=1C=CC=CC1OC(C)C, Annotation [C9H12O2+H]+, Rule of HR True", "168.06589": "Theoretical m/z 168.065519, Mass diff 0 (2.21 ppm), SMILES OC(=NC)OC=1C=CC=CC1O, Annotation [C8H9NO3+H]+, Rule of HR True", "210.11256": "Theoretical m/z 210.112471, Mass diff 0 (0.43 ppm), SMILES OC(=NC)OC=1C=CC=CC1OC(C)C, Annotation [C11H15NO3+H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Propoxur", "retention_time": 3.894733, "precursor_mz": 210.1129, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[93.03366, 11976.0], [111.04436, 1112660.0], [153.09126, 254920.0], [168.06589, 785437.0], [199.97662, 26875.0], [210.11256, 38244.0]]}, {"scannumber": "4942", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16N2OCl2", "inchikey": "CCGPUGMWYLICGL-UHFFFAOYSA-N", "smiles": "CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"114.09161": "Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO", "123.99487": "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00258": "Theoretical m/z 125.002676, Mass diff 0 (0.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False", "127.01831": "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False", "132.96072": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "159.97182": "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "161.98734": "Theoretical m/z 161.987181, Mass diff 0 (0.98 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N+H]+, Rule of HR True", "172.9666": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "187.96652": "Theoretical m/z 187.966449, Mass diff 0 (0.38 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Neburon", "retention_time": 6.834164, "precursor_mz": 275.0721, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[88.11217, 614563.0], [114.09161, 31817.0], [123.99487, 30163.0], [125.00258, 66386.0], [127.01831, 315476.0], [132.96072, 198326.0], [152.99777, 149347.0], [159.97182, 1502459.0], [161.98734, 127589.0], [172.9666, 45053.0], [173.50816, 20256.0], [187.96652, 106090.0]]}, {"scannumber": "1410", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H18N4O2", "inchikey": "YFGYUFNIOHWBOB-UHFFFAOYSA-N", "smiles": "CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True", "109.07641": "Theoretical m/z 109.076025, Mass diff 0 (3.53 ppm), SMILES N=1C=NC(=C(C1)C)C, Annotation [C6H8N2+H]+, Rule of HR True", "123.0557": "Theoretical m/z 123.055286, Mass diff 0 (3.36 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True", "137.07117": "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O", "139.08681": "Theoretical m/z 139.087138, Mass diff 0 (0 ppm), Formula C7H11N2O", "150.10287": "Theoretical m/z 150.102573, Mass diff 0 (1.98 ppm), SMILES N=1C=C(C(=NC1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "152.08211": "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC=1N=C(N=C(C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True", "166.09756": "Theoretical m/z 166.097492, Mass diff 0 (0.41 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True", "168.11327": "Theoretical m/z 168.113142, Mass diff 0 (0.76 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O+H]+, Rule of HR True", "180.11363": "Theoretical m/z 180.113687, Mass diff 0 (0 ppm), Formula C9H14N3O", "182.12914": "Theoretical m/z 182.129337, Mass diff 0 (0 ppm), Formula C9H16N3O", "195.16029": "Theoretical m/z 195.160972, Mass diff 0 (0 ppm), Formula C10H19N4"}, "num_peaks": "16", "compound_name": "Pirimicarb", "retention_time": 2.886323, "precursor_mz": 239.1508, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.07622, 1062158.0], [94.05271, 17085.0], [109.07641, 1234692.0], [123.0557, 18419.0], [124.06345, 155955.0], [137.07117, 726268.0], [138.0789, 659866.0], [139.08681, 37108.0], [150.10287, 446134.0], [152.08211, 433568.0], [166.09756, 38582.0], [167.10577, 250650.0], [168.11327, 14402.0], [180.11363, 53047.0], [182.12914, 1046026.0], [195.16029, 68565.0]]}, {"scannumber": "3089", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H17NO2", "inchikey": "DTAPQAJKAFRNJB-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cc(C)cc(c1)C(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True", "151.1118": "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=C(C=C(C1)C(C)C)C, Annotation [C10H14O+H]+, Rule of HR True", "208.13309": "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=C(C=C(C1)C(C)C)C, Annotation [C12H17NO2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Promecarb", "retention_time": 5.65392, "precursor_mz": 208.1339, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[109.0651, 1911986.0], [151.1118, 3833728.0], [208.13309, 173991.0]]}, {"scannumber": "2984", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H17N5S", "inchikey": "RQVYBGPQFYCBGX-UHFFFAOYSA-N", "smiles": "CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(=C)C(=NCC)N, Annotation [C4H9N3-3H]+, Rule of HR True", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "113.08218": "Theoretical m/z 113.082172, Mass diff 0 (0.07 ppm), SMILES N(=CN)C(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "140.09331": "Theoretical m/z 140.093077, Mass diff 0 (1.67 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5+H]+, Rule of HR True", "144.05919": "Theoretical m/z 144.058994, Mass diff 0 (1.36 ppm), SMILES N(=CSC)C(=NCC)N, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "184.06534": "Theoretical m/z 184.065143, Mass diff 0 (1.07 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S-H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True", "228.12772": "Theoretical m/z 228.127745, Mass diff 0 (0.11 ppm), SMILES N=1C(=NCC)NC(=NC(C)C)NC1SC, Annotation [C9H17N5S+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Ametryn", "retention_time": 4.38309, "precursor_mz": 228.1282, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 494786.0], [91.03273, 2410460.0], [96.05421, 57071.0], [96.05572, 4102907.0], [102.03746, 125646.0], [110.04619, 527391.0], [113.08218, 433234.0], [116.0279, 3479269.0], [138.07761, 1659836.0], [140.09331, 43027.0], [144.05919, 1428619.0], [158.04967, 1355067.0], [184.06534, 61690.0], [186.08095, 4152044.0], [228.12772, 94575.0]]}, {"scannumber": "7002", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H17N3O5", "inchikey": "WFDXOXNFNRHQEC-UHFFFAOYSA-N", "smiles": "COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"120.04499": "Theoretical m/z 120.044393, Mass diff 0.001 (4.97 ppm), SMILES N#CC=1C=CC=CC1O, Annotation [C7H5NO+H]+, Rule of HR True", "129.04543": "Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2", "130.0406": "Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3", "133.05293": "Theoretical m/z 133.052764, Mass diff -0.001 (0 ppm), Formula C8H7NO", "134.06076": "Theoretical m/z 134.060589, Mass diff -0.001 (0 ppm), Formula C8H8NO", "141.04556": "Theoretical m/z 141.045273, Mass diff -0.001 (0 ppm), Formula C9H5N2", "143.06114": "Theoretical m/z 143.060923, Mass diff -0.001 (0 ppm), Formula C9H7N2", "145.02927": "Theoretical m/z 145.028954, Mass diff -0.001 (0 ppm), Formula C9H5O2", "145.0527": "Theoretical m/z 145.052216, Mass diff 0 (3.33 ppm), SMILES N#CC=1C=CC=CC1OC=C, Annotation [C9H7NO]+, Rule of HR False", "155.06116": "Theoretical m/z 155.060923, Mass diff -0.001 (0 ppm), Formula C10H7N2", "156.04523": "Theoretical m/z 156.044939, Mass diff -0.001 (0 ppm), Formula C10H6NO", "169.04019": "Theoretical m/z 169.039636, Mass diff 0.001 (3.28 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-3H]+, Rule of HR True", "171.05582": "Theoretical m/z 171.055286, Mass diff 0.001 (3.12 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-H]+, Rule of HR True", "172.03992": "Theoretical m/z 172.039306, Mass diff 0.001 (3.57 ppm), SMILES N=COC=1C=CC=CC1C=COC, Annotation [C10H11NO2-5H]+, Rule of HR True", "177.05542": "Theoretical m/z 177.054615, Mass diff 0.001 (4.55 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC1, Annotation [C10H10O3-H]+, Rule of HR True", "182.0724": "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O", "183.05617": "Theoretical m/z 183.055292, Mass diff 0.001 (4.8 ppm), SMILES N=1C=NC(OC=2C=CC=CC2C)=CC1, Annotation [C11H10N2O-3H]+, Rule of HR True", "199.05089": "Theoretical m/z 199.050201, Mass diff 0.001 (3.46 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-5H]+, Rule of HR True", "200.03506": "Theoretical m/z 200.034225, Mass diff 0.001 (4.18 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC=N, Annotation [C11H11NO3-5H]+, Rule of HR True", "201.06636": "Theoretical m/z 201.065851, Mass diff 0.001 (2.53 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-3H]+, Rule of HR True", "210.0668": "Theoretical m/z 210.066737, Mass diff -0.001 (0 ppm), Formula C12H8N3O", "211.05078": "Theoretical m/z 211.050752, Mass diff -0.001 (0 ppm), Formula C12H7N2O2", "216.06657": "Theoretical m/z 216.065515, Mass diff 0.001 (4.88 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC(=N)C, Annotation [C12H13NO3-3H]+, Rule of HR True", "272.0834": "Theoretical m/z 272.082387, Mass diff -0.002 (0 ppm), Formula C17H10N3O", "273.06769": "Theoretical m/z 273.066403, Mass diff -0.002 (0 ppm), Formula C17H9N2O2", "273.0907": "Theoretical m/z 273.091555, Mass diff 0 (0 ppm), Formula C19H13O2", "275.08304": "Theoretical m/z 275.082053, Mass diff -0.002 (0 ppm), Formula C17H11N2O2", "287.08322": "Theoretical m/z 287.082053, Mass diff -0.002 (0 ppm), Formula C18H11N2O2", "288.06744": "Theoretical m/z 288.066068, Mass diff -0.002 (0 ppm), Formula C18H10NO3", "300.07855": "Theoretical m/z 300.077302, Mass diff -0.002 (0 ppm), Formula C18H10N3O2", "301.08551": "Theoretical m/z 301.08457, Mass diff 0.001 (3.12 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C)=C2, Annotation [C18H13N3O2-2H]+, Rule of HR False", "312.07855": "Theoretical m/z 312.077302, Mass diff -0.002 (0 ppm), Formula C19H10N3O2", "315.10245": "Theoretical m/z 315.102119, Mass diff -0.001 (0 ppm), Formula C21H15O3", "316.10916": "Theoretical m/z 316.108045, Mass diff 0.001 (3.53 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2, Annotation [C19H13N3O2+H]+, Rule of HR True", "328.07382": "Theoretical m/z 328.072216, Mass diff -0.002 (0 ppm), Formula C19H10N3O3", "329.08087": "Theoretical m/z 329.079504, Mass diff 0.001 (4.15 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=CO)=C2, Annotation [C19H13N3O3-2H]+, Rule of HR False", "344.10461": "Theoretical m/z 344.102955, Mass diff 0.002 (4.81 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2, Annotation [C20H15N3O3-H]+, Rule of HR True", "372.10004": "Theoretical m/z 372.098431, Mass diff -0.002 (0 ppm), Formula C21H14N3O4"}, "num_peaks": "46", "compound_name": "Azoxystrobin", "retention_time": 6.9269, "precursor_mz": 404.1249, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[120.04499, 298934.0], [129.04543, 475852.0], [130.0406, 263606.0], [133.05293, 386291.0], [134.06076, 1413032.0], [141.04556, 164042.0], [143.06114, 793237.0], [145.02927, 438571.0], [145.0527, 469026.0], [155.06116, 174099.0], [156.04523, 1265874.0], [169.04019, 657911.0], [170.04799, 171763.0], [171.03239, 360415.0], [171.05582, 571918.0], [172.03992, 1796369.0], [173.04782, 282353.0], [177.05542, 349400.0], [182.04868, 292236.0], [182.0724, 305597.0], [183.05617, 4029271.0], [199.05089, 723420.0], [200.03506, 1025293.0], [201.04263, 1807636.0], [201.06636, 510108.0], [210.04311, 1974682.0], [210.0668, 342264.0], [211.05078, 355209.0], [216.06657, 1168439.0], [246.07988, 182890.0], [272.0834, 1282380.0], [273.06769, 795436.0], [273.0907, 1168355.0], [274.07443, 221912.0], [275.08304, 260482.0], [287.08322, 453884.0], [288.06744, 172169.0], [300.07855, 1244681.0], [301.08551, 3241347.0], [312.07855, 219216.0], [315.10245, 205186.0], [316.10916, 292099.0], [328.07382, 3766201.0], [329.08087, 15964814.0], [344.10461, 2718360.0], [372.10004, 167044.0]]}, {"scannumber": "7850", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H23NO3", "inchikey": "CJPQIRJHIZUAQP-INIZCTEOSA-N", "smiles": "COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "120.081": "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True", "121.08883": "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False", "122.09673": "Theoretical m/z 122.096426, Mass diff 0 (2.49 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N+H]+, Rule of HR True", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "148.11217": "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Benalaxyl", "retention_time": 7.079875, "precursor_mz": 326.1756, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 11560916.0], [105.0702, 367839.0], [106.06546, 647312.0], [120.081, 385637.0], [121.08883, 11501126.0], [122.09673, 517871.0], [133.08878, 546024.0], [148.11217, 23207426.0]]}, {"scannumber": "6328", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H12N2OCl2", "inchikey": "WYEMLYFITZORAB-UHFFFAOYSA-N", "smiles": "Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "111.99506": "Theoretical m/z 111.994854, Mass diff 0 (1.84 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN-H]+, Rule of HR True", "114.01087": "Theoretical m/z 114.010504, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN+H]+, Rule of HR True", "130.00558": "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO", "139.99011": "Theoretical m/z 139.990316, Mass diff 0 (0 ppm), Formula C6H3ClNO", "216.08105": "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N", "228.08148": "Theoretical m/z 228.081324, Mass diff -0.001 (0 ppm), Formula C17H10N", "230.03716": "Theoretical m/z 230.036716, Mass diff 0 (1.93 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CO, Annotation [C13H10ClNO-H]+, Rule of HR True", "238.04195": "Theoretical m/z 238.042352, Mass diff 0 (0 ppm), Formula C15H9ClN", "243.09259": "Theoretical m/z 243.092223, Mass diff -0.001 (0 ppm), Formula C17H11N2", "253.07672": "Theoretical m/z 253.076018, Mass diff 0.001 (2.77 ppm), SMILES N=1C=CC=C(C1)C=NC=2C=CC=CC2C=3C=CC=CC3, Annotation [C18H14N2-5H]+, Rule of HR True", "264.05807": "Theoretical m/z 264.058002, Mass diff -0.001 (0 ppm), Formula C17H11ClN", "271.08762": "Theoretical m/z 271.086603, Mass diff 0.001 (3.75 ppm), SMILES OC(=NC=1C=CC=CC1C=2C=CC=CC2)C=3C=NC=CC3, Annotation [C18H14N2O-3H]+, Rule of HR True", "279.0686": "Theoretical m/z 279.068901, Mass diff 0 (0 ppm), Formula C17H12ClN2", "289.05276": "Theoretical m/z 289.052698, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CC=3C=NC=CC3, Annotation [C18H13ClN2-3H]+, Rule of HR True", "305.04871": "Theoretical m/z 305.048166, Mass diff -0.001 (0 ppm), Formula C18H10ClN2O", "307.06335": "Theoretical m/z 307.063282, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=C(O)C=3C=NC=CC3, Annotation [C18H13ClN2O-H]+, Rule of HR True"}, "num_peaks": "27", "compound_name": "Boscalid", "retention_time": 6.811709, "precursor_mz": 343.0408, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[96.04461, 588528.0], [111.99506, 131288.0], [112.03961, 562594.0], [114.01087, 183518.0], [130.00558, 256565.0], [139.99011, 1220289.0], [152.06248, 66998.0], [216.08105, 60699.0], [227.07349, 93814.0], [228.08148, 96430.0], [229.08876, 93365.0], [230.03716, 77307.0], [238.04195, 58994.0], [242.08464, 181011.0], [243.09259, 680474.0], [244.09969, 317520.0], [253.07672, 424600.0], [254.08458, 657164.0], [264.05807, 118437.0], [270.07944, 187992.0], [271.08762, 5868577.0], [272.09424, 5476461.0], [279.0686, 68522.0], [289.05276, 1245064.0], [305.04871, 107573.0], [306.05643, 72921.0], [307.06335, 2958245.0]]}, {"scannumber": "2756", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16N2O3", "inchikey": "AMRQXHFXNZFDCH-VIFPVBQESA-N", "smiles": "CCN=C(C(OC(=Nc1ccccc1)O)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.07622": "Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2", "100.07591": "Theoretical m/z 100.075687, Mass diff 0 (2.23 ppm), SMILES OC(=NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True", "118.08654": "Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "138.05496": "Theoretical m/z 138.05496, Mass diff 0 (0 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2+H]+, Rule of HR True", "144.06567": "Theoretical m/z 144.066068, Mass diff 0 (0 ppm), Formula C6H10NO3", "164.0705": "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES OC(=NC=1C=CC=CC1)OCC, Annotation [C9H11NO2-H]+, Rule of HR True", "192.0659": "Theoretical m/z 192.066068, Mass diff 0 (0 ppm), Formula C10H10NO3", "237.12401": "Theoretical m/z 237.123365, Mass diff 0.001 (2.72 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C(O)=NCC)C, Annotation [C12H16N2O3+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Carbetamide", "retention_time": 3.923062, "precursor_mz": 237.1238, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.07622, 86855.0], [100.07591, 86451.0], [118.08654, 1614784.0], [120.04464, 757563.0], [126.01047, 99599.0], [138.05496, 54640.0], [144.06567, 88684.0], [164.0705, 45687.0], [192.0659, 2143350.0], [237.07993, 102575.0], [237.09068, 314588.0], [237.12401, 187935.0]]}, {"scannumber": "6914", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H14N3O3Cl2F3", "inchikey": "MLKCGVHIFJBRCD-JTQLQIEISA-N", "smiles": "CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"87.03558": "Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True", "92.03108": "Theoretical m/z 92.030633, Mass diff 0 (4.85 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True", "140.99028": "Theoretical m/z 140.990182, Mass diff 0 (0.69 ppm), SMILES FC1=CC=C(C(Cl)=C1)C, Annotation [C7H6ClF-3H]+, Rule of HR True", "168.00159": "Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2", "168.98535": "Theoretical m/z 168.986102, Mass diff 0 (0 ppm), Formula C3F3N2O3", "169.00954": "Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2", "169.99326": "Theoretical m/z 169.993958, Mass diff 0 (0 ppm), Formula C5H7Cl2FN", "176.0387": "Theoretical m/z 176.039078, Mass diff 0 (0 ppm), Formula C6H8ClFN3", "176.96758": "Theoretical m/z 176.967865, Mass diff 0 (0 ppm), Formula C2HClF3N2O2", "183.0123": "Theoretical m/z 183.011987, Mass diff 0 (1.71 ppm), SMILES FC1=CC(Cl)=CC=C1NN=CC, Annotation [C8H8ClFN2-3H]+, Rule of HR True", "183.99632": "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True", "186.01216": "Theoretical m/z 186.011646, Mass diff 0.001 (2.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-H]+, Rule of HR True", "194.98845": "Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2", "195.99637": "Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3", "197.00471": "Theoretical m/z 197.005025, Mass diff 0 (0 ppm), Formula C9H3F2O3", "201.9623": "Theoretical m/z 201.962112, Mass diff 0 (0.93 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-5H]+, Rule of HR True", "203.97847": "Theoretical m/z 203.977762, Mass diff 0.001 (3.47 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-3H]+, Rule of HR True", "204.96245": "Theoretical m/z 204.962779, Mass diff 0 (0 ppm), Formula C3HClF3N2O3", "206.02895": "Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3", "207.03662": "Theoretical m/z 207.036994, Mass diff 0 (0 ppm), Formula C10H5F2N2O", "209.02803": "Theoretical m/z 209.028179, Mass diff 0 (0 ppm), Formula C10H7ClFN2", "209.99982": "Theoretical m/z 209.999066, Mass diff 0.001 (3.59 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-4H]+, Rule of HR False", "211.00719": "Theoretical m/z 211.006891, Mass diff 0 (1.42 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-3H]+, Rule of HR True", "212.01517": "Theoretical m/z 212.014716, Mass diff 0 (2.14 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-2H]+, Rule of HR False", "213.00288": "Theoretical m/z 213.003107, Mass diff 0 (0 ppm), Formula C9H4ClF2N2", "214.01096": "Theoretical m/z 214.011588, Mass diff 0 (0 ppm), Formula C9H3F3NO2", "215.02534": "Theoretical m/z 215.025681, Mass diff 0 (0 ppm), Formula C11H4FN2O2", "220.9915": "Theoretical m/z 220.991794, Mass diff 0 (0 ppm), Formula C10H3ClFN2O", "221.97609": "Theoretical m/z 221.976952, Mass diff 0 (0 ppm), Formula C7H3ClF2NO3", "222.00006": "Theoretical m/z 221.999071, Mass diff 0.001 (4.45 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-6H]+, Rule of HR False", "223.00748": "Theoretical m/z 223.006896, Mass diff 0.001 (2.62 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-5H]+, Rule of HR True", "223.9912": "Theoretical m/z 223.991459, Mass diff 0 (0 ppm), Formula C10H4ClFNO2", "226.03568": "Theoretical m/z 226.035885, Mass diff 0 (0 ppm), Formula C7H8ClF3N3", "227.98999": "Theoretical m/z 227.990684, Mass diff 0 (0 ppm), Formula C6H6Cl2F2N3", "228.9734": "Theoretical m/z 228.973557, Mass diff 0 (0 ppm), Formula C9H4Cl2FN2", "228.99759": "Theoretical m/z 228.998022, Mass diff 0 (0 ppm), Formula C9H4ClF2N2O", "229.9576": "Theoretical m/z 229.95703, Mass diff 0.001 (2.48 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-5H]+, Rule of HR True", "230.96507": "Theoretical m/z 230.964855, Mass diff 0 (0.93 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-4H]+, Rule of HR False", "231.97353": "Theoretical m/z 231.97268, Mass diff 0.001 (3.66 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-3H]+, Rule of HR True", "232.98094": "Theoretical m/z 232.980505, Mass diff 0 (1.87 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-2H]+, Rule of HR False", "233.00957": "Theoretical m/z 233.009336, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2", "233.99303": "Theoretical m/z 233.993351, Mass diff 0 (0 ppm), Formula C9H4ClF3NO", "236.01566": "Theoretical m/z 236.015924, Mass diff 0 (0 ppm), Formula C11H4F2NO3", "239.00291": "Theoretical m/z 239.003501, Mass diff 0 (0 ppm), Formula C7H6ClF2N2O3", "240.99757": "Theoretical m/z 240.998022, Mass diff 0 (0 ppm), Formula C10H4ClF2N2O", "242.00581": "Theoretical m/z 242.006334, Mass diff 0 (0 ppm), Formula C7H8Cl2F2N3", "246.98367": "Theoretical m/z 246.983575, Mass diff 0 (0.38 ppm), SMILES O=CN(N)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H9Cl2FN2O-3H]+, Rule of HR True", "248.98016": "Theoretical m/z 248.980928, Mass diff 0 (0 ppm), Formula C6H6Cl2F3N2O", "248.9865": "Theoretical m/z 248.986708, Mass diff 0 (0 ppm), Formula C11H3ClFN2O2", "249.9944": "Theoretical m/z 249.99502, Mass diff 0 (0 ppm), Formula C8H7Cl2FN3O", "251.02658": "Theoretical m/z 251.026823, Mass diff 0 (0 ppm), Formula C11H5F2N2O3", "252.03403": "Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N", "256.96869": "Theoretical m/z 256.969614, Mass diff 0 (0 ppm), Formula C7H5Cl2F2N2O2", "257.95212": "Theoretical m/z 257.951934, Mass diff 0 (0.72 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C10H8Cl2FNO2-5H]+, Rule of HR True", "258.96021": "Theoretical m/z 258.959764, Mass diff 0 (1.72 ppm), SMILES O=C(OC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C10H10Cl2FNO2-6H]+, Rule of HR False", "261.00433": "Theoretical m/z 261.003692, Mass diff 0.001 (2.45 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1F)N(CC)C(F)F, Annotation [C10H10ClF3N2O-5H]+, Rule of HR True", "268.00449": "Theoretical m/z 268.005585, Mass diff 0.001 (0 ppm), Formula C8H9Cl2FN3O2", "268.99277": "Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO", "270.00082": "Theoretical m/z 270.001249, Mass diff 0 (0 ppm), Formula C8H8Cl2F2N3O", "270.98462": "Theoretical m/z 270.983581, Mass diff 0.001 (3.84 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C11H11Cl2FN2O-5H]+, Rule of HR True", "274.97897": "Theoretical m/z 274.978484, Mass diff 0 (1.77 ppm), SMILES O=C(OC)C(Cl)CC1=CC(NN)=C(F)C=C1Cl, Annotation [C10H11Cl2FN2O2-5H]+, Rule of HR True", "276.97476": "Theoretical m/z 276.975842, Mass diff 0.001 (0 ppm), Formula C7H6Cl2F3N2O2", "280.02945": "Theoretical m/z 280.030195, Mass diff 0.001 (2.66 ppm), SMILES O=C(OCC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True", "282.0246": "Theoretical m/z 282.025258, Mass diff 0 (0 ppm), Formula C14H11Cl2FN", "284.96323": "Theoretical m/z 284.963386, Mass diff 0 (0 ppm), Formula C11H4Cl2FN2O2", "288.01102": "Theoretical m/z 288.01012, Mass diff 0.001 (3.12 ppm), SMILES O=C1NC(=NN1C=2C=C(C(Cl)=CC2F)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True", "290.03122": "Theoretical m/z 290.030262, Mass diff 0.001 (3.3 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True", "298.97946": "Theoretical m/z 298.978484, Mass diff 0.001 (3.26 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C12H11Cl2FN2O2-5H]+, Rule of HR True", "302.03137": "Theoretical m/z 302.030237, Mass diff 0.001 (3.75 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True", "303.0383": "Theoretical m/z 303.038062, Mass diff 0 (0.79 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False", "316.00662": "Theoretical m/z 316.006728, Mass diff 0 (0 ppm), Formula C9H10Cl2F2N3O3", "318.00153": "Theoretical m/z 318.000696, Mass diff 0.001 (2.62 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(=C2)CCCl, Annotation [C12H11Cl2F2N3O-3H]+, Rule of HR True", "320.04153": "Theoretical m/z 320.042051, Mass diff 0 (0 ppm), Formula C14H14Cl2F2NO", "338.00775": "Theoretical m/z 338.006916, Mass diff 0.001 (2.47 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CCCl, Annotation [C12H10Cl2F3N3O-H]+, Rule of HR True", "345.99677": "Theoretical m/z 345.99563, Mass diff 0.001 (3.3 ppm), SMILES O=CC(Cl)CC1=CC(=CC=C1Cl)N2N=C(N(C2=O)C(F)F)C, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True"}, "num_peaks": "75", "compound_name": "Carfentrazone ethyl", "retention_time": 6.898515, "precursor_mz": 412.045, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.03558, 102938.0], [92.03108, 108928.0], [140.99028, 93612.0], [168.00159, 290200.0], [168.98535, 256214.0], [169.00954, 280404.0], [169.99326, 139258.0], [176.0387, 59605.0], [176.96758, 2472383.0], [183.0123, 267100.0], [183.99632, 81664.0], [186.01216, 91455.0], [194.98845, 136592.0], [195.99637, 326492.0], [197.00471, 52605.0], [201.9623, 154634.0], [203.97847, 447264.0], [204.96245, 1832179.0], [206.02895, 92544.0], [207.03662, 171674.0], [209.02803, 384802.0], [209.99982, 113563.0], [211.00719, 472507.0], [212.01517, 66934.0], [213.00288, 312895.0], [214.01096, 51013.0], [215.02534, 55407.0], [220.9915, 95557.0], [221.97609, 58129.0], [222.00006, 181469.0], [223.00748, 74723.0], [223.9912, 1241221.0], [226.03568, 99992.0], [227.98999, 56867.0], [228.9734, 154659.0], [228.99759, 849754.0], [229.9576, 291454.0], [230.96507, 364210.0], [231.97353, 309882.0], [232.98094, 634253.0], [233.00957, 190835.0], [233.99303, 64478.0], [236.01566, 50291.0], [239.00291, 79639.0], [240.99757, 4112806.0], [242.00581, 1279056.0], [246.98367, 100821.0], [248.98016, 83634.0], [248.9865, 48588.0], [249.9944, 112801.0], [251.02658, 84213.0], [252.03403, 720952.0], [256.96869, 464576.0], [257.95212, 120792.0], [258.96021, 600062.0], [261.00433, 486923.0], [268.00449, 56951.0], [268.99277, 70677.0], [270.00082, 107703.0], [270.98462, 439596.0], [274.97897, 367619.0], [276.97476, 4577284.0], [280.02945, 127558.0], [282.0246, 396042.0], [284.96323, 117220.0], [288.01102, 1894072.0], [290.03122, 319337.0], [298.97946, 85527.0], [302.03137, 2921622.0], [303.0383, 181158.0], [316.00662, 372285.0], [318.00153, 484008.0], [320.04153, 58056.0], [338.00775, 410316.0], [345.99677, 2618042.0]]}, {"scannumber": "5260", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14N5O2BrCl2", "inchikey": "PSOVNZZNOMJUBI-UHFFFAOYSA-N", "smiles": "CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"283.92297": "Theoretical m/z 283.922088, Mass diff 0.001 (3.11 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(=N)O, Annotation [C9H9BrClN3O-5H]+, Rule of HR True", "450.93774": "Theoretical m/z 450.935882, Mass diff 0.002 (4.12 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(O)=NC2=C(Cl)C=C(C=C2C(=N)O)C, Annotation [C17H15BrCl2N4O2-5H]+, Rule of HR True", "463.96796": "Theoretical m/z 463.967487, Mass diff 0 (1.02 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=CC2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O-H]+, Rule of HR True", "481.97949": "Theoretical m/z 481.978071, Mass diff 0.001 (2.94 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=C(O)C2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O2+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Chlorantraniliprole", "retention_time": 6.589343, "precursor_mz": 481.9785, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[283.92297, 5735542.0], [450.93774, 4907420.0], [463.96796, 71876.0], [481.97949, 1501231.0]]}, {"scannumber": "9818", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H8N4Cl2", "inchikey": "UXADOQPNKNTIHB-UHFFFAOYSA-N", "smiles": "Clc1ccccc1c1nnc(nn1)c1ccccc1Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "102.03414": "Theoretical m/z 102.033822, Mass diff 0 (3.11 ppm), SMILES N=CC=1C=CC=CC1, Annotation [C7H7N-3H]+, Rule of HR True", "130.04021": "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES N=NC(=N)C=1C=CC=CC1, Annotation [C7H7N3-3H]+, Rule of HR True", "138.01057": "Theoretical m/z 138.010502, Mass diff 0 (0.5 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Clofentezine", "retention_time": 7.397017, "precursor_mz": 303.0207, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 44376.0], [102.03414, 382179.0], [120.04463, 495630.0], [130.04021, 2783936.0], [138.01057, 2494447.0]]}, {"scannumber": "5584", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H15N3", "inchikey": "HAORKNGNJCEJBX-UHFFFAOYSA-N", "smiles": "Cc1nc(Nc2ccccc2)nc(c1)C1CC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "92.06236": "Theoretical m/z 92.062054, Mass diff 0 (3.33 ppm), SMILES C(=CC1CC1)CC, Annotation [C7H12-4H]+, Rule of HR False", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "105.04505": "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065126, Mass diff 0 (3.15 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-3H]+, Rule of HR True", "107.07314": "Theoretical m/z 107.072951, Mass diff 0 (1.77 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-2H]+, Rule of HR False", "108.08108": "Theoretical m/z 108.080776, Mass diff 0 (2.81 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-H]+, Rule of HR True", "109.0761": "Theoretical m/z 109.076025, Mass diff 0 (0.69 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2+H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.0497": "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N", "117.0574": "Theoretical m/z 117.057299, Mass diff 0 (0.87 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-6H]+, Rule of HR False", "118.05279": "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-2H]+, Rule of HR False", "118.06519": "Theoretical m/z 118.065124, Mass diff 0 (0.56 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-5H]+, Rule of HR True", "119.06059": "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-H]+, Rule of HR True", "123.09197": "Theoretical m/z 123.091673, Mass diff 0 (2.41 ppm), SMILES N=1C=NC(=CC1C)CC, Annotation [C7H10N2+H]+, Rule of HR True", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.06062": "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True", "133.07642": "Theoretical m/z 133.076023, Mass diff 0 (2.99 ppm), SMILES N=1C=NC(=CC1C)C2CC2, Annotation [C8H10N2-H]+, Rule of HR True", "142.06525": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True", "143.07307": "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N", "144.05594": "Theoretical m/z 144.055627, Mass diff 0 (2.17 ppm), SMILES N=C(N=C)NC=1C=CC=CC1, Annotation [C8H9N3-3H]+, Rule of HR True", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.07616": "Theoretical m/z 145.076023, Mass diff 0 (0.95 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-H]+, Rule of HR True", "156.06825": "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False", "157.0762": "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True", "158.0838": "Theoretical m/z 158.083843, Mass diff 0 (0.27 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-4H]+, Rule of HR False", "159.09198": "Theoretical m/z 159.091668, Mass diff 0 (1.96 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-3H]+, Rule of HR True", "165.06998": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.06058": "Theoretical m/z 167.060368, Mass diff 0 (1.27 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)CC, Annotation [C11H14N2-7H]+, Rule of HR True", "168.06824": "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False", "168.08109": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "169.07619": "Theoretical m/z 169.076018, Mass diff 0 (1.01 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-5H]+, Rule of HR True", "171.09184": "Theoretical m/z 171.091668, Mass diff 0 (1 ppm), SMILES N(=CNC=1C=CC=CC1)CC2CC2, Annotation [C11H14N2-3H]+, Rule of HR True", "181.07629": "Theoretical m/z 181.076024, Mass diff 0 (1.47 ppm), SMILES N(=CNC=1C=CC=CC1)C(=CCC)C, Annotation [C12H16N2-7H]+, Rule of HR True", "182.08427": "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-4H]+, Rule of HR False", "182.09682": "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N", "183.09206": "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-3H]+, Rule of HR True", "184.08746": "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True", "185.10789": "Theoretical m/z 185.107319, Mass diff 0.001 (3.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-H]+, Rule of HR True", "193.07642": "Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2", "196.08698": "Theoretical m/z 196.086923, Mass diff 0 (0.29 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-3H]+, Rule of HR True", "198.10313": "Theoretical m/z 198.102573, Mass diff 0.001 (2.81 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-H]+, Rule of HR True", "207.0918": "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2", "209.10754": "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2", "210.10275": "Theoretical m/z 210.102573, Mass diff 0 (0.84 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C3CC3, Annotation [C13H13N3-H]+, Rule of HR True", "224.1181": "Theoretical m/z 224.118772, Mass diff 0 (0 ppm), Formula C14H14N3", "226.13422": "Theoretical m/z 226.133879, Mass diff 0 (1.51 ppm), SMILES N=1C(=NC(=CC1C)C2CC2)NC=3C=CC=CC3, Annotation [C14H15N3+H]+, Rule of HR True"}, "num_peaks": "68", "compound_name": "Cyprodinil", "retention_time": 6.669806, "precursor_mz": 226.1346, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 250501.0], [91.05441, 2917894.0], [92.0498, 1832571.0], [92.06236, 327913.0], [93.0575, 7935048.0], [94.06544, 551055.0], [95.04928, 1106686.0], [104.04984, 578815.0], [105.04505, 751939.0], [106.06546, 3348979.0], [107.07314, 366893.0], [108.06842, 996581.0], [108.08108, 5293585.0], [109.0761, 435067.0], [110.06014, 373109.0], [115.0543, 340655.0], [116.0497, 1136768.0], [117.0574, 936588.0], [118.05279, 3491518.0], [118.06519, 1243941.0], [119.06059, 3591314.0], [123.09197, 364628.0], [124.07606, 563904.0], [130.06528, 192669.0], [131.06062, 1377516.0], [132.06825, 1932161.0], [133.07642, 3211678.0], [134.06033, 753709.0], [142.06525, 584454.0], [143.06068, 1778669.0], [143.07307, 279220.0], [144.05594, 191195.0], [144.08099, 2104332.0], [145.07616, 882365.0], [149.07127, 251299.0], [156.06825, 169085.0], [157.0762, 329957.0], [158.0838, 181590.0], [159.09198, 963940.0], [165.06998, 303199.0], [167.06058, 287846.0], [167.07332, 1087973.0], [168.06824, 523675.0], [168.08109, 896186.0], [169.07619, 575896.0], [170.0843, 204211.0], [171.09184, 238779.0], [181.07629, 410526.0], [182.08427, 540213.0], [182.09682, 243307.0], [183.07944, 619682.0], [183.09206, 583441.0], [184.08746, 1461784.0], [185.10789, 904319.0], [191.07323, 180652.0], [193.07642, 1237200.0], [194.08405, 2240403.0], [196.08698, 270421.0], [197.09528, 430359.0], [198.10313, 664506.0], [199.11044, 212040.0], [207.0918, 1191559.0], [208.10004, 666594.0], [209.10754, 1644491.0], [210.10275, 4134248.0], [211.11086, 699261.0], [224.1181, 912227.0], [226.13422, 16374867.0]]}, {"scannumber": "614", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H10N6", "inchikey": "LVQDKIWDGQRHTE-UHFFFAOYSA-N", "smiles": "N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True", "108.05576": "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True", "110.0462": "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True", "125.08251": "Theoretical m/z 125.082172, Mass diff 0 (2.7 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True", "127.07288": "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True", "139.07271": "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True", "150.0777": "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True", "151.07292": "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True", "167.10403": "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Cyromazine_1", "retention_time": 0.7250975, "precursor_mz": 167.1043, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 569181.0], [108.05576, 364390.0], [110.0462, 49797.0], [125.08251, 178192.0], [127.07288, 24861.0], [139.07271, 33973.0], [150.0777, 7345.0], [151.07292, 35146.0], [167.10403, 54669.0]]}, {"scannumber": "946", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H10N6", "inchikey": "LVQDKIWDGQRHTE-UHFFFAOYSA-N", "smiles": "N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"108.05576": "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True", "110.0462": "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True", "112.06189": "Theoretical m/z 112.061771, Mass diff 0 (1.06 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-H]+, Rule of HR True", "125.08213": "Theoretical m/z 125.082172, Mass diff 0 (0.34 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True", "127.07288": "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True", "139.07271": "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True", "150.0777": "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True", "151.07292": "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True", "167.10403": "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Cyromazine_2", "retention_time": 1.057777, "precursor_mz": 167.1043, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05095, 323769.0], [100.08693, 5287.0], [108.05576, 223896.0], [110.0462, 30873.0], [112.06189, 4105.0], [125.08213, 95867.0], [127.07288, 11228.0], [139.07271, 22781.0], [150.0777, 3986.0], [151.07292, 16833.0], [155.01868, 3272.0], [167.10403, 33800.0]]}, {"scannumber": "7508", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H22N2O3", "inchikey": "WXUZAHCNPWONDH-UHFFFAOYSA-N", "smiles": "CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "116.0497": "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N", "117.0574": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "121.06523": "Theoretical m/z 121.064792, Mass diff 0 (3.62 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True", "121.08883": "Theoretical m/z 121.089149, Mass diff 0 (0 ppm), Formula C8H11N", "134.06033": "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True", "135.08092": "Theoretical m/z 135.080448, Mass diff 0 (3.5 ppm), SMILES O(C1=CC(=CC=C1C)C)C, Annotation [C9H12O-H]+, Rule of HR True", "148.07639": "Theoretical m/z 148.075687, Mass diff 0.001 (4.75 ppm), SMILES OC(=NC)CC=1C=CC=CC1, Annotation [C9H11NO-H]+, Rule of HR True", "148.11266": "Theoretical m/z 148.112074, Mass diff 0.001 (3.96 ppm), SMILES N(=CCC=1C=CC=CC1C)C, Annotation [C10H13N+H]+, Rule of HR True", "178.0778": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "180.08119": "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N", "193.10162": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "194.09711": "Theoretical m/z 194.096974, Mass diff -0.001 (0 ppm), Formula C14H12N", "195.10469": "Theoretical m/z 195.104799, Mass diff 0 (0 ppm), Formula C14H13N", "221.09647": "Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O", "222.09152": "Theoretical m/z 222.091889, Mass diff 0 (0 ppm), Formula C15H12NO"}, "num_peaks": "25", "compound_name": "Dimoxystrobin", "retention_time": 7.042906, "precursor_mz": 327.1716, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 267042.0], [91.05465, 1177860.0], [92.05786, 587003.0], [106.06546, 63219.0], [116.0497, 4287725.0], [117.0574, 207058.0], [118.06553, 62777.0], [121.06523, 72575.0], [121.08883, 992075.0], [122.09238, 613096.0], [134.06033, 559976.0], [135.08092, 79495.0], [148.07639, 58182.0], [148.11266, 1671042.0], [149.10986, 53924.0], [149.11572, 1649040.0], [178.0778, 129475.0], [180.08119, 207313.0], [193.10162, 104706.0], [194.09711, 110382.0], [195.10469, 223024.0], [221.09647, 105352.0], [222.09152, 46935.0], [222.10396, 66419.0], [223.09956, 719508.0]]}, {"scannumber": "11226", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H22N2O", "inchikey": "DMYHGDXADUDKCQ-UHFFFAOYSA-N", "smiles": "CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049472, Mass diff 0 (3.53 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True", "117.06997": "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True", "121.10135": "Theoretical m/z 121.101179, Mass diff 0 (1.41 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12+H]+, Rule of HR True", "130.02905": "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES OCC=1C=CC=CC1N=C, Annotation [C8H9NO-5H]+, Rule of HR True", "131.08598": "Theoretical m/z 131.085519, Mass diff 0 (3.52 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "133.10155": "Theoretical m/z 133.101169, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True", "145.10149": "Theoretical m/z 145.101175, Mass diff 0 (2.17 ppm), SMILES C=1C=C(C=CC1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True", "146.10915": "Theoretical m/z 146.109, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-2H]+, Rule of HR False", "147.05551": "Theoretical m/z 147.055296, Mass diff 0 (1.46 ppm), SMILES OC1=NC=NC=2C=CC=CC12, Annotation [C8H6N2O+H]+, Rule of HR True", "161.13255": "Theoretical m/z 161.13248, Mass diff 0 (0.43 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Fenazaquin", "retention_time": 7.977267, "precursor_mz": 307.1813, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 199112.0], [103.05439, 73599.0], [104.04984, 64148.0], [105.0702, 917430.0], [117.06997, 181158.0], [119.0857, 712865.0], [121.10135, 76811.0], [130.02905, 143777.0], [131.08598, 2116571.0], [133.10155, 485868.0], [145.10149, 85536.0], [146.10915, 4833104.0], [147.05551, 4215618.0], [161.13255, 3701806.0]]}, {"scannumber": "5614", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H17NO2Cl2", "inchikey": "VDLGAVXLJYLFDH-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.01299": "Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2", "97.10134": "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True", "142.00574": "Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True", "143.0134": "Theoretical m/z 143.013245, Mass diff 0 (1.08 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO]+, Rule of HR False", "177.98218": "Theoretical m/z 177.982099, Mass diff 0 (0.45 ppm), SMILES ClC1=C(Cl)C(N)=CC=C1O, Annotation [C6H5Cl2NO+H]+, Rule of HR True", "302.0708": "Theoretical m/z 302.070906, Mass diff 0 (0.35 ppm), SMILES ClC1=C(Cl)C(N=C(O)C2(C)CCCCC2)=CC=C1O, Annotation [C14H17Cl2NO2+H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Fenhexamid", "retention_time": 6.679342, "precursor_mz": 302.0717, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.01299, 111399.0], [97.10134, 4001007.0], [142.00574, 470488.0], [143.0134, 1124724.0], [177.98218, 162637.0], [302.0708, 49250.0]]}, {"scannumber": "10879", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H27N3O4", "inchikey": "YYJNOYZRYGDPNH-UHFFFAOYSA-N", "smiles": "Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.04206": "Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N", "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "93.05774": "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N", "94.04169": "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "95.06073": "Theoretical m/z 95.060375, Mass diff 0 (3.74 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2-H]+, Rule of HR True", "96.06861": "Theoretical m/z 96.0682, Mass diff 0 (4.27 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2]+, Rule of HR False", "104.04984": "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.02439": "Theoretical m/z 107.024538, Mass diff 0 (0 ppm), Formula C5H3N2O", "107.04966": "Theoretical m/z 107.049139, Mass diff 0.001 (4.87 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O+H]+, Rule of HR True", "109.04004": "Theoretical m/z 109.039636, Mass diff 0 (3.71 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-3H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CCC(=NNC)C, Annotation [C5H11N3-3H]+, Rule of HR True", "111.05566": "Theoretical m/z 111.055286, Mass diff 0 (3.37 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-H]+, Rule of HR True", "113.07121": "Theoretical m/z 113.070936, Mass diff 0 (2.42 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O+H]+, Rule of HR True", "117.05774": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "121.07632": "Theoretical m/z 121.076573, Mass diff 0 (0 ppm), Formula C7H9N2", "122.07175": "Theoretical m/z 122.07127, Mass diff 0 (3.94 ppm), SMILES N=CC1=CN(N=C1C)C, Annotation [C6H9N3-H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=C(C(=NN1C)C)C, Annotation [C6H10N2O-3H]+, Rule of HR True", "124.05084": "Theoretical m/z 124.050536, Mass diff 0 (2.45 ppm), SMILES ON=CCC(=NNC)C, Annotation [C5H11N3O-5H]+, Rule of HR True", "129.05762": "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N", "130.06567": "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N", "131.06102": "Theoretical m/z 131.060923, Mass diff -0.001 (0 ppm), Formula C8H7N2", "131.07352": "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N", "132.04504": "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OCC=1C=CC=CC1)=C, Annotation [C8H9NO-3H]+, Rule of HR True", "135.04469": "Theoretical m/z 135.044056, Mass diff 0.001 (4.7 ppm), SMILES O=C(O)C1=CC=C(C=C1)C, Annotation [C8H8O2-H]+, Rule of HR True", "136.05099": "Theoretical m/z 136.050531, Mass diff 0 (3.38 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-3H]+, Rule of HR True", "138.06671": "Theoretical m/z 138.066181, Mass diff 0.001 (3.83 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-H]+, Rule of HR True", "139.0507": "Theoretical m/z 139.050752, Mass diff 0 (0 ppm), Formula C6H7N2O2", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "142.0657": "Theoretical m/z 142.065674, Mass diff -0.001 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2", "143.07355": "Theoretical m/z 143.073499, Mass diff -0.001 (0 ppm), Formula C10H9N", "144.0448": "Theoretical m/z 144.044387, Mass diff 0 (2.87 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-5H]+, Rule of HR True", "144.06847": "Theoretical m/z 144.068748, Mass diff 0 (0 ppm), Formula C9H8N2", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.0527": "Theoretical m/z 145.052212, Mass diff 0 (3.36 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-4H]+, Rule of HR False", "145.06537": "Theoretical m/z 145.064798, Mass diff 0.001 (3.94 ppm), SMILES O(C=CCC)C=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True", "145.07661": "Theoretical m/z 145.076573, Mass diff -0.001 (0 ppm), Formula C9H9N2", "146.06033": "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-3H]+, Rule of HR True", "146.08401": "Theoretical m/z 146.084398, Mass diff 0 (0 ppm), Formula C9H10N2", "155.04976": "Theoretical m/z 155.04969, Mass diff -0.001 (0 ppm), Formula C11H7O", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "156.06877": "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2", "157.0614": "Theoretical m/z 157.061317, Mass diff -0.001 (0 ppm), Formula C6H9N2O3", "157.0762": "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2", "158.06033": "Theoretical m/z 158.060037, Mass diff 0 (1.85 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-3H]+, Rule of HR True", "158.08434": "Theoretical m/z 158.084398, Mass diff 0 (0 ppm), Formula C10H10N2", "159.06828": "Theoretical m/z 159.067862, Mass diff 0 (2.63 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-2H]+, Rule of HR False", "159.09198": "Theoretical m/z 159.092223, Mass diff 0 (0 ppm), Formula C10H11N2", "160.07613": "Theoretical m/z 160.075687, Mass diff 0 (2.77 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-H]+, Rule of HR True", "169.07677": "Theoretical m/z 169.076573, Mass diff -0.001 (0 ppm), Formula C11H9N2", "170.06049": "Theoretical m/z 170.060042, Mass diff 0 (2.63 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-5H]+, Rule of HR True", "171.05582": "Theoretical m/z 171.055292, Mass diff 0.001 (3.09 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-3H]+, Rule of HR True", "171.09184": "Theoretical m/z 171.092223, Mass diff 0 (0 ppm), Formula C11H11N2", "172.07626": "Theoretical m/z 172.075693, Mass diff 0.001 (3.3 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-3H]+, Rule of HR True", "172.08717": "Theoretical m/z 172.087472, Mass diff 0 (0 ppm), Formula C10H10N3", "173.07166": "Theoretical m/z 173.070942, Mass diff 0.001 (4.15 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-H]+, Rule of HR True", "174.07939": "Theoretical m/z 174.078767, Mass diff 0.001 (3.58 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O]+, Rule of HR False", "174.10281": "Theoretical m/z 174.103122, Mass diff 0 (0 ppm), Formula C10H12N3", "183.0555": "Theoretical m/z 183.055282, Mass diff 0 (1.19 ppm), SMILES N=CC(=COC=1C=CC=CC1)C(=N)C, Annotation [C11H12N2O-5H]+, Rule of HR True", "185.0714": "Theoretical m/z 185.070932, Mass diff 0 (2.53 ppm), SMILES N=1NC(OC=2C=CC=CC2)=C(C1C)C, Annotation [C11H12N2O-3H]+, Rule of HR True", "186.05576": "Theoretical m/z 186.054961, Mass diff 0.001 (4.29 ppm), SMILES ON=CC(=COC=1C=CC=CC1)CC, Annotation [C11H13NO2-5H]+, Rule of HR True", "186.10275": "Theoretical m/z 186.103122, Mass diff 0 (0 ppm), Formula C11H12N3", "187.08711": "Theoretical m/z 187.086582, Mass diff 0.001 (2.82 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O-H]+, Rule of HR True", "188.08208": "Theoretical m/z 188.081842, Mass diff 0 (1.27 ppm), SMILES N=CC=C(OC=1C=CC=CC1)N(N)C, Annotation [C10H13N3O-3H]+, Rule of HR True", "188.09454": "Theoretical m/z 188.094407, Mass diff 0 (0.71 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O]+, Rule of HR False", "189.10245": "Theoretical m/z 189.102232, Mass diff 0 (1.15 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O+H]+, Rule of HR True", "197.0715": "Theoretical m/z 197.071488, Mass diff -0.001 (0 ppm), Formula C12H9N2O", "199.08707": "Theoretical m/z 199.086593, Mass diff 0 (2.4 ppm), SMILES N=CC(=C(OC=1C=CC=CC1)NC)CC, Annotation [C12H16N2O-5H]+, Rule of HR True", "200.08215": "Theoretical m/z 200.081836, Mass diff 0 (1.57 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O-H]+, Rule of HR True", "201.10309": "Theoretical m/z 201.102237, Mass diff 0.001 (4.24 ppm), SMILES N1=C(C(=C(OC=2C=CC=CC2)N1C)C)C, Annotation [C12H14N2O-H]+, Rule of HR True", "202.09793": "Theoretical m/z 202.097486, Mass diff 0 (2.19 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O+H]+, Rule of HR True", "214.09836": "Theoretical m/z 214.097492, Mass diff 0.001 (4.05 ppm), SMILES N=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O-H]+, Rule of HR True", "230.09335": "Theoretical m/z 230.092395, Mass diff 0.001 (4.15 ppm), SMILES ON=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O2-H]+, Rule of HR True", "366.14682": "Theoretical m/z 366.145381, Mass diff -0.002 (0 ppm), Formula C20H20N3O4"}, "num_peaks": "90", "compound_name": "Fenpyroximate", "retention_time": 7.825895, "precursor_mz": 422.2081, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.04206, 117996.0], [91.05465, 106024.0], [92.0498, 87696.0], [93.05774, 260654.0], [94.04169, 108699.0], [95.04953, 62385.0], [95.06073, 350683.0], [96.06861, 923552.0], [104.04984, 232471.0], [106.06546, 218843.0], [107.02439, 77423.0], [107.04966, 430579.0], [109.04004, 148437.0], [110.0716, 266167.0], [111.05566, 267693.0], [112.06348, 143921.0], [113.07121, 165810.0], [117.05774, 475621.0], [118.06553, 207059.0], [121.0638, 98676.0], [121.07632, 211577.0], [122.07175, 1015735.0], [123.05569, 588803.0], [124.05084, 136544.0], [129.05762, 234973.0], [130.06567, 646047.0], [131.06102, 64470.0], [131.07352, 162979.0], [132.04504, 124496.0], [132.06866, 204911.0], [135.04469, 1656891.0], [136.05099, 82782.0], [137.05911, 95506.0], [138.06671, 5569473.0], [139.0507, 103856.0], [141.05769, 86459.0], [142.05298, 63910.0], [142.0657, 196862.0], [143.06068, 233150.0], [143.07355, 214610.0], [144.0448, 925002.0], [144.06847, 64229.0], [144.08099, 258802.0], [145.0527, 116335.0], [145.06537, 86828.0], [145.07661, 796518.0], [146.06033, 143788.0], [146.08401, 227348.0], [155.04976, 327910.0], [155.06065, 279544.0], [156.06877, 75745.0], [157.05295, 67758.0], [157.0614, 631707.0], [157.0762, 440265.0], [158.06033, 63862.0], [158.08434, 1135306.0], [159.06828, 1092296.0], [159.09198, 191557.0], [160.07613, 68662.0], [169.07677, 248853.0], [170.06049, 475510.0], [170.0843, 65958.0], [171.05582, 124587.0], [171.09184, 186652.0], [172.07626, 63322.0], [172.08717, 90299.0], [173.07166, 613565.0], [174.07939, 186701.0], [174.10281, 124566.0], [183.0555, 60224.0], [185.0714, 282332.0], [186.05576, 83272.0], [186.10275, 837404.0], [187.08711, 307005.0], [187.11115, 179545.0], [188.08208, 68182.0], [188.09454, 56664.0], [189.10245, 172485.0], [197.0715, 161124.0], [198.07919, 265419.0], [199.07426, 148687.0], [199.08707, 368116.0], [200.08215, 638373.0], [201.10309, 239504.0], [202.09793, 790032.0], [214.09836, 4878472.0], [215.10576, 1548726.0], [230.09335, 285190.0], [231.10078, 772223.0], [366.14682, 271014.0]]}, {"scannumber": "1609", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H6N3OF3", "inchikey": "RLQJEEJISHYWON-UHFFFAOYSA-N", "smiles": "N#CCN=C(c1cnccc1C(F)(F)F)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"98.04052": "Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN", "101.01998": "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2", "126.03515": "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO", "128.0309": "Theoretical m/z 128.030628, Mass diff 0 (2.13 ppm), SMILES FC(F)C=1C=CN=CC1, Annotation [C6H5F2N-H]+, Rule of HR True", "135.03584": "Theoretical m/z 135.035851, Mass diff -0.001 (0 ppm), Formula C7H4FN2", "140.03102": "Theoretical m/z 140.030633, Mass diff 0 (2.76 ppm), SMILES FC(F)C=1C=CN=CC1C, Annotation [C7H7F2N-3H]+, Rule of HR True", "144.02579": "Theoretical m/z 144.026095, Mass diff 0 (0 ppm), Formula C6H4F2NO", "146.02148": "Theoretical m/z 146.021213, Mass diff 0 (1.83 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N-H]+, Rule of HR True", "148.03722": "Theoretical m/z 148.036863, Mass diff 0 (2.41 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N+H]+, Rule of HR True", "153.04604": "Theoretical m/z 153.046416, Mass diff 0 (0 ppm), Formula C7H6FN2O", "155.04199": "Theoretical m/z 155.041538, Mass diff 0 (2.92 ppm), SMILES FC(F)C=1C=CN=CC1C=N, Annotation [C7H6F2N2-H]+, Rule of HR True", "156.02586": "Theoretical m/z 156.025552, Mass diff 0 (1.97 ppm), SMILES FC(F)C=1C=CN=CC1CO, Annotation [C7H7F2NO-3H]+, Rule of HR True", "164.03217": "Theoretical m/z 164.032323, Mass diff 0 (0 ppm), Formula C6H5F3NO", "174.01654": "Theoretical m/z 174.016673, Mass diff 0 (0 ppm), Formula C7H3F3NO", "175.0481": "Theoretical m/z 175.047758, Mass diff 0 (1.95 ppm), SMILES FC(F)(F)C=1C=CN=CC1C=N, Annotation [C7H5F3N2+H]+, Rule of HR True", "176.0318": "Theoretical m/z 176.031772, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C=1C=CN=CC1CO, Annotation [C7H6F3NO-H]+, Rule of HR True", "183.0369": "Theoretical m/z 183.036447, Mass diff 0 (2.48 ppm), SMILES FC(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H8F2N2O-3H]+, Rule of HR True", "203.04269": "Theoretical m/z 203.042667, Mass diff 0 (0.11 ppm), SMILES FC(F)(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H7F3N2O-H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Flonicamid", "retention_time": 1.603478, "precursor_mz": 230.054, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[98.04052, 1513015.0], [101.01998, 130358.0], [126.03515, 270418.0], [128.0309, 1130827.0], [129.03873, 894240.0], [134.04785, 187862.0], [135.03584, 106359.0], [136.04333, 85854.0], [140.03102, 72212.0], [144.02579, 576288.0], [146.02148, 1739781.0], [147.02966, 723489.0], [148.03722, 5717933.0], [153.04604, 178370.0], [155.04199, 750642.0], [156.02586, 62411.0], [164.03217, 431199.0], [174.01654, 1374723.0], [175.0481, 152887.0], [176.0318, 1685318.0], [183.0369, 1014810.0], [203.04269, 761411.0]]}, {"scannumber": "7721", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H16N4O5ClF", "inchikey": "UFEODZBUAFNAEU-UHFFFAOYSA-N", "smiles": "CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"90.03426": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "93.0339": "Theoretical m/z 93.033489, Mass diff 0 (4.42 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "106.02911": "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO", "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "118.05279": "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2", "119.03689": "Theoretical m/z 119.036566, Mass diff 0 (2.72 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-2H]+, Rule of HR False", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "122.04026": "Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN", "129.01041": "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC=1C=CC=CC1O, Annotation [C6H5ClO+H]+, Rule of HR True", "129.04503": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "130.02905": "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES N(=C)COC=1C=CC=CC1, Annotation [C8H9NO-5H]+, Rule of HR True", "130.04021": "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3", "132.04463": "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True", "134.04034": "Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN", "138.011": "Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1OC, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00627": "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2", "144.03229": "Theoretical m/z 144.031811, Mass diff 0 (3.33 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-4H]+, Rule of HR False", "145.04005": "Theoretical m/z 145.039636, Mass diff 0 (2.85 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-3H]+, Rule of HR True", "150.03526": "Theoretical m/z 150.034967, Mass diff 0 (1.95 ppm), SMILES FCC(=N)OC=1C=CC=CC1, Annotation [C8H8FNO-3H]+, Rule of HR True", "151.00616": "Theoretical m/z 151.006301, Mass diff 0 (0 ppm), Formula C7H4ClN2", "154.04019": "Theoretical m/z 154.040522, Mass diff 0 (0 ppm), Formula C9H4N3", "157.04028": "Theoretical m/z 157.039641, Mass diff 0.001 (4.07 ppm), SMILES N=CC(=NOC)C=1C=CC=CC1, Annotation [C9H10N2O-5H]+, Rule of HR True", "159.036": "Theoretical m/z 159.035851, Mass diff -0.001 (0 ppm), Formula C9H4FN2", "160.02722": "Theoretical m/z 160.027765, Mass diff 0 (0 ppm), Formula C5H7ClN3O", "161.03488": "Theoretical m/z 161.035102, Mass diff 0 (0 ppm), Formula C8H5N2O2", "162.03548": "Theoretical m/z 162.034967, Mass diff 0.001 (3.17 ppm), SMILES FC=C(N=C)OC=1C=CC=CC1, Annotation [C9H8FNO-3H]+, Rule of HR True", "162.04268": "Theoretical m/z 162.043415, Mass diff 0 (0 ppm), Formula C5H9ClN3O", "162.0554": "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES OCC(=NOC)C=1C=CC=CC1, Annotation [C9H11NO2-3H]+, Rule of HR True", "163.00633": "Theoretical m/z 163.006301, Mass diff -0.001 (0 ppm), Formula C8H4ClN2", "163.05046": "Theoretical m/z 163.050752, Mass diff 0 (0 ppm), Formula C8H7N2O2", "164.03441": "Theoretical m/z 164.034768, Mass diff 0 (0 ppm), Formula C8H6NO3", "168.00159": "Theoretical m/z 168.00163, Mass diff -0.001 (0 ppm), Formula C8H4ClFN", "170.03549": "Theoretical m/z 170.035437, Mass diff -0.001 (0 ppm), Formula C9H4N3O", "175.03069": "Theoretical m/z 175.030211, Mass diff 0 (2.73 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-5H]+, Rule of HR True", "176.0387": "Theoretical m/z 176.038037, Mass diff 0.001 (3.77 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-4H]+, Rule of HR False", "178.02998": "Theoretical m/z 178.030432, Mass diff 0 (0 ppm), Formula C9H5FNO2", "179.00104": "Theoretical m/z 179.001215, Mass diff 0 (0 ppm), Formula C8H4ClN2O", "183.99632": "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES FC=C(OC=1C=CC=CC1Cl)N, Annotation [C8H7ClFNO-3H]+, Rule of HR True", "188.03847": "Theoretical m/z 188.038046, Mass diff 0 (2.25 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-2H]+, Rule of HR False", "189.04591": "Theoretical m/z 189.045871, Mass diff 0 (0.2 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-H]+, Rule of HR True", "191.02574": "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO", "202.04166": "Theoretical m/z 202.042352, Mass diff 0 (0 ppm), Formula C12H9ClN", "205.04123": "Theoretical m/z 205.040775, Mass diff 0 (2.22 ppm), SMILES FC=1C(O)=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O2-H]+, Rule of HR True", "205.06093": "Theoretical m/z 205.060764, Mass diff 0 (0.81 ppm), SMILES ON=C(C1=NOCCO1)C=2C=CC=CC2, Annotation [C10H10N2O3-H]+, Rule of HR True", "214.00674": "Theoretical m/z 214.006565, Mass diff 0 (0.82 ppm), SMILES FC(=COC=1C=CC=CC1Cl)C(=N)O, Annotation [C9H7ClFNO2-H]+, Rule of HR True", "214.0412": "Theoretical m/z 214.041665, Mass diff 0 (0 ppm), Formula C11H5FN3O", "216.05721": "Theoretical m/z 216.058002, Mass diff 0 (0 ppm), Formula C13H11ClN", "218.03612": "Theoretical m/z 218.03658, Mass diff 0 (0 ppm), Formula C10H5FN3O2", "223.00748": "Theoretical m/z 223.0069, Mass diff 0.001 (2.6 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2Cl, Annotation [C10H6ClFN2O-H]+, Rule of HR True", "223.9912": "Theoretical m/z 223.990905, Mass diff 0 (1.32 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)CO, Annotation [C10H9ClFNO2-5H]+, Rule of HR True", "225.05933": "Theoretical m/z 225.059479, Mass diff 0 (0 ppm), Formula C11H11ClFN2", "228.04449": "Theoretical m/z 228.044939, Mass diff 0 (0 ppm), Formula C16H6NO", "229.02827": "Theoretical m/z 229.028206, Mass diff 0 (0.28 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-8H]+, Rule of HR False", "230.03622": "Theoretical m/z 230.036031, Mass diff 0 (0.82 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-7H]+, Rule of HR True", "240.04454": "Theoretical m/z 240.044939, Mass diff 0 (0 ppm), Formula C17H6NO", "241.05283": "Theoretical m/z 241.053251, Mass diff 0 (0 ppm), Formula C14H10ClN2", "244.05261": "Theoretical m/z 244.051675, Mass diff 0.001 (3.83 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C=NOC, Annotation [C12H10FN3O2-3H]+, Rule of HR True", "246.0312": "Theoretical m/z 246.030949, Mass diff 0 (1.02 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C(=N)O, Annotation [C11H12FN3O3-7H]+, Rule of HR True", "251.06181": "Theoretical m/z 251.062066, Mass diff 0 (0 ppm), Formula C15H8FN2O", "252.06947": "Theoretical m/z 252.070378, Mass diff 0 (0 ppm), Formula C12H12ClFN3", "255.03178": "Theoretical m/z 255.032516, Mass diff 0 (0 ppm), Formula C14H8ClN2O", "257.04721": "Theoretical m/z 257.046941, Mass diff 0 (1.05 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C12H13FN4O2-7H]+, Rule of HR True", "266.01273": "Theoretical m/z 266.013257, Mass diff 0 (0 ppm), Formula C11H6ClFN3O2", "274.06223": "Theoretical m/z 274.06225, Mass diff 0 (0.07 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C(=NOC)CO, Annotation [C13H12FN3O3-3H]+, Rule of HR True", "277.06509": "Theoretical m/z 277.065627, Mass diff 0 (0 ppm), Formula C13H11ClFN4", "278.07285": "Theoretical m/z 278.073652, Mass diff 0 (0 ppm), Formula C18H13ClN", "279.05734": "Theoretical m/z 279.056421, Mass diff 0.001 (3.29 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-3H]+, Rule of HR True", "280.06467": "Theoretical m/z 280.064246, Mass diff 0 (1.52 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-2H]+, Rule of HR False", "304.0531": "Theoretical m/z 304.053516, Mass diff 0 (1.37 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2-H]+, Rule of HR True", "306.0679": "Theoretical m/z 306.069166, Mass diff 0.001 (4.14 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2+H]+, Rule of HR True", "313.04251": "Theoretical m/z 313.04316, Mass diff 0 (0 ppm), Formula C18H11ClFO2", "315.03339": "Theoretical m/z 315.0331, Mass diff 0 (0.92 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2Cl)OC=3C=CC=CC3, Annotation [C16H10ClFN2O2-H]+, Rule of HR True", "318.06851": "Theoretical m/z 318.068567, Mass diff 0 (0 ppm), Formula C20H13ClNO", "331.0636": "Theoretical m/z 331.064405, Mass diff 0.001 (2.43 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C)OC=3C=CC=CC3Cl, Annotation [C17H12ClFN2O2+H]+, Rule of HR True", "340.02972": "Theoretical m/z 340.028344, Mass diff 0.001 (4.05 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-3H]+, Rule of HR True", "342.04449": "Theoretical m/z 342.043995, Mass diff 0 (1.45 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-H]+, Rule of HR True", "367.03973": "Theoretical m/z 367.03927, Mass diff 0 (1.25 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=N)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O2-3H]+, Rule of HR True", "383.03424": "Theoretical m/z 383.034173, Mass diff 0 (0.17 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=NO)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O3-3H]+, Rule of HR True"}, "num_peaks": "85", "compound_name": "Fluoxastrobin", "retention_time": 7.061409, "precursor_mz": 459.0882, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.03426, 262008.0], [93.0339, 81235.0], [95.04953, 126363.0], [104.04984, 132927.0], [105.04505, 96553.0], [106.02911, 119639.0], [111.04436, 132213.0], [118.05279, 109270.0], [119.03689, 143696.0], [120.04464, 501451.0], [122.04026, 150489.0], [129.01041, 330269.0], [129.04503, 292390.0], [130.02905, 326516.0], [130.04021, 649052.0], [132.04463, 118853.0], [134.04034, 93930.0], [138.011, 2207225.0], [138.99483, 184424.0], [139.00627, 992155.0], [144.03229, 102927.0], [145.04005, 956703.0], [150.03526, 1178492.0], [151.00616, 106379.0], [154.04019, 85122.0], [157.04028, 88434.0], [159.036, 96008.0], [160.02722, 141264.0], [160.04352, 103289.0], [161.03488, 323066.0], [162.03548, 140596.0], [162.04268, 203634.0], [162.0554, 114359.0], [163.00633, 194952.0], [163.05046, 168483.0], [164.03441, 768408.0], [168.00159, 464518.0], [170.03549, 190735.0], [175.03069, 390492.0], [176.0387, 156295.0], [178.02998, 1064297.0], [179.00104, 397625.0], [183.99632, 171687.0], [188.03847, 7591765.0], [188.05785, 92062.0], [189.04591, 91704.0], [190.04181, 129380.0], [191.02574, 180590.0], [202.04166, 121581.0], [205.04123, 347646.0], [205.06093, 241613.0], [214.00674, 231209.0], [214.0412, 97985.0], [216.05721, 78878.0], [218.03612, 98376.0], [223.00748, 102872.0], [223.9912, 115573.0], [225.05933, 90781.0], [228.04449, 112509.0], [229.02827, 136264.0], [230.03622, 724472.0], [240.04454, 142077.0], [241.05283, 128789.0], [244.05261, 88750.0], [246.0312, 274116.0], [251.06181, 83031.0], [252.06947, 77596.0], [255.03178, 103007.0], [257.04721, 91609.0], [266.01273, 226670.0], [274.06223, 117152.0], [277.06509, 115503.0], [278.07285, 221625.0], [279.05734, 137186.0], [280.06467, 243149.0], [304.0531, 127719.0], [306.0679, 3047910.0], [313.04251, 87383.0], [315.03339, 303129.0], [318.06851, 266951.0], [331.0636, 304000.0], [340.02972, 444209.0], [342.04449, 118004.0], [367.03973, 216560.0], [383.03424, 104628.0]]}, {"scannumber": "3979", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H16NO2F3", "inchikey": "PTCGDEVVHUXTMP-UHFFFAOYSA-N", "smiles": "CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "130.02905": "Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO", "145.02599": "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True", "166.06538": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "173.02094": "Theoretical m/z 173.021424, Mass diff 0 (0 ppm), Formula C8H4F3O", "194.0601": "Theoretical m/z 194.060037, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC(N=CC=2C=CC=CC2)=C1, Annotation [C13H11NO-3H]+, Rule of HR True", "214.06641": "Theoretical m/z 214.066817, Mass diff 0 (0 ppm), Formula C13H9FNO", "222.05511": "Theoretical m/z 222.055503, Mass diff 0 (0 ppm), Formula C14H8NO2", "242.06139": "Theoretical m/z 242.061732, Mass diff 0 (0 ppm), Formula C14H9FNO2", "262.06796": "Theoretical m/z 262.067402, Mass diff 0.001 (2.13 ppm), SMILES FC(F)C=1C=CC=CC1C(O)=NC=2C=CC=C(O)C2, Annotation [C14H11F2NO2-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Flutolanil", "retention_time": 6.193638, "precursor_mz": 324.1214, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[111.04436, 4020810.0], [121.03985, 3392917.0], [130.02905, 2402830.0], [145.02599, 877135.0], [166.06538, 168609.0], [173.02094, 3306207.0], [194.0601, 203214.0], [214.06641, 383897.0], [222.05511, 217155.0], [242.05533, 161728.0], [242.06139, 15929322.0], [262.06796, 878870.0]]}, {"scannumber": "3970", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H19NO4", "inchikey": "CIEXPHRYOLIQQD-ZDUSSCGKSA-N", "smiles": "COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.01299": "Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True"}, "num_peaks": "1", "compound_name": "Furalaxyl", "retention_time": 6.193638, "precursor_mz": 302.1392, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.01299, 22120298.0]]}, {"scannumber": "2732", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H14N2OCl2", "inchikey": "PZBPKYOVPCNPJY-AWEZNQCLSA-N", "smiles": "C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"102.04659": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "109.0761": "Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2", "122.99966": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "141.0703": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "175.03131": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "186.97179": "Theoretical m/z 186.9712, Mass diff 0.001 (3.15 ppm), SMILES ClC1=CC=C(C(Cl)=C1)COC, Annotation [C8H8Cl2O-3H]+, Rule of HR True", "200.98682": "Theoretical m/z 200.986841, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(OC)C, Annotation [C9H10Cl2O-3H]+, Rule of HR True", "255.00883": "Theoretical m/z 255.008655, Mass diff 0 (0.69 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)CN2C=NC=C2, Annotation [C11H10Cl2N2O-H]+, Rule of HR True"}, "num_peaks": "17", "compound_name": "Imazalil", "retention_time": 3.913752, "precursor_mz": 297.0566, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[102.04659, 83349.0], [109.0761, 370634.0], [122.99966, 169161.0], [129.07021, 173674.0], [137.01562, 175055.0], [138.02319, 151710.0], [141.0703, 676682.0], [149.01559, 103927.0], [150.02344, 201572.0], [158.97626, 8128112.0], [164.03893, 173925.0], [172.99223, 1736974.0], [175.03131, 122074.0], [176.0387, 901695.0], [186.97179, 139839.0], [200.98682, 142186.0], [255.00883, 411510.0]]}, {"scannumber": "2109", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10N5O2Cl", "inchikey": "YWTYJOPNNQFBPC-UHFFFAOYSA-N", "smiles": "O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"99.05553": "Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O", "105.04505": "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-3H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.06065": "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-H]+, Rule of HR True", "113.00283": "Theoretical m/z 113.002679, Mass diff 0 (1.34 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN]+, Rule of HR False", "119.06059": "Theoretical m/z 119.060373, Mass diff 0 (1.83 ppm), SMILES N=1C=CC=C(C1)CNC, Annotation [C7H10N2-3H]+, Rule of HR True", "120.05593": "Theoretical m/z 120.056172, Mass diff 0 (0 ppm), Formula C6H6N3", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True", "127.01869": "Theoretical m/z 127.018327, Mass diff 0 (2.86 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN]+, Rule of HR False", "128.02625": "Theoretical m/z 128.026152, Mass diff 0 (0.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN+H]+, Rule of HR True", "131.06062": "Theoretical m/z 131.060378, Mass diff 0 (1.85 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-5H]+, Rule of HR True", "132.05562": "Theoretical m/z 132.056172, Mass diff 0 (0 ppm), Formula C7H6N3", "133.076": "Theoretical m/z 133.076028, Mass diff 0 (0.21 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-3H]+, Rule of HR True", "134.07159": "Theoretical m/z 134.071822, Mass diff 0 (0 ppm), Formula C7H8N3", "141.02173": "Theoretical m/z 141.021396, Mass diff 0 (2.37 ppm), SMILES ClC1=NC=C(C=C1)CN, Annotation [C6H7ClN2-H]+, Rule of HR True", "146.0717": "Theoretical m/z 146.071273, Mass diff 0 (2.92 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-5H]+, Rule of HR True", "147.06651": "Theoretical m/z 147.067071, Mass diff 0 (0 ppm), Formula C7H7N4", "148.08702": "Theoretical m/z 148.086923, Mass diff 0 (0.66 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-3H]+, Rule of HR True", "158.07153": "Theoretical m/z 158.071267, Mass diff 0 (1.66 ppm), SMILES N=1C=CC=C(C1)CN2C=NCC2, Annotation [C9H11N3-3H]+, Rule of HR True", "159.06667": "Theoretical m/z 159.067071, Mass diff 0 (0 ppm), Formula C8H7N4", "166.01717": "Theoretical m/z 166.016656, Mass diff 0.001 (3.09 ppm), SMILES ClC1=NC=C(C=C1)CNC=N, Annotation [C7H8ClN3-3H]+, Rule of HR True", "167.03738": "Theoretical m/z 167.037057, Mass diff 0 (1.93 ppm), SMILES ClC1=NC=C(C=C1)CNCC, Annotation [C8H11ClN2-3H]+, Rule of HR True", "173.08266": "Theoretical m/z 173.082177, Mass diff 0 (2.79 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-3H]+, Rule of HR True", "175.09782": "Theoretical m/z 175.097828, Mass diff 0 (0.04 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-H]+, Rule of HR True", "180.03256": "Theoretical m/z 180.032297, Mass diff 0 (1.46 ppm), SMILES ClC1=NC=C(C=C1)CN(C=N)C, Annotation [C8H10ClN3-3H]+, Rule of HR True", "181.02791": "Theoretical m/z 181.027551, Mass diff 0 (1.98 ppm), SMILES ClC1=NC=C(C=C1)CNC(=N)N, Annotation [C7H9ClN4-3H]+, Rule of HR True", "191.09306": "Theoretical m/z 191.093286, Mass diff 0 (0 ppm), Formula C9H11N4O", "194.04849": "Theoretical m/z 194.047947, Mass diff 0.001 (2.8 ppm), SMILES ClC1=NC=C(C=C1)CN2C=NCC2, Annotation [C9H10ClN3-H]+, Rule of HR True", "209.05885": "Theoretical m/z 209.058857, Mass diff 0 (0.03 ppm), SMILES ClC1=NC=C(C=C1)CN2C(=NCC2)N, Annotation [C9H11ClN4-H]+, Rule of HR True"}, "num_peaks": "36", "compound_name": "Imidacloprid", "retention_time": 3.079668, "precursor_mz": 256.0602, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[99.05553, 45726.0], [105.04505, 49039.0], [106.06546, 54345.0], [107.06065, 64812.0], [113.00283, 42520.0], [119.04804, 44604.0], [119.06059, 69901.0], [120.05593, 48869.0], [126.01085, 269914.0], [127.01869, 53555.0], [128.02625, 263416.0], [131.06062, 65155.0], [132.05562, 39478.0], [133.06364, 158210.0], [133.076, 126641.0], [134.07159, 138270.0], [141.02173, 133666.0], [146.05891, 66316.0], [146.0717, 317182.0], [147.06651, 418911.0], [148.08702, 165957.0], [158.07153, 211685.0], [159.06667, 39062.0], [159.07906, 265140.0], [166.01717, 43422.0], [167.03738, 137027.0], [173.08266, 507123.0], [174.09048, 481291.0], [175.09782, 2784924.0], [180.03256, 49532.0], [181.02791, 160573.0], [191.09306, 100802.0], [194.04849, 73037.0], [208.05171, 91411.0], [209.05724, 1316587.0], [209.05885, 3531093.0]]}, {"scannumber": "7168", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22NO4Cl", "inchikey": "KWLVWJPJKJMCSH-JOCHJYFZSA-N", "smiles": "C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"204.10207": "Theoretical m/z 204.101911, Mass diff 0 (0.78 ppm), SMILES C#CCOC1=CC=C(C=C1)CCN=CO, Annotation [C12H13NO2+H]+, Rule of HR True", "328.11053": "Theoretical m/z 328.109877, Mass diff 0.001 (1.99 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C=C2, Annotation [C19H18ClNO2+H]+, Rule of HR True", "356.10495": "Theoretical m/z 356.104786, Mass diff 0 (0.46 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C20H20ClNO3-H]+, Rule of HR True", "412.13226": "Theoretical m/z 412.131025, Mass diff 0.001 (3 ppm), SMILES ClC1=CC=C(C=C1)C(OCC#C)C(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C23H22ClNO4+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Mandipropamid", "retention_time": 6.964275, "precursor_mz": 412.1314, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[204.10207, 530532.0], [328.11053, 16472820.0], [356.10495, 7175862.0], [412.04471, 215694.0], [412.13226, 2828841.0]]}, {"scannumber": "7089", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H13N3", "inchikey": "CIFWZNRJIBNXRE-UHFFFAOYSA-N", "smiles": "CC#Cc1nc(Nc2ccccc2)nc(c1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=C(C#CC)C=C, Annotation [C6H7N-3H]+, Rule of HR True", "91.04182": "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False", "91.05441": "Theoretical m/z 91.054223, Mass diff 0 (2.05 ppm), SMILES C(#CCC=CC)C, Annotation [C7H10-3H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-3H]+, Rule of HR True", "105.04505": "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True", "105.05748": "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-2H]+, Rule of HR False", "106.06546": "Theoretical m/z 106.065128, Mass diff 0 (3.13 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-H]+, Rule of HR True", "107.06065": "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True", "107.07314": "Theoretical m/z 107.072953, Mass diff 0 (1.75 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N]+, Rule of HR False", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.0497": "Theoretical m/z 116.049476, Mass diff 0 (1.93 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-5H]+, Rule of HR True", "117.0574": "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-4H]+, Rule of HR False", "118.05279": "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2]+, Rule of HR False", "118.06553": "Theoretical m/z 118.065126, Mass diff 0 (3.42 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-3H]+, Rule of HR True", "119.06059": "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2+H]+, Rule of HR True", "121.07632": "Theoretical m/z 121.076025, Mass diff 0 (2.44 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2+H]+, Rule of HR True", "128.04958": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.04503": "Theoretical m/z 129.044723, Mass diff 0 (2.38 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-5H]+, Rule of HR True", "129.05762": "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "130.04021": "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES C(#CC)C1=NC(=NC=C1)N, Annotation [C7H7N3-3H]+, Rule of HR True", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.06062": "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES C(#CC)C1=NC=NC(=C1)C, Annotation [C8H8N2-H]+, Rule of HR True", "139.05466": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.0497": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "142.06525": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True", "143.07307": "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N", "146.0717": "Theoretical m/z 146.071277, Mass diff 0 (2.89 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)N, Annotation [C8H9N3-H]+, Rule of HR True", "153.06992": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "154.06532": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06065": "Theoretical m/z 155.060373, Mass diff 0 (1.79 ppm), SMILES C#CC=NCNC=1C=CC=CC1, Annotation [C10H10N2-3H]+, Rule of HR True", "156.06825": "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False", "156.08081": "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N", "157.0762": "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True", "158.08434": "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False", "159.09198": "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True", "166.06538": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "167.06058": "Theoretical m/z 167.060378, Mass diff 0 (1.21 ppm), SMILES C#CC(=NCNC=1C=CC=CC1)C, Annotation [C11H12N2-5H]+, Rule of HR True", "168.06824": "Theoretical m/z 168.068203, Mass diff 0 (0.22 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-4H]+, Rule of HR False", "168.08109": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "169.07619": "Theoretical m/z 169.076028, Mass diff 0 (0.96 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-3H]+, Rule of HR True", "170.0968": "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N", "178.06569": "Theoretical m/z 178.065674, Mass diff -0.001 (0 ppm), Formula C13H8N", "179.06082": "Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2", "180.08119": "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N", "181.07629": "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2", "182.08427": "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-4H]+, Rule of HR False", "182.09682": "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N", "183.09206": "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-3H]+, Rule of HR True", "184.08746": "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True", "184.09952": "Theoretical m/z 184.099493, Mass diff 0 (0.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-2H]+, Rule of HR False", "190.06572": "Theoretical m/z 190.065674, Mass diff -0.001 (0 ppm), Formula C14H8N", "191.06046": "Theoretical m/z 191.060923, Mass diff 0 (0 ppm), Formula C13H7N2", "193.07642": "Theoretical m/z 193.076018, Mass diff 0 (2.08 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-5H]+, Rule of HR True", "194.0717": "Theoretical m/z 194.071277, Mass diff 0 (2.18 ppm), SMILES C#CC1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C12H9N3-H]+, Rule of HR True", "195.09225": "Theoretical m/z 195.091668, Mass diff 0.001 (2.98 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-3H]+, Rule of HR True", "197.10789": "Theoretical m/z 197.107319, Mass diff 0.001 (2.9 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-H]+, Rule of HR True", "205.07669": "Theoretical m/z 205.076573, Mass diff -0.001 (0 ppm), Formula C14H9N2", "207.0918": "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2", "208.08714": "Theoretical m/z 208.086918, Mass diff 0 (1.07 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C13H11N3-H]+, Rule of HR True", "222.10307": "Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3", "224.119": "Theoretical m/z 224.118223, Mass diff 0.001 (3.47 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)NC=2C=CC=CC2, Annotation [C14H13N3+H]+, Rule of HR True"}, "num_peaks": "102", "compound_name": "Mepanipyrim", "retention_time": 6.936112, "precursor_mz": 224.1185, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 517274.0], [90.03403, 2492239.0], [91.04182, 279822.0], [91.05441, 689902.0], [92.0498, 1156467.0], [93.0575, 1581720.0], [94.04169, 907699.0], [94.06544, 4247548.0], [95.04928, 7648441.0], [96.04461, 836099.0], [104.04984, 9863130.0], [105.04505, 4799141.0], [105.05748, 280682.0], [106.05285, 481449.0], [106.06546, 21345988.0], [107.06065, 1636304.0], [107.07314, 792818.0], [115.05464, 3041902.0], [116.0497, 1214108.0], [117.0574, 623912.0], [118.05279, 352181.0], [118.06553, 2089902.0], [119.06059, 6016274.0], [121.07632, 4716914.0], [122.06017, 546355.0], [124.07606, 570495.0], [128.04958, 351035.0], [128.06239, 268794.0], [129.04503, 342815.0], [129.05762, 223642.0], [129.07021, 809903.0], [130.04021, 505143.0], [130.05293, 226615.0], [130.06528, 631733.0], [131.06062, 6745162.0], [132.06825, 1922003.0], [139.05466, 759207.0], [139.08679, 888214.0], [140.0497, 2660486.0], [141.05769, 432867.0], [142.06525, 4535240.0], [143.06068, 6551342.0], [143.07307, 827696.0], [146.06033, 239932.0], [146.0717, 582762.0], [147.07945, 1981982.0], [149.07127, 472905.0], [152.06248, 907036.0], [153.06992, 747588.0], [154.06532, 634466.0], [155.06065, 477098.0], [156.06825, 343240.0], [156.08081, 938982.0], [157.0762, 689823.0], [157.08888, 215289.0], [158.08434, 241364.0], [159.09198, 967686.0], [160.07613, 1334605.0], [165.05745, 274138.0], [166.06538, 1659086.0], [167.06058, 783829.0], [167.07332, 1978108.0], [168.06824, 5290008.0], [168.08109, 220063.0], [169.06438, 286507.0], [169.07619, 592750.0], [170.0968, 225887.0], [178.06569, 490619.0], [179.06082, 272597.0], [179.07304, 1573880.0], [180.08119, 4503916.0], [181.07629, 4276790.0], [181.08871, 558180.0], [182.08427, 8178091.0], [182.09682, 299282.0], [183.07944, 1118528.0], [183.09206, 3652070.0], [184.08746, 3084619.0], [184.09952, 366883.0], [185.0714, 378043.0], [190.06572, 671329.0], [191.06046, 256444.0], [191.07323, 287427.0], [192.06876, 5238670.0], [193.07642, 340761.0], [194.0717, 335171.0], [194.08405, 455850.0], [195.09225, 1664615.0], [196.0995, 1003846.0], [197.09528, 319437.0], [197.10789, 734438.0], [205.07669, 7605397.0], [206.08452, 12079029.0], [207.0798, 627312.0], [207.0918, 5892684.0], [208.08714, 6327165.0], [208.09923, 895713.0], [209.09537, 7619410.0], [221.09558, 532629.0], [222.10307, 5281894.0], [223.11121, 2054946.0], [224.119, 13923746.0]]}, {"scannumber": "1471", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C7H14N4O3", "inchikey": "YKBZOVFACRVRJN-ZCFIWIBFSA-N", "smiles": "CN=C(NN(=O)=O)NCC1COCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"100.0872": "Theoretical m/z 100.086925, Mass diff 0 (2.75 ppm), SMILES N(=C(N)NCC)C, Annotation [C4H11N3-H]+, Rule of HR True", "112.08705": "Theoretical m/z 112.086923, Mass diff 0 (1.13 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-3H]+, Rule of HR True", "114.10273": "Theoretical m/z 114.102573, Mass diff 0 (1.38 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-H]+, Rule of HR True", "128.11842": "Theoretical m/z 128.118229, Mass diff 0 (1.49 ppm), SMILES N(=C(N)NCCCC)C, Annotation [C6H15N3-H]+, Rule of HR True", "203.11415": "Theoretical m/z 203.113859, Mass diff 0 (1.43 ppm), SMILES O=N(=O)NC(=NC)NCC1COCC1, Annotation [C7H14N4O3+H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Dinotefuran", "retention_time": 1.502809, "precursor_mz": 203.1141, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.07939, 212770.0], [100.0872, 147065.0], [101.09495, 14292.0], [112.08705, 103076.0], [113.09509, 522233.0], [114.10273, 536607.0], [127.11057, 50518.0], [128.11842, 69200.0], [129.08989, 1106553.0], [129.12611, 128089.0], [157.12112, 345152.0], [173.11627, 46987.0], [203.11415, 399504.0]]}, {"scannumber": "8648", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H16N4O2F6", "inchikey": "MIFOMMKAVSCNKQ-UHFFFAOYSA-N", "smiles": "N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "110.06045": "Theoretical m/z 110.060041, Mass diff 0 (3.71 ppm), SMILES OC1=CC=C(N)C=C1, Annotation [C6H7NO+H]+, Rule of HR True", "116.0497": "Theoretical m/z 116.049472, Mass diff 0 (1.96 ppm), SMILES N#CC1=CC=C(C=C1)C, Annotation [C8H7N-H]+, Rule of HR True", "128.04958": "Theoretical m/z 128.049478, Mass diff 0 (0.8 ppm), SMILES N#CC1=CC=C(C=C1)CC, Annotation [C9H9N-3H]+, Rule of HR True", "159.04192": "Theoretical m/z 159.041614, Mass diff 0 (1.92 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C, Annotation [C8H7F3-H]+, Rule of HR True", "171.04201": "Theoretical m/z 171.04162, Mass diff 0 (2.28 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)CC, Annotation [C9H9F3-3H]+, Rule of HR True", "174.05289": "Theoretical m/z 174.052504, Mass diff 0 (2.22 ppm), SMILES FC(F)(F)C=1C=CC=C(C=N)C1, Annotation [C8H6F3N+H]+, Rule of HR True", "176.03242": "Theoretical m/z 176.031772, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-H]+, Rule of HR True", "177.04025": "Theoretical m/z 177.039597, Mass diff 0.001 (3.69 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO]+, Rule of HR False", "178.04784": "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True", "190.065": "Theoretical m/z 190.065515, Mass diff 0 (0 ppm), Formula C6H9F5N", "191.07323": "Theoretical m/z 191.073299, Mass diff 0 (0 ppm), Formula C9H8FN4", "204.02695": "Theoretical m/z 204.027238, Mass diff 0 (0 ppm), Formula C8H5F3NO2", "219.09236": "Theoretical m/z 219.091678, Mass diff 0.001 (3.11 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C=2C=CC=CC2, Annotation [C15H12N2-H]+, Rule of HR True", "220.05638": "Theoretical m/z 220.057395, Mass diff 0 (0 ppm), Formula C12H8F2NO", "221.05324": "Theoretical m/z 221.053236, Mass diff 0 (0.02 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NC(=N)O, Annotation [C8H7F3N2O2+H]+, Rule of HR True", "233.05731": "Theoretical m/z 233.05781, Mass diff 0 (0 ppm), Formula C14H8F3", "238.06659": "Theoretical m/z 238.066817, Mass diff 0 (0 ppm), Formula C15H9FNO", "240.06252": "Theoretical m/z 240.063624, Mass diff 0.001 (0 ppm), Formula C12H9F3NO", "245.07082": "Theoretical m/z 245.071329, Mass diff 0 (0 ppm), Formula C8H10F5N2O", "247.06392": "Theoretical m/z 247.063129, Mass diff -0.001 (0 ppm), Formula C11H8FN4O2", "247.06705": "Theoretical m/z 247.067151, Mass diff 0 (0 ppm), Formula C16H8FN2", "260.0687": "Theoretical m/z 260.06817, Mass diff 0.001 (2.04 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)CC=2C=CC=CC2, Annotation [C15H12F3N-3H]+, Rule of HR True", "267.07318": "Theoretical m/z 267.072839, Mass diff 0 (1.28 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)F, Annotation [C16H12F2N2-3H]+, Rule of HR True", "273.06406": "Theoretical m/z 273.065101, Mass diff 0 (0 ppm), Formula C12H9F4N2O", "273.07617": "Theoretical m/z 273.077086, Mass diff 0.001 (3.36 ppm), SMILES N#CC1=CC=C(C=C1)CC=NN=CNC2=CC=C(O)C=C2, Annotation [C16H14N4O-5H]+, Rule of HR True", "287.07932": "Theoretical m/z 287.079059, Mass diff 0 (0.91 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)(F)F, Annotation [C16H11F3N2-H]+, Rule of HR True", "330.08609": "Theoretical m/z 330.084888, Mass diff 0.001 (3.64 ppm), SMILES N#CC1=CC=C(C=C1)CC(=NN=CO)C2=CC=CC(=C2)C(F)(F)F, Annotation [C17H12F3N3O-H]+, Rule of HR True"}, "num_peaks": "33", "compound_name": "Metaflumizone", "retention_time": 7.19479, "precursor_mz": 507.1251, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 112603.0], [92.0498, 159120.0], [93.0575, 96261.0], [110.06045, 137716.0], [116.0497, 2188022.0], [128.04958, 82526.0], [159.04192, 72170.0], [171.04201, 111513.0], [174.05289, 67561.0], [176.03242, 127986.0], [177.04025, 145377.0], [178.04784, 4081576.0], [190.065, 44917.0], [191.07323, 105042.0], [204.02695, 55744.0], [218.08452, 1276107.0], [219.09236, 53088.0], [220.05638, 42611.0], [221.05324, 329863.0], [233.05731, 59799.0], [238.06659, 64784.0], [240.06252, 447032.0], [245.07082, 222043.0], [247.06392, 273902.0], [247.06705, 1414469.0], [260.0687, 348712.0], [267.07318, 2569566.0], [273.06406, 84541.0], [273.07617, 78440.0], [286.07156, 143270.0], [287.07932, 2154516.0], [288.0871, 575359.0], [330.08609, 207585.0]]}, {"scannumber": "3592", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H21NO4", "inchikey": "ZQEIXNIJLIKNTD-LBPRGKRZSA-N", "smiles": "COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.06991": "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "117.0574": "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False", "118.06519": "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.081": "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True", "121.08883": "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.0731": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "134.09659": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.08881": "Theoretical m/z 145.088604, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False", "146.09682": "Theoretical m/z 146.096429, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True", "148.11217": "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True", "150.09151": "Theoretical m/z 150.091337, Mass diff 0 (1.15 ppm), SMILES O=CNC=1C(=CC=CC1C)C, Annotation [C9H11NO+H]+, Rule of HR True", "158.0966": "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N", "160.11201": "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N", "162.12798": "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N", "164.10716": "Theoretical m/z 164.106993, Mass diff 0 (1.02 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO+H]+, Rule of HR True", "192.13879": "Theoretical m/z 192.138288, Mass diff 0 (2.61 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True", "220.13348": "Theoretical m/z 220.133213, Mass diff 0 (1.21 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True"}, "num_peaks": "24", "compound_name": "Metalaxyl", "retention_time": 5.550616, "precursor_mz": 280.1547, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 81742.0], [105.06991, 446715.0], [117.0574, 85397.0], [118.06519, 181419.0], [119.0857, 203031.0], [120.081, 86040.0], [121.08883, 168662.0], [130.06528, 459915.0], [131.0731, 294735.0], [132.08089, 1629425.0], [133.08878, 1053467.0], [134.09659, 2186175.0], [144.08099, 390383.0], [145.08881, 2412390.0], [146.09682, 729220.0], [147.10434, 123350.0], [148.11217, 2255058.0], [150.09151, 223495.0], [158.0966, 105904.0], [160.11201, 8036024.0], [162.12798, 1800051.0], [164.10716, 139534.0], [192.13879, 614235.0], [220.13348, 136200.0]]}, {"scannumber": "4181", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17N4Cl", "inchikey": "HZJKXKUJVSEEFU-HNNXBMFYSA-N", "smiles": "CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "115.05431": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06212": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "125.01533": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "128.04958": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "150.0106": "Theoretical m/z 150.010502, Mass diff 0 (0.66 ppm), SMILES N#CCC1=CC=C(Cl)C=C1, Annotation [C8H6ClN-H]+, Rule of HR True", "151.03107": "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl", "153.06992": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "164.02652": "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN-H]+, Rule of HR True", "166.04185": "Theoretical m/z 166.041807, Mass diff 0 (0.26 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN+H]+, Rule of HR True", "175.03131": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "178.04208": "Theoretical m/z 178.041797, Mass diff 0 (1.59 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True"}, "num_peaks": "18", "compound_name": "Myclobutanil", "retention_time": 6.259462, "precursor_mz": 289.1221, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 46919.0], [98.99973, 29039.0], [115.05431, 84807.0], [116.06212, 93918.0], [125.01308, 47666.0], [125.01533, 2894088.0], [128.04958, 45144.0], [130.06528, 66651.0], [137.01562, 42490.0], [149.01559, 47429.0], [150.0106, 90969.0], [151.03107, 531808.0], [153.06992, 32172.0], [164.02652, 222253.0], [166.04185, 38601.0], [168.09337, 31175.0], [175.03131, 41390.0], [178.04208, 93247.0]]}, {"scannumber": "3029", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H18N2O4", "inchikey": "UWVQIROCRJWDKL-UHFFFAOYSA-N", "smiles": "COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"102.05517": "Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "160.07613": "Theoretical m/z 160.075693, Mass diff 0 (2.73 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True", "192.10234": "Theoretical m/z 192.101902, Mass diff 0 (2.28 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True", "219.11325": "Theoretical m/z 219.112802, Mass diff 0 (2.05 ppm), SMILES O=C(N(NC)C=1C(=CC=CC1C)C)COC, Annotation [C12H18N2O2-3H]+, Rule of HR True", "279.13367": "Theoretical m/z 279.133924, Mass diff 0 (0.91 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC2C)C, Annotation [C14H18N2O4+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Oxadixyl", "retention_time": 4.402048, "precursor_mz": 279.1344, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[102.05517, 448694.0], [132.08089, 139055.0], [133.08878, 111093.0], [160.07613, 49235.0], [192.10234, 94587.0], [219.11325, 4470994.0], [279.13367, 216370.0]]}, {"scannumber": "7968", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H16N3O2Cl3", "inchikey": "TVLSRXXIMLFWEO-UHFFFAOYSA-N", "smiles": "CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"265.95453": "Theoretical m/z 265.953693, Mass diff 0.001 (3.15 ppm), SMILES O=CNCCOC=1C(Cl)=CC(Cl)=CC1Cl, Annotation [C9H8Cl3NO2-H]+, Rule of HR True", "308.00125": "Theoretical m/z 308.000629, Mass diff 0.001 (2.02 ppm), SMILES O=CN(CCOC=1C(Cl)=CC(Cl)=CC1Cl)CCC, Annotation [C12H14Cl3NO2-H]+, Rule of HR True", "376.03964": "Theoretical m/z 376.038099, Mass diff 0.002 (4.1 ppm), SMILES O=C(N1C=NC=C1)N(CCOC=2C(Cl)=CC(Cl)=CC2Cl)CCC, Annotation [C15H16Cl3N3O2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Prochloraz", "retention_time": 7.089308, "precursor_mz": 376.0388, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[265.95453, 2776909.0], [308.00125, 53942956.0], [376.03964, 3704219.0]]}, {"scannumber": "2214", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ISEUFVQQFVOBCY-UHFFFAOYSA-N", "smiles": "COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3", "97.03974": "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Prometon_1", "retention_time": 3.185351, "precursor_mz": 226.1667, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 254026.0], [85.07622, 1248785.0], [86.03511, 7693232.0], [96.05572, 2045746.0], [97.03974, 2776563.0], [99.06665, 1175450.0], [100.05066, 9824308.0], [110.04619, 496522.0], [110.0716, 223643.0], [114.06643, 4195590.0], [128.08185, 3094754.0], [138.07761, 783556.0], [142.07253, 19868644.0], [168.0881, 278497.0], [170.10394, 12296676.0], [184.11964, 1858746.0]]}, {"scannumber": "2376", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ISEUFVQQFVOBCY-UHFFFAOYSA-N", "smiles": "COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3", "97.03974": "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True", "113.0825": "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True", "125.0461": "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1NC(=NCN1)OC, Annotation [C4H8N4O-3H]+, Rule of HR True", "127.09787": "Theoretical m/z 127.097828, Mass diff 0 (0.33 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07755": "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True", "226.16615": "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NC(C)C)NC(=NC(C)C)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Prometon_2", "retention_time": 3.288845, "precursor_mz": 226.1663, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 203704.0], [85.07622, 1795800.0], [86.03511, 4360152.0], [96.05572, 3992152.0], [97.03974, 3296917.0], [99.06665, 489124.0], [100.05066, 11922340.0], [110.04619, 311190.0], [110.0716, 143123.0], [113.0825, 152844.0], [114.06643, 5615716.0], [125.0461, 170765.0], [127.09787, 169642.0], [128.08185, 4145137.0], [129.0112, 167032.0], [138.07761, 953215.0], [142.07253, 8482599.0], [153.07755, 208846.0], [168.0881, 343548.0], [170.10394, 12923365.0], [184.11964, 137608.0], [226.16615, 243943.0]]}, {"scannumber": "1328", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H11N5O", "inchikey": "QHMTXANCGGJZRX-UHFFFAOYSA-N", "smiles": "CC1=NN=C(N(C1)N=Cc1cccnc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "105.04506": "Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Pymetrozine", "retention_time": 1.373368, "precursor_mz": 218.1044, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[96.04461, 383408.0], [105.04506, 15166273.0]]}, {"scannumber": "3243", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H15NO2", "inchikey": "YPCALTGLHFLNGA-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccccc1)C1=C(C)OCCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.04928": "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1C=C(C)CCC1, Annotation [C6H10O-3H]+, Rule of HR True", "97.02871": "Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True", "97.06489": "Theoretical m/z 97.064792, Mass diff 0 (1.01 ppm), SMILES O1C(=CCCC1)C, Annotation [C6H10O-H]+, Rule of HR True", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "125.05998": "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2"}, "num_peaks": "8", "compound_name": "Pyracarbolid", "retention_time": 4.72542, "precursor_mz": 218.1182, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.04956, 222486.0], [95.04928, 559755.0], [97.02871, 2882447.0], [97.06489, 514552.0], [105.04477, 279492.0], [107.04936, 2653095.0], [115.03907, 949155.0], [125.05998, 14590636.0]]}, {"scannumber": "3684", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H13N3", "inchikey": "ZLIBICFPKPWGIZ-UHFFFAOYSA-N", "smiles": "Cc1cc(C)nc(n1)Nc1ccccc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "107.06065": "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.0497": "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N", "117.0574": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "118.05279": "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-2H]+, Rule of HR False", "118.06519": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.06059": "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-H]+, Rule of HR True", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.06062": "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "139.05466": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.0497": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "142.06525": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True", "143.07307": "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N", "154.06532": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "156.06825": "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False", "156.08081": "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N", "158.08434": "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False", "158.0966": "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N", "159.09198": "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True", "166.06538": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "168.06824": "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False", "173.10771": "Theoretical m/z 173.107319, Mass diff 0 (2.26 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-H]+, Rule of HR True", "181.07629": "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2", "182.08427": "Theoretical m/z 182.084398, Mass diff 0 (0 ppm), Formula C12H10N2", "183.09206": "Theoretical m/z 183.092223, Mass diff 0 (0 ppm), Formula C12H11N2", "184.08679": "Theoretical m/z 184.086918, Mass diff 0 (0.69 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True", "198.10313": "Theoretical m/z 198.103122, Mass diff -0.001 (0 ppm), Formula C12H12N3", "200.11862": "Theoretical m/z 200.118223, Mass diff 0 (1.98 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3+H]+, Rule of HR True"}, "num_peaks": "43", "compound_name": "Pyrimethanil", "retention_time": 5.598423, "precursor_mz": 200.1186, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 269141.0], [92.0498, 1006183.0], [93.0575, 798806.0], [95.04928, 864623.0], [105.04505, 538940.0], [107.06065, 6806452.0], [115.05464, 651194.0], [116.0497, 189558.0], [117.0574, 297627.0], [118.05279, 470418.0], [118.06519, 941436.0], [119.06059, 1862863.0], [125.07124, 2658422.0], [129.07021, 373721.0], [131.06062, 510426.0], [132.08089, 163131.0], [139.05466, 180641.0], [140.0497, 332716.0], [141.05769, 348146.0], [142.06525, 1271766.0], [143.06068, 2584610.0], [143.07307, 643411.0], [154.06532, 150404.0], [155.06065, 150810.0], [156.06825, 358067.0], [156.08081, 843618.0], [158.08434, 235445.0], [158.0966, 250403.0], [159.09198, 1057014.0], [166.06538, 692025.0], [167.07332, 885398.0], [168.06824, 6869380.0], [173.10771, 334158.0], [173.50755, 193551.0], [181.07629, 2021052.0], [182.08163, 471666.0], [182.08427, 7602030.0], [183.09206, 8147444.0], [184.08679, 232595.0], [185.09505, 609372.0], [198.10313, 499158.0], [199.11044, 154902.0], [200.11862, 13352280.0]]}, {"scannumber": "10159", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H19NO3", "inchikey": "NHDHVHZZCFYRSB-INIZCTEOSA-N", "smiles": "CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05465": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "96.04461": "Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.06531": "Theoretical m/z 133.064798, Mass diff 0.001 (3.85 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-3H]+, Rule of HR True", "134.07285": "Theoretical m/z 134.072623, Mass diff 0 (1.69 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-2H]+, Rule of HR False", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.07043": "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9", "157.06509": "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O", "181.06517": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "185.05991": "Theoretical m/z 185.059711, Mass diff 0 (1.07 ppm), SMILES OC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C12H10O2-H]+, Rule of HR True", "194.07315": "Theoretical m/z 194.073165, Mass diff -0.001 (0 ppm), Formula C14H10O", "199.07576": "Theoretical m/z 199.075351, Mass diff 0 (2.05 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(OC)C=C2, Annotation [C13H12O2-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Pyriproxyfen", "retention_time": 7.483148, "precursor_mz": 322.1441, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05465, 1995486.0], [95.04953, 2794273.0], [96.04461, 57722984.0], [105.04505, 1487815.0], [105.0702, 2138528.0], [115.05464, 2166874.0], [119.04944, 13154060.0], [128.06239, 2789226.0], [129.07021, 18069414.0], [133.06531, 2250340.0], [134.07285, 5007071.0], [141.07028, 4802710.0], [153.07043, 578116.0], [155.06065, 601649.0], [157.06509, 3489445.0], [170.07298, 834102.0], [181.06517, 682957.0], [185.05991, 13867037.0], [186.06801, 602621.0], [194.07315, 653455.0], [199.07576, 804230.0]]}, {"scannumber": "5448", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H19NO2", "inchikey": "BCTQJXQXJVLSIG-UHFFFAOYSA-N", "smiles": "CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O-H]+, Rule of HR True", "108.0449": "Theoretical m/z 108.044391, Mass diff 0.001 (4.71 ppm), SMILES OC1=CC=CC(N)=C1, Annotation [C6H7NO-H]+, Rule of HR True", "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O+H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "119.04979": "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O", "136.03949": "Theoretical m/z 136.03931, Mass diff 0 (1.32 ppm), SMILES OC=NC=1C=CC=C(O)C1, Annotation [C7H7NO2-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Mepronil", "retention_time": 6.63015, "precursor_mz": 270.1492, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05465, 4818532.0], [107.04936, 268915.0], [108.0449, 232011.0], [109.0651, 1528311.0], [111.04436, 177960.0], [119.04979, 16405699.0], [119.0592, 353581.0], [136.03949, 166339.0]]}, {"scannumber": "3190", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H35NO2", "inchikey": "PUYXTUJWRLOUCW-PQUAAJSLSA-N", "smiles": "CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"100.11219": "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True", "102.09142": "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True", "126.12786": "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True", "144.13857": "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Spiroxamine_2", "retention_time": 4.628222, "precursor_mz": 298.2747, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[100.11219, 10585697.0], [102.09142, 415934.0], [126.12786, 286929.0], [144.13857, 10367585.0]]}, {"scannumber": "8797", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H24N3OCl", "inchikey": "ZZYSLNWGKKDOML-UHFFFAOYSA-N", "smiles": "CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"90.01088": "Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08593": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "117.02172": "Theoretical m/z 117.021398, Mass diff 0 (2.75 ppm), SMILES ClC=1C=NN(C1)C, Annotation [C4H5ClN2+H]+, Rule of HR True", "117.06997": "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True", "130.02946": "Theoretical m/z 130.029221, Mass diff 0 (1.84 ppm), SMILES ClC1=CNN=C1CC, Annotation [C5H7ClN2]+, Rule of HR False", "131.08559": "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "132.09351": "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False", "145.05318": "Theoretical m/z 145.052702, Mass diff 0 (3.3 ppm), SMILES ClC1=CN(N=C1CC)C, Annotation [C6H9ClN2+H]+, Rule of HR True", "145.10149": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.11679": "Theoretical m/z 147.116825, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True", "171.03239": "Theoretical m/z 171.031971, Mass diff 0 (2.45 ppm), SMILES O=CC1=C(Cl)C(=NN1C)CC, Annotation [C7H9ClN2O-H]+, Rule of HR True", "188.05853": "Theoretical m/z 188.058515, Mass diff 0 (0.08 ppm), SMILES O=C(N)C1=C(Cl)C(=NN1C)CC, Annotation [C7H10ClN3O+H]+, Rule of HR True", "200.05861": "Theoretical m/z 200.058521, Mass diff 0 (0.45 ppm), SMILES O=C(NC)C1=C(Cl)C(=NN1C)CC, Annotation [C8H12ClN3O-H]+, Rule of HR True", "334.16821": "Theoretical m/z 334.168074, Mass diff 0 (0.41 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(Cl)C(=NN2C)CC, Annotation [C18H24ClN3O+H]+, Rule of HR True"}, "num_peaks": "17", "compound_name": "Tebufenpyrad", "retention_time": 7.223254, "precursor_mz": 334.1692, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.01088, 682936.0], [91.05441, 694638.0], [105.0702, 2926113.0], [107.08593, 482744.0], [117.02172, 17275010.0], [117.06997, 1213127.0], [119.0857, 4335492.0], [130.02946, 271510.0], [131.08559, 179894.0], [132.09351, 4494128.0], [145.05318, 15327344.0], [145.10149, 224176.0], [147.11679, 8812113.0], [171.03239, 1499108.0], [188.05853, 456215.0], [200.05861, 396435.0], [334.16821, 933979.0]]}, {"scannumber": "2214", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "smiles": "CCN=c1nc([nH]c(n1)OC)NC(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "114.06643": "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Terbumeton_1", "retention_time": 3.185351, "precursor_mz": 226.1667, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 254026.0], [85.07622, 1248785.0], [86.03511, 7693232.0], [96.05572, 2045746.0], [97.03974, 2776563.0], [99.06665, 1175450.0], [100.05066, 9824308.0], [110.04619, 496522.0], [110.0716, 223643.0], [114.06643, 4195590.0], [128.08185, 3094754.0], [138.07761, 783556.0], [142.07253, 19868644.0], [168.0881, 278497.0], [170.10394, 12296676.0], [184.11964, 1858746.0]]}, {"scannumber": "2376", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "smiles": "CCN=c1nc([nH]c(n1)OC)NC(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True", "114.06643": "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True", "125.0461": "Theoretical m/z 125.045787, Mass diff 0 (2.5 ppm), SMILES N=C1N=CNC(=N1)OC, Annotation [C4H6N4O-H]+, Rule of HR True", "127.09787": "Theoretical m/z 127.098371, Mass diff 0 (0 ppm), Formula C5H11N4", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07755": "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES N1=CNC(=NC1=NCC)OC, Annotation [C6H10N4O-H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True", "226.16615": "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(N=C(NC1OC)NC(C)(C)C)=NCC, Annotation [C10H19N5O+H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Terbumeton_2", "retention_time": 3.288845, "precursor_mz": 226.1663, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 203704.0], [85.07622, 1795800.0], [86.03511, 4360152.0], [96.05572, 3992152.0], [97.03974, 3296917.0], [99.06665, 489124.0], [100.05066, 11922340.0], [110.04619, 311190.0], [110.0716, 143123.0], [113.0825, 152844.0], [114.06643, 5615716.0], [125.0461, 170765.0], [127.09787, 169642.0], [128.08185, 4145137.0], [129.0112, 167032.0], [138.07761, 953215.0], [142.07253, 8482599.0], [153.07755, 208846.0], [168.0881, 343548.0], [170.10394, 12923365.0], [184.11964, 137608.0], [226.16615, 243943.0]]}, {"scannumber": "4753", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H16N3O2Cl", "inchikey": "WURBVZBTWMNKQT-ZDUSSCGKSA-N", "smiles": "O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.03366": "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "94.04145": "Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "95.04928": "Theoretical m/z 95.049139, Mass diff 0 (1.48 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "103.03109": "Theoretical m/z 103.031453, Mass diff 0 (0 ppm), Formula C5H8Cl", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "109.0651": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "110.03504": "Theoretical m/z 110.034885, Mass diff 0 (1.41 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True", "110.99978": "Theoretical m/z 110.999607, Mass diff 0 (1.56 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl-H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "113.0154": "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "119.06059": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "120.05734": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "121.03985": "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O", "125.01533": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "126.99488": "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True", "127.03099": "Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl", "129.01041": "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True", "133.10155": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "139.00583": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "141.0105": "Theoretical m/z 141.010166, Mass diff 0 (2.37 ppm), SMILES ClC1=CC=C(OC)C=C1, Annotation [C7H7ClO-H]+, Rule of HR True", "146.07265": "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O", "147.08089": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "155.02592": "Theoretical m/z 155.026368, Mass diff 0 (0 ppm), Formula C8H8ClO", "159.02092": "Theoretical m/z 159.021282, Mass diff 0 (0 ppm), Formula C7H8ClO2", "161.09631": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "175.07544": "Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2", "190.09877": "Theoretical m/z 190.098837, Mass diff 0 (0.35 ppm), SMILES O=C(COC=1C=CC=CC1)C(C)(C)C, Annotation [C12H16O2-2H]+, Rule of HR False", "197.073": "Theoretical m/z 197.073318, Mass diff 0 (0 ppm), Formula C11H14ClO"}, "num_peaks": "34", "compound_name": "Triadimefon", "retention_time": 6.495691, "precursor_mz": 294.101, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 220380.0], [93.03366, 110759.0], [94.04145, 226678.0], [95.04928, 293143.0], [98.99973, 2161492.0], [103.03109, 47635.0], [105.04505, 158971.0], [107.04936, 77343.0], [109.0651, 56624.0], [110.03504, 91263.0], [110.99978, 78358.0], [111.04436, 239293.0], [113.0154, 1133437.0], [119.04944, 129126.0], [119.06059, 60561.0], [120.05734, 170448.0], [121.03985, 123630.0], [125.01533, 88037.0], [126.99488, 4331208.0], [127.03099, 234800.0], [129.01041, 2984985.0], [133.10155, 53571.0], [137.01562, 52817.0], [139.00583, 1903109.0], [141.0105, 4051184.0], [146.07265, 75724.0], [147.08089, 154110.0], [155.02592, 1609516.0], [159.02092, 270169.0], [161.09631, 105167.0], [173.50877, 58953.0], [175.07544, 124355.0], [190.09877, 46793.0], [197.073, 124633.0]]}, {"scannumber": "8085", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H19N2O4F3", "inchikey": "ONCZDRURRATYFI-UHFFFAOYSA-N", "smiles": "CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03905": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.07049": "Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9", "116.05004": "Theoretical m/z 116.049478, Mass diff 0.001 (4.84 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-3H]+, Rule of HR True", "117.05774": "Theoretical m/z 117.057303, Mass diff 0 (3.73 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-2H]+, Rule of HR False", "118.06553": "Theoretical m/z 118.065128, Mass diff 0 (3.41 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-H]+, Rule of HR True", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "130.06567": "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N", "131.07352": "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N", "132.04504": "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True", "132.08128": "Theoretical m/z 132.081324, Mass diff -0.001 (0 ppm), Formula C9H10N", "134.06033": "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True", "145.02644": "Theoretical m/z 145.025959, Mass diff 0 (3.32 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True", "146.06033": "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-3H]+, Rule of HR True", "147.06844": "Theoretical m/z 147.067862, Mass diff 0.001 (3.93 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-2H]+, Rule of HR False", "163.03706": "Theoretical m/z 163.037074, Mass diff -0.001 (0 ppm), Formula C7H6F3O", "173.03255": "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2", "186.05302": "Theoretical m/z 186.052509, Mass diff 0.001 (2.75 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True", "206.08214": "Theoretical m/z 206.081165, Mass diff 0.001 (4.73 ppm), SMILES O=C(OC)C(=NOC)C=1C=CC=CC1C, Annotation [C11H13NO3-H]+, Rule of HR True"}, "num_peaks": "20", "compound_name": "Trifloxystrobin", "retention_time": 7.117416, "precursor_mz": 409.1378, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03905, 311273.0], [91.05465, 552137.0], [105.07049, 281496.0], [116.05004, 3644672.0], [117.05774, 1059431.0], [118.06553, 996646.0], [119.04944, 261371.0], [130.06567, 752094.0], [131.07352, 3968814.0], [132.04504, 549533.0], [132.08128, 1313192.0], [134.06033, 476020.0], [145.02644, 9201794.0], [146.06033, 1786913.0], [147.06844, 435652.0], [161.0475, 625467.0], [163.03706, 449951.0], [173.03255, 3885334.0], [186.05302, 16153518.0], [206.08214, 362046.0]]}, {"scannumber": "7511", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H16Cl3NO2", "inchikey": "SOUGWDPPRBKJEX-AWEZNQCLSA-N", "smiles": "CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"122.99966": "Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True", "158.97681": "Theoretical m/z 158.976276, Mass diff 0.001 (3.36 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2-H]+, Rule of HR True", "160.99211": "Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True", "176.98717": "Theoretical m/z 176.986845, Mass diff 0 (1.84 ppm), SMILES ClC=1C=C(Cl)C=C(C1)CO, Annotation [C7H6Cl2O+H]+, Rule of HR True", "186.97179": "Theoretical m/z 186.971745, Mass diff -0.001 (0 ppm), Formula C8H5Cl2O", "203.99802": "Theoretical m/z 203.99774, Mass diff 0 (1.37 ppm), SMILES ClC=1C=C(C=C(Cl)C1C)C(=N)O, Annotation [C8H7Cl2NO+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Zoxamide", "retention_time": 7.042906, "precursor_mz": 336.0327, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[122.99966, 189624.0], [158.97681, 2350836.0], [160.99211, 84080.0], [176.98717, 132424.0], [186.97179, 7551578.0], [186.98138, 1310863.0], [203.99802, 105210.0]]}, {"scannumber": "10658", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H8NOCl2F", "inchikey": "WRPIRSINYZBGPK-UHFFFAOYSA-N", "smiles": "Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"113.04024": "Theoretical m/z 113.039717, Mass diff 0.001 (4.63 ppm), SMILES FC1=CC=C(O)C=C1, Annotation [C6H5FO+H]+, Rule of HR True", "123.00003": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "133.05254": "Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO", "150.01109": "Theoretical m/z 150.011052, Mass diff -0.001 (0 ppm), Formula C8H5ClN", "162.01112": "Theoretical m/z 162.010502, Mass diff 0.001 (3.82 ppm), SMILES ClC1=CC=C2C=CC=NC2=C1, Annotation [C9H6ClN-H]+, Rule of HR True", "168.02145": "Theoretical m/z 168.021617, Mass diff 0 (0 ppm), Formula C8H7ClNO", "183.97221": "Theoretical m/z 183.972079, Mass diff -0.001 (0 ppm), Formula C8H4Cl2N", "184.97952": "Theoretical m/z 184.979417, Mass diff -0.001 (0 ppm), Formula C11H2ClO", "196.98022": "Theoretical m/z 196.979356, Mass diff 0.001 (4.39 ppm), SMILES ClC1=CC(Cl)=C2C=CC=NC2=C1, Annotation [C9H5Cl2N]+, Rule of HR False", "210.0717": "Theoretical m/z 210.071903, Mass diff 0 (0 ppm), Formula C14H9FN", "213.98238": "Theoretical m/z 213.982099, Mass diff 0 (1.31 ppm), SMILES ClC=1C=C(Cl)C2=C(O)C=CN=C2C1, Annotation [C9H5Cl2NO+H]+, Rule of HR True", "217.02182": "Theoretical m/z 217.022031, Mass diff 0 (0 ppm), Formula C13H7ClF", "219.02536": "Theoretical m/z 219.024618, Mass diff -0.001 (0 ppm), Formula C15H4FO", "238.06659": "Theoretical m/z 238.066272, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=CC=CC32)C=C1, Annotation [C15H10FNO-H]+, Rule of HR True", "244.03317": "Theoretical m/z 244.03293, Mass diff -0.001 (0 ppm), Formula C14H8ClFN", "254.03786": "Theoretical m/z 254.036716, Mass diff 0.001 (4.5 ppm), SMILES ClC=1C=CC=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H10ClNO-H]+, Rule of HR True", "272.02798": "Theoretical m/z 272.027301, Mass diff 0.001 (2.49 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=CC32)C=C1, Annotation [C15H9ClFNO-H]+, Rule of HR True", "280.00934": "Theoretical m/z 280.009608, Mass diff 0 (0 ppm), Formula C14H9Cl2FN", "287.99789": "Theoretical m/z 287.99776, Mass diff 0 (0.45 ppm), SMILES ClC=1C=C(Cl)C=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H9Cl2NO-H]+, Rule of HR True", "308.00415": "Theoretical m/z 308.003981, Mass diff 0 (0.55 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=C(Cl)C32)C=C1, Annotation [C15H8Cl2FNO+H]+, Rule of HR True"}, "num_peaks": "28", "compound_name": "Quinoxyfen", "retention_time": 7.693292, "precursor_mz": 308.0046, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[113.04024, 951160.0], [123.00003, 519051.0], [123.03591, 2234640.0], [133.05254, 505534.0], [150.01109, 1173838.0], [162.01112, 4388227.0], [168.02145, 1536952.0], [178.01723, 957090.0], [183.97221, 586345.0], [184.97952, 1042789.0], [196.98022, 34758736.0], [209.06372, 991608.0], [210.0717, 743797.0], [212.97452, 543051.0], [213.98238, 16892596.0], [217.02182, 350576.0], [219.02536, 368183.0], [225.03487, 908834.0], [237.05934, 2476225.0], [238.06659, 390133.0], [244.03317, 3467599.0], [245.04095, 5069296.0], [253.02917, 653474.0], [254.03786, 417640.0], [272.02798, 14312807.0], [280.00934, 1380984.0], [287.99789, 1053238.0], [308.00415, 16622164.0]]}, {"scannumber": "10564", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22O6", "inchikey": "JUVIOZPCNVVQFO-NDXORKPFSA-N", "smiles": "COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "94.04169": "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "96.05724": "Theoretical m/z 96.057515, Mass diff 0 (0 ppm), Formula C6H8O", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True", "108.05726": "Theoretical m/z 108.056969, Mass diff 0 (2.69 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O]+, Rule of HR False", "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O+H]+, Rule of HR True", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "118.04178": "Theoretical m/z 118.041319, Mass diff 0 (3.9 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-2H]+, Rule of HR False", "119.04944": "Theoretical m/z 119.049144, Mass diff 0 (2.48 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06523": "Theoretical m/z 121.064794, Mass diff 0 (3.6 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O+H]+, Rule of HR True", "122.03665": "Theoretical m/z 122.036231, Mass diff 0 (3.44 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False", "123.04434": "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-H]+, Rule of HR True", "124.05232": "Theoretical m/z 124.051881, Mass diff 0 (3.54 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2]+, Rule of HR False", "125.05998": "Theoretical m/z 125.059706, Mass diff 0 (2.19 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2+H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.04935": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "132.05725": "Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O", "133.02864": "Theoretical m/z 133.028411, Mass diff 0 (1.72 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-5H]+, Rule of HR True", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.04427": "Theoretical m/z 135.044061, Mass diff 0 (1.55 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-3H]+, Rule of HR True", "135.08092": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "136.05228": "Theoretical m/z 136.051886, Mass diff 0 (2.9 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-2H]+, Rule of HR False", "137.05997": "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-H]+, Rule of HR True", "139.07579": "Theoretical m/z 139.075361, Mass diff 0 (3.08 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2+H]+, Rule of HR True", "141.07028": "Theoretical m/z 141.069869, Mass diff 0 (2.91 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-5H]+, Rule of HR True", "143.08594": "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-3H]+, Rule of HR True", "145.0649": "Theoretical m/z 145.064792, Mass diff 0 (0.74 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O-H]+, Rule of HR True", "147.04451": "Theoretical m/z 147.044056, Mass diff 0 (3.09 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2-H]+, Rule of HR True", "147.08089": "Theoretical m/z 147.080442, Mass diff 0 (3.04 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O+H]+, Rule of HR True", "148.0522": "Theoretical m/z 148.051881, Mass diff 0 (2.16 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2]+, Rule of HR False", "149.02341": "Theoretical m/z 149.023315, Mass diff 0 (0.64 ppm), SMILES OC1=CC=C(OC)C=C1OC, Annotation [C8H10O3-5H]+, Rule of HR True", "149.06003": "Theoretical m/z 149.059706, Mass diff 0 (2.18 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2+H]+, Rule of HR True", "150.06783": "Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2", "151.03905": "Theoretical m/z 151.038965, Mass diff 0 (0.57 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-3H]+, Rule of HR True", "151.07541": "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2", "152.04688": "Theoretical m/z 152.04679, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-2H]+, Rule of HR False", "153.05467": "Theoretical m/z 153.054615, Mass diff 0 (0.36 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-H]+, Rule of HR True", "155.0705": "Theoretical m/z 155.070265, Mass diff 0 (1.52 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3+H]+, Rule of HR True", "155.08604": "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11", "157.06509": "Theoretical m/z 157.064798, Mass diff 0 (1.86 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O-3H]+, Rule of HR True", "157.10156": "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13", "159.0446": "Theoretical m/z 159.044061, Mass diff 0.001 (3.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-3H]+, Rule of HR True", "160.05222": "Theoretical m/z 160.051886, Mass diff 0 (2.09 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-2H]+, Rule of HR False", "161.02338": "Theoretical m/z 161.023324, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-3H]+, Rule of HR True", "161.0601": "Theoretical m/z 161.059711, Mass diff 0 (2.41 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-H]+, Rule of HR True", "161.09631": "Theoretical m/z 161.096098, Mass diff 0 (1.32 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O+H]+, Rule of HR True", "162.0676": "Theoretical m/z 162.067536, Mass diff 0 (0.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2]+, Rule of HR False", "163.03929": "Theoretical m/z 163.038974, Mass diff 0 (1.94 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-H]+, Rule of HR True", "163.07561": "Theoretical m/z 163.075361, Mass diff 0 (1.53 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2+H]+, Rule of HR True", "164.04738": "Theoretical m/z 164.046795, Mass diff 0.001 (3.57 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-4H]+, Rule of HR False", "165.05518": "Theoretical m/z 165.05462, Mass diff 0.001 (3.39 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-3H]+, Rule of HR True", "165.09103": "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C2C(OCCC2)=C1)C, Annotation [C10H12O2+H]+, Rule of HR True", "167.03391": "Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4", "167.07042": "Theoretical m/z 167.07027, Mass diff 0 (0.9 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-H]+, Rule of HR True", "169.06497": "Theoretical m/z 169.064788, Mass diff 0 (1.08 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-5H]+, Rule of HR True", "171.0444": "Theoretical m/z 171.044061, Mass diff 0 (1.98 ppm), SMILES O=CC1=CC=C2OC(C=C)CC2=C1, Annotation [C11H10O2-3H]+, Rule of HR True", "171.08104": "Theoretical m/z 171.080438, Mass diff 0.001 (3.52 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-3H]+, Rule of HR True", "173.06004": "Theoretical m/z 173.059701, Mass diff 0 (1.96 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-3H]+, Rule of HR True", "174.06767": "Theoretical m/z 174.067526, Mass diff 0 (0.83 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-2H]+, Rule of HR False", "175.03938": "Theoretical m/z 175.038975, Mass diff 0 (2.31 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-7H]+, Rule of HR True", "175.07544": "Theoretical m/z 175.075351, Mass diff 0 (0.51 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-H]+, Rule of HR True", "176.04684": "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-6H]+, Rule of HR False", "177.05479": "Theoretical m/z 177.054626, Mass diff 0 (0.93 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-5H]+, Rule of HR True", "178.0625": "Theoretical m/z 178.062451, Mass diff 0 (0.28 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-4H]+, Rule of HR False", "179.07047": "Theoretical m/z 179.070276, Mass diff 0 (1.09 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-3H]+, Rule of HR True", "181.04948": "Theoretical m/z 181.050084, Mass diff 0 (0 ppm), Formula C9H9O4", "183.08076": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "185.05991": "Theoretical m/z 185.059701, Mass diff 0 (1.13 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2-3H]+, Rule of HR True", "185.09641": "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O", "187.03905": "Theoretical m/z 187.038965, Mass diff 0 (0.46 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-3H]+, Rule of HR True", "189.05499": "Theoretical m/z 189.054615, Mass diff 0 (1.99 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-H]+, Rule of HR True", "189.09126": "Theoretical m/z 189.091001, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2+H]+, Rule of HR True", "191.07039": "Theoretical m/z 191.070276, Mass diff 0 (0.6 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-3H]+, Rule of HR True", "193.04977": "Theoretical m/z 193.049539, Mass diff 0 (1.2 ppm), SMILES OC=1C=C2C(OCC(O)C2)=CC1OC, Annotation [C10H12O4-3H]+, Rule of HR True", "193.0865": "Theoretical m/z 193.085926, Mass diff 0.001 (2.97 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-H]+, Rule of HR True", "195.08057": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "197.05963": "Theoretical m/z 197.059712, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-7H]+, Rule of HR True", "198.06796": "Theoretical m/z 198.067537, Mass diff 0 (2.13 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-6H]+, Rule of HR False", "199.07576": "Theoretical m/z 199.075362, Mass diff 0 (2 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-5H]+, Rule of HR True", "201.09085": "Theoretical m/z 201.091012, Mass diff 0 (0.81 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-3H]+, Rule of HR True", "203.07065": "Theoretical m/z 203.07027, Mass diff 0 (1.87 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1O, Annotation [C12H12O3-H]+, Rule of HR True", "205.0499": "Theoretical m/z 205.049529, Mass diff 0 (1.81 ppm), SMILES O=CC(C=1C=C(OC)C(OC)=CC1O)C, Annotation [C11H14O4-5H]+, Rule of HR True", "211.07547": "Theoretical m/z 211.075352, Mass diff 0 (0.56 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-7H]+, Rule of HR True", "213.05545": "Theoretical m/z 213.05462, Mass diff 0.001 (3.9 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OCC1, Annotation [C13H12O3-3H]+, Rule of HR True", "213.09134": "Theoretical m/z 213.091003, Mass diff 0 (1.58 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-5H]+, Rule of HR True", "219.06538": "Theoretical m/z 219.065179, Mass diff 0 (0.92 ppm), SMILES O=CC1C2=CC(OC)=C(OC)C=C2OCC1, Annotation [C12H14O4-3H]+, Rule of HR True", "223.07542": "Theoretical m/z 223.075352, Mass diff 0 (0.3 ppm), SMILES O=C(C1=CC=C2OC(C(=C)C)CC2=C1)CCC, Annotation [C15H18O2-7H]+, Rule of HR True", "226.06303": "Theoretical m/z 226.062451, Mass diff 0.001 (2.56 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-4H]+, Rule of HR False", "229.08595": "Theoretical m/z 229.085926, Mass diff 0 (0.11 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-H]+, Rule of HR True", "241.08595": "Theoretical m/z 241.085916, Mass diff 0 (0.14 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1, Annotation [C15H16O3-3H]+, Rule of HR True", "309.07611": "Theoretical m/z 309.075738, Mass diff 0 (1.2 ppm), SMILES O=C1C=2C=CC=CC2OC3COC4=CC(OC)=C(OC)C=C4C13, Annotation [C18H16O5-3H]+, Rule of HR True", "319.09708": "Theoretical m/z 319.097034, Mass diff -0.001 (0 ppm), Formula C20H15O4", "321.11215": "Theoretical m/z 321.112684, Mass diff 0 (0 ppm), Formula C20H17O4", "331.09756": "Theoretical m/z 331.09649, Mass diff 0.001 (3.23 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-3H]+, Rule of HR True", "333.11328": "Theoretical m/z 333.11214, Mass diff 0.001 (3.42 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-H]+, Rule of HR True", "335.12769": "Theoretical m/z 335.12779, Mass diff 0 (0.3 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4+H]+, Rule of HR True", "337.1073": "Theoretical m/z 337.107049, Mass diff 0 (0.74 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C20H20O5-3H]+, Rule of HR True", "347.091": "Theoretical m/z 347.091394, Mass diff 0 (1.13 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-3H]+, Rule of HR True", "349.10764": "Theoretical m/z 349.107044, Mass diff 0.001 (1.71 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-H]+, Rule of HR True", "377.13797": "Theoretical m/z 377.13836, Mass diff 0 (1.03 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C23H24O5-3H]+, Rule of HR True"}, "num_peaks": "118", "compound_name": "Rotenone", "retention_time": 7.674882, "precursor_mz": 395.1498, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 20240.0], [94.04169, 8976.0], [95.04953, 15733.0], [96.05724, 5644.0], [103.05439, 9409.0], [105.04505, 12948.0], [105.0702, 18947.0], [107.04936, 14407.0], [108.05726, 28276.0], [109.0651, 27746.0], [115.05464, 7748.0], [118.04178, 6690.0], [119.04944, 11358.0], [119.0857, 16350.0], [121.06523, 31422.0], [122.03665, 11422.0], [123.04434, 5563.0], [124.05232, 66924.0], [125.05998, 10770.0], [128.06239, 12472.0], [129.07021, 21798.0], [131.04935, 9618.0], [132.05725, 6374.0], [133.02864, 9569.0], [133.06488, 59218.0], [135.04427, 48791.0], [135.08092, 12734.0], [136.05228, 31669.0], [137.05997, 22461.0], [139.07579, 190263.0], [141.07028, 6275.0], [142.07797, 14608.0], [143.08594, 13615.0], [144.05733, 5067.0], [145.0649, 8486.0], [147.04451, 61525.0], [147.08089, 94625.0], [148.0522, 39063.0], [149.02341, 19610.0], [149.06003, 21143.0], [150.06783, 16274.0], [151.03905, 10391.0], [151.07541, 203001.0], [152.04688, 7942.0], [152.06248, 13044.0], [153.05467, 9160.0], [155.0705, 50109.0], [155.08604, 5247.0], [157.06509, 11481.0], [157.10156, 7250.0], [159.0446, 58047.0], [160.05222, 12860.0], [161.02338, 80194.0], [161.0601, 108267.0], [161.09631, 10911.0], [162.0676, 99660.0], [163.03929, 24087.0], [163.07561, 12092.0], [164.04738, 8000.0], [165.05518, 11042.0], [165.06599, 31937.0], [165.09103, 67666.0], [167.03391, 16070.0], [167.07042, 68033.0], [167.08607, 14650.0], [169.06497, 20549.0], [170.07298, 47466.0], [171.0444, 8000.0], [171.08104, 35499.0], [173.06004, 17137.0], [174.06767, 6932.0], [175.03938, 17059.0], [175.07544, 21766.0], [176.04684, 21189.0], [177.05479, 232262.0], [178.05867, 5911.0], [178.0625, 25475.0], [179.07047, 162479.0], [181.04948, 12121.0], [183.08076, 4979.0], [185.05991, 48654.0], [185.09641, 26209.0], [187.03905, 10827.0], [188.04747, 5292.0], [189.05499, 13091.0], [189.09126, 53174.0], [191.07039, 460509.0], [192.07661, 134602.0], [192.07805, 420800.0], [193.04977, 5384.0], [193.0865, 52606.0], [195.08057, 343831.0], [197.05963, 10859.0], [198.06796, 244073.0], [199.07576, 11375.0], [201.09085, 5454.0], [203.07065, 271508.0], [205.0499, 11121.0], [211.07547, 11767.0], [213.05545, 8031.0], [213.09134, 496635.0], [219.06538, 18652.0], [220.07301, 15899.0], [223.07542, 20667.0], [226.06303, 9493.0], [229.08595, 8069.0], [241.08595, 34858.0], [309.07611, 9652.0], [319.09708, 7916.0], [321.11215, 19786.0], [331.09756, 10399.0], [333.11328, 6140.0], [334.08463, 6723.0], [335.12769, 6532.0], [337.1073, 11225.0], [347.091, 7782.0], [349.10764, 9303.0], [377.13797, 5836.0]]}, {"scannumber": "2214", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ZJMZZNVGNSWOOM-ZETCQYMHSA-N", "smiles": "CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Secbumeton_1", "retention_time": 3.185351, "precursor_mz": 226.1667, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 254026.0], [85.07622, 1248785.0], [86.03511, 7693232.0], [96.05572, 2045746.0], [97.03974, 2776563.0], [99.06665, 1175450.0], [100.05066, 9824308.0], [110.04619, 496522.0], [110.0716, 223643.0], [114.06643, 4195590.0], [128.08185, 3094754.0], [138.07761, 783556.0], [142.07253, 19868644.0], [168.0881, 278497.0], [170.10394, 12296676.0], [184.11964, 1858746.0]]}, {"scannumber": "2376", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ZJMZZNVGNSWOOM-ZETCQYMHSA-N", "smiles": "CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=C(N)NC=NCC, Annotation [C4H10N4-H]+, Rule of HR True", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True", "125.0461": "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(OC)NCN1, Annotation [C4H8N4O-3H]+, Rule of HR True", "127.09787": "Theoretical m/z 127.097822, Mass diff 0 (0.38 ppm), SMILES N1=CNCNC1=NCC, Annotation [C5H10N4+H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07755": "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True", "226.16615": "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NCC)NC(=NC(C)CC)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Secbumeton_2", "retention_time": 3.288845, "precursor_mz": 226.1663, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 203704.0], [85.07622, 1795800.0], [86.03511, 4360152.0], [96.05572, 3992152.0], [97.03974, 3296917.0], [99.06665, 489124.0], [100.05066, 11922340.0], [110.04619, 311190.0], [110.0716, 143123.0], [113.0825, 152844.0], [114.06643, 5615716.0], [125.0461, 170765.0], [127.09787, 169642.0], [128.08185, 4145137.0], [129.0112, 167032.0], [138.07761, 953215.0], [142.07253, 8482599.0], [153.07755, 208846.0], [168.0881, 343548.0], [170.10394, 12923365.0], [184.11964, 137608.0], [226.16615, 243943.0]]}, {"scannumber": "3100", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H35NO2", "inchikey": "PUYXTUJWRLOUCW-PQUAAJSLSA-N", "smiles": "CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"100.11219": "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True", "102.09142": "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True", "126.12786": "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True", "144.13857": "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Spiroxamine_1", "retention_time": 4.508498, "precursor_mz": 298.2746, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[100.11219, 3396827.0], [102.09142, 137060.0], [126.12786, 85740.0], [144.13857, 3215019.0]]}, {"scannumber": "6504", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H6N2OS2", "inchikey": "UELITFHSCLAHKR-UHFFFAOYSA-N", "smiles": "CSC(=O)c1cccc2c1snn2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"90.96726": "Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2", "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "104.02592": "Theoretical m/z 104.025664, Mass diff 0 (2.46 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O-2H]+, Rule of HR False", "105.04505": "Theoretical m/z 105.044727, Mass diff 0 (3.08 ppm), SMILES N=NC=1C=CC=CC1, Annotation [C6H6N2-H]+, Rule of HR True", "106.99528": "Theoretical m/z 106.994996, Mass diff 0 (2.65 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-3H]+, Rule of HR True", "109.0107": "Theoretical m/z 109.010646, Mass diff 0 (0.49 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True", "111.02646": "Theoretical m/z 111.026297, Mass diff 0 (1.47 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S+H]+, Rule of HR True", "121.01091": "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S", "134.99037": "Theoretical m/z 134.989908, Mass diff 0 (3.43 ppm), SMILES O=C(S)C=1C=CC=CC1, Annotation [C7H6OS-3H]+, Rule of HR True", "152.98305": "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2", "210.99977": "Theoretical m/z 210.999433, Mass diff 0 (1.6 ppm), SMILES O=C(SC)C1=CC=CC=2N=NSC21, Annotation [C8H6N2OS2+H]+, Rule of HR True"}, "num_peaks": "19", "compound_name": "Acibenzolar-S-methyl", "retention_time": 7.209623, "precursor_mz": 210.9997, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.96726, 85952.0], [91.05441, 657143.0], [95.04928, 118440.0], [96.00319, 401311.0], [104.02592, 176500.0], [105.04505, 89136.0], [106.99528, 418903.0], [108.00302, 780675.0], [109.0107, 470651.0], [111.02646, 108320.0], [121.01091, 958564.0], [122.01855, 285730.0], [134.99037, 663158.0], [135.99904, 120240.0], [136.00926, 5947453.0], [139.97499, 2000969.0], [152.98305, 216362.0], [167.97003, 464522.0], [210.99977, 327401.0]]}, {"scannumber": "3267", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H24N4O3S", "inchikey": "DSKJPMWIHSOYEA-UHFFFAOYSA-N", "smiles": "CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.07153": "Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.06072": "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2", "95.08585": "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True", "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "96.08099": "Theoretical m/z 96.080774, Mass diff 0 (2.25 ppm), SMILES NC=CCCCC, Annotation [C6H13N-3H]+, Rule of HR True", "97.03999": "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True", "98.06032": "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO", "107.07314": "Theoretical m/z 107.073499, Mass diff 0 (0 ppm), Formula C7H9N", "108.01175": "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", "109.0761": "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True", "110.06014": "Theoretical m/z 110.060042, Mass diff 0 (0.89 ppm), SMILES N=C(O)CCCCC, Annotation [C6H13NO-5H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "110.09671": "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True", "120.081": "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True", "122.07138": "Theoretical m/z 122.071273, Mass diff 0 (0.88 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True", "122.09673": "Theoretical m/z 122.096422, Mass diff 0 (2.53 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055838, Mass diff 0 (0 ppm), Formula C6H7N2O", "123.09197": "Theoretical m/z 123.091676, Mass diff 0 (2.39 ppm), SMILES N(=CNC(=CC)C)CC, Annotation [C7H14N2-3H]+, Rule of HR True", "136.0872": "Theoretical m/z 136.086918, Mass diff 0 (2.08 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3-H]+, Rule of HR True", "138.06628": "Theoretical m/z 138.066192, Mass diff 0 (0.64 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-5H]+, Rule of HR True", "138.09154": "Theoretical m/z 138.091333, Mass diff 0 (1.5 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-3H]+, Rule of HR True", "138.10286": "Theoretical m/z 138.102568, Mass diff 0 (2.12 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3+H]+, Rule of HR True", "139.12334": "Theoretical m/z 139.122974, Mass diff 0 (2.63 ppm), SMILES N=CNC(=CCCCC)C, Annotation [C8H16N2-H]+, Rule of HR True", "140.10709": "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True", "148.08701": "Theoretical m/z 148.086923, Mass diff 0 (0.59 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True", "150.10286": "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "151.12326": "Theoretical m/z 151.122974, Mass diff 0 (1.89 ppm), SMILES N1=CC(=C(NC1)C)CCCC, Annotation [C9H16N2-H]+, Rule of HR True", "152.08211": "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True", "164.08234": "Theoretical m/z 164.081842, Mass diff 0 (3.04 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-3H]+, Rule of HR True", "165.10242": "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES OC1=NCNC(=C1CCCC)C, Annotation [C9H16N2O-3H]+, Rule of HR True", "166.09755": "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-H]+, Rule of HR True", "179.12965": "Theoretical m/z 179.129671, Mass diff -0.001 (0 ppm), Formula C9H15N4", "180.11362": "Theoretical m/z 180.113132, Mass diff 0 (2.71 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O-H]+, Rule of HR True", "180.14995": "Theoretical m/z 180.149519, Mass diff 0 (2.39 ppm), SMILES N1=CC(=CNC1=NCC)CCCC, Annotation [C10H17N3+H]+, Rule of HR True", "182.12912": "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True", "191.11787": "Theoretical m/z 191.117889, Mass diff 0 (0.1 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-5H]+, Rule of HR True", "192.14951": "Theoretical m/z 192.149524, Mass diff 0 (0.07 ppm), SMILES N1=CC(=C(NC1=NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True", "193.13402": "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True", "194.12903": "Theoretical m/z 194.128788, Mass diff 0 (1.25 ppm), SMILES OC1=NC(=NCC)NC=C1CCCC, Annotation [C10H17N3O-H]+, Rule of HR True", "208.14435": "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O-H]+, Rule of HR True", "209.17653": "Theoretical m/z 209.176622, Mass diff 0 (0 ppm), Formula C11H21N4", "210.15997": "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True", "224.17574": "Theoretical m/z 224.176287, Mass diff 0 (0 ppm), Formula C12H22N3O", "237.20732": "Theoretical m/z 237.207922, Mass diff 0 (0 ppm), Formula C13H25N4", "272.10626": "Theoretical m/z 272.106342, Mass diff 0 (0.3 ppm), SMILES O=S(=O)OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O3S-H]+, Rule of HR True"}, "num_peaks": "55", "compound_name": "Bupirimate", "retention_time": 6.076324, "precursor_mz": 317.1649, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.07153, 235598.0], [93.07003, 108137.0], [95.06072, 255743.0], [95.08585, 244503.0], [96.04461, 1438629.0], [96.08099, 127976.0], [97.03999, 368735.0], [98.06032, 1406789.0], [107.07314, 137145.0], [108.01175, 7604676.0], [109.0761, 227922.0], [110.06014, 169356.0], [110.0716, 162792.0], [110.09671, 354193.0], [120.081, 147452.0], [122.07138, 411681.0], [122.09673, 123475.0], [123.05569, 195728.0], [123.09197, 115035.0], [124.06344, 181991.0], [136.0872, 149699.0], [137.05867, 120788.0], [137.09485, 160672.0], [138.06628, 1098460.0], [138.09154, 233604.0], [138.10286, 398553.0], [139.07446, 1057776.0], [139.12334, 148466.0], [140.10709, 5071826.0], [148.08701, 244501.0], [150.10286, 2737236.0], [151.07442, 131788.0], [151.11079, 210989.0], [151.12326, 149447.0], [152.08211, 600122.0], [164.08234, 442472.0], [165.08989, 1444691.0], [165.10242, 2298446.0], [166.09755, 10809536.0], [167.10577, 1006139.0], [179.12965, 335810.0], [180.11362, 538952.0], [180.14995, 435438.0], [182.12912, 1149384.0], [191.11787, 124435.0], [192.14951, 246681.0], [193.13402, 1395706.0], [194.12903, 1925937.0], [208.14435, 1874942.0], [209.17653, 127377.0], [210.15997, 6891096.0], [224.17574, 413548.0], [237.20732, 1204267.0], [262.08615, 349666.0], [272.10626, 143082.0]]}, {"scannumber": "5627", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H23N3OS", "inchikey": "PRLVTUNWOQKEAI-UHFFFAOYSA-N", "smiles": "CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.06017": "Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "102.03746": "Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True", "102.99629": "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS", "106.06516": "Theoretical m/z 106.065128, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-H]+, Rule of HR True", "145.04333": "Theoretical m/z 145.043008, Mass diff 0 (2.22 ppm), SMILES O=C(NCS)NC(C)C, Annotation [C5H12N2OS-3H]+, Rule of HR True", "208.05412": "Theoretical m/z 208.053907, Mass diff 0 (1.02 ppm), SMILES O=C1NC(=N)SCN1C=2C=CC=CC2, Annotation [C9H9N3OS+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Buprofezin", "retention_time": 7.028851, "precursor_mz": 306.1638, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.06017, 3955916.0], [95.04928, 722739.0], [102.03746, 765607.0], [102.99629, 1020337.0], [106.06516, 49438552.0], [145.04333, 786651.0], [208.05412, 1036458.0]]}, {"scannumber": "2650", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H13NO2S", "inchikey": "GYSSRZJIHXQEHQ-UHFFFAOYSA-N", "smiles": "OC(=Nc1ccccc1)C1=C(C)OCCS1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.99005": "Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True", "89.00569": "Theoretical m/z 89.005565, Mass diff 0 (1.4 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04928": "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES O(C(=CC)C)CC, Annotation [C6H12O-5H]+, Rule of HR True", "99.02643": "Theoretical m/z 99.0263, Mass diff 0 (1.31 ppm), SMILES S(C=CC)CC, Annotation [C5H10S-3H]+, Rule of HR True", "104.04956": "Theoretical m/z 104.049472, Mass diff 0 (0.84 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True", "115.02152": "Theoretical m/z 115.021213, Mass diff 0 (2.67 ppm), SMILES O1C(=CSCC1)C, Annotation [C5H8OS-H]+, Rule of HR True", "120.04463": "Theoretical m/z 120.044391, Mass diff 0 (1.99 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "124.02155": "Theoretical m/z 124.021545, Mass diff 0 (0.04 ppm), SMILES N=CC(SCC)=CC, Annotation [C6H11NS-5H]+, Rule of HR True", "128.04956": "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True", "132.04463": "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC(=NC=1C=CC=CC1)C, Annotation [C8H9NO-3H]+, Rule of HR True", "138.03711": "Theoretical m/z 138.037745, Mass diff 0 (0 ppm), Formula C7H8NS", "143.01614": "Theoretical m/z 143.016675, Mass diff 0 (0 ppm), Formula C6H7O2S", "146.06033": "Theoretical m/z 146.060047, Mass diff 0 (1.94 ppm), SMILES OC(=NC=1C=CC=CC1)C=C, Annotation [C9H9NO-H]+, Rule of HR True", "148.02174": "Theoretical m/z 148.021539, Mass diff 0 (1.36 ppm), SMILES SCC=NC=1C=CC=CC1, Annotation [C8H9NS-3H]+, Rule of HR True", "162.03714": "Theoretical m/z 162.037189, Mass diff 0 (0.3 ppm), SMILES SC(=C)C=NC=1C=CC=CC1, Annotation [C9H9NS-H]+, Rule of HR True", "166.03207": "Theoretical m/z 166.032108, Mass diff 0 (0.23 ppm), SMILES OC(=NC=1C=CC=CC1)CS, Annotation [C8H9NOS-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Carboxin", "retention_time": 5.514598, "precursor_mz": 236.0745, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.99005, 83162.0], [89.00569, 35962.0], [92.0498, 113299.0], [93.0575, 2928372.0], [94.06519, 52720.0], [95.04928, 67153.0], [99.02643, 59993.0], [104.04956, 151593.0], [105.04476, 45581.0], [115.02152, 31967.0], [120.04463, 57401.0], [124.02155, 960327.0], [128.04956, 63924.0], [132.04463, 580531.0], [138.03711, 35055.0], [143.01614, 2499380.0], [146.06033, 163428.0], [148.02174, 69210.0], [162.03714, 126130.0], [165.02444, 140508.0], [166.03207, 97516.0]]}, {"scannumber": "4128", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H26NO3ClS", "inchikey": "SILSDTWXNBZOGF-KUZBFYBWSA-N", "smiles": "CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.0422": "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.0575": "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04928": "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True", "95.0856": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.04461": "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True", "98.06032": "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.07019": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.06516": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "107.08563": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.0446": "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True", "108.08108": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.0651": "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True", "110.06014": "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True", "110.09671": "Theoretical m/z 110.096974, Mass diff 0 (0 ppm), Formula C7H12N", "111.04435": "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True", "114.05498": "Theoretical m/z 114.054958, Mass diff 0 (0.19 ppm), SMILES O=CC=C(NO)CC, Annotation [C5H9NO2-H]+, Rule of HR True", "114.0916": "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.05739": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "117.06997": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.06519": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.04463": "Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "121.06487": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.06016": "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True", "122.09673": "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N", "123.04433": "Theoretical m/z 123.044053, Mass diff 0 (2.25 ppm), SMILES O=CC(=CCC)C(=O)C, Annotation [C7H10O2-3H]+, Rule of HR True", "124.03934": "Theoretical m/z 124.039306, Mass diff 0 (0.28 ppm), SMILES O=CC=C(NOC)CC, Annotation [C6H11NO2-5H]+, Rule of HR True", "124.07605": "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True", "127.02138": "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True", "128.06201": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.0731": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", "131.08559": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "133.10155": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.06033": "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO", "134.09659": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "135.08049": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "136.03949": "Theoretical m/z 136.039306, Mass diff 0 (1.35 ppm), SMILES O=CC(C(=O)C)=C(N)CC, Annotation [C7H11NO2-5H]+, Rule of HR True", "136.07568": "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO", "136.11234": "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N", "137.05997": "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True", "138.05496": "Theoretical m/z 138.054961, Mass diff 0 (0.01 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True", "138.09154": "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "146.06033": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "146.09634": "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N", "147.04402": "Theoretical m/z 147.044547, Mass diff 0.001 (3.58 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False", "147.08089": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "148.0759": "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO", "149.06003": "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True", "150.05499": "Theoretical m/z 150.054961, Mass diff 0 (0.19 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-5H]+, Rule of HR True", "150.09151": "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO", "150.12804": "Theoretical m/z 150.128275, Mass diff 0 (0 ppm), Formula C10H16N", "152.07053": "Theoretical m/z 152.070611, Mass diff 0 (0.53 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True", "160.07613": "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO", "160.11201": "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N", "161.0601": "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False", "161.09631": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "162.0554": "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2", "162.0914": "Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO", "163.06274": "Theoretical m/z 163.062786, Mass diff 0 (0.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False", "164.07106": "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True", "164.10716": "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO", "166.08664": "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True", "166.12283": "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO", "167.09418": "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False", "178.08673": "Theoretical m/z 178.086252, Mass diff 0 (2.69 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-3H]+, Rule of HR True", "178.12309": "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO", "180.08443": "Theoretical m/z 180.084695, Mass diff 0 (0 ppm), Formula C10H14NS", "180.10194": "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True", "190.1227": "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO", "192.10233": "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2", "206.11787": "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True", "212.11047": "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS", "240.10542": "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True"}, "num_peaks": "93", "compound_name": "Clethodim_1", "retention_time": 6.687163, "precursor_mz": 360.1401, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.0422, 26517.0], [91.05441, 49957.0], [92.04956, 6055.0], [93.0575, 11783.0], [93.07003, 33788.0], [94.06519, 21009.0], [95.04928, 65958.0], [95.0856, 11343.0], [96.04461, 77264.0], [98.06032, 83926.0], [103.05439, 27407.0], [105.04505, 6981.0], [105.07019, 30263.0], [106.06516, 86354.0], [107.04936, 34964.0], [107.08563, 8621.0], [108.0446, 28107.0], [108.08108, 167346.0], [109.0651, 32723.0], [110.06014, 31720.0], [110.09671, 12453.0], [111.04435, 12775.0], [111.06791, 6651.0], [114.05498, 7671.0], [114.0916, 11353.0], [115.0543, 6778.0], [117.05739, 8001.0], [117.06997, 20495.0], [118.06519, 20951.0], [119.04944, 18911.0], [119.06059, 9053.0], [119.0857, 23128.0], [120.04463, 7579.0], [120.081, 8457.0], [121.06487, 56724.0], [122.06016, 65198.0], [122.09673, 13384.0], [123.04433, 7289.0], [124.03934, 5264.0], [124.07605, 20748.0], [127.02138, 23658.0], [128.06201, 5671.0], [129.07021, 5839.0], [131.0731, 6698.0], [131.08559, 5362.0], [132.08089, 18560.0], [133.06488, 10377.0], [133.10155, 8105.0], [134.06033, 147188.0], [134.09659, 13221.0], [135.08049, 8346.0], [136.03949, 70010.0], [136.07568, 371565.0], [136.11234, 9112.0], [137.05997, 23108.0], [138.05496, 9422.0], [138.09154, 20890.0], [144.08099, 5145.0], [145.0649, 6292.0], [146.06033, 26112.0], [146.09634, 7672.0], [147.04402, 77322.0], [147.08089, 12959.0], [148.0759, 20412.0], [149.04733, 5916.0], [149.06003, 102646.0], [150.05499, 6525.0], [150.09151, 15556.0], [150.12804, 6161.0], [152.07053, 18217.0], [158.04488, 6800.0], [160.07613, 16467.0], [160.11201, 5212.0], [161.0601, 8950.0], [161.09631, 9597.0], [162.0554, 6952.0], [162.0914, 19731.0], [163.06274, 15231.0], [164.07106, 350022.0], [164.10716, 16374.0], [166.08664, 512799.0], [166.12283, 13211.0], [167.09418, 26398.0], [173.50754, 5344.0], [178.08673, 16500.0], [178.12309, 12987.0], [180.08443, 5978.0], [180.10194, 6844.0], [190.1227, 6425.0], [192.10233, 16067.0], [206.11787, 6696.0], [212.11047, 16431.0], [240.10542, 8682.0]]}, {"scannumber": "7016", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H26NO3ClS", "inchikey": "SILSDTWXNBZOGF-KUZBFYBWSA-N", "smiles": "CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.0422": "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True", "91.05464": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.05774": "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N", "93.07027": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.06543": "Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N", "95.04953": "Theoretical m/z 95.049142, Mass diff 0 (4.08 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.04461": "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True", "98.06032": "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True", "103.05467": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.07019": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.06545": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "107.08593": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.0446": "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True", "108.08108": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.0651": "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True", "110.06044": "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True", "114.0916": "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True", "117.07031": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "121.06523": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.06016": "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True", "122.09673": "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N", "124.07605": "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True", "127.02138": "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True", "133.10155": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.06033": "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO", "134.09659": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "135.08092": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "136.07613": "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO", "136.11234": "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N", "137.05997": "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True", "138.05539": "Theoretical m/z 138.054961, Mass diff 0 (3.11 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True", "138.09154": "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO", "146.06033": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "146.09682": "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N", "147.04449": "Theoretical m/z 147.044547, Mass diff 0 (0.38 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False", "147.06795": "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO", "147.08089": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "148.0759": "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO", "149.06003": "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True", "150.09151": "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO", "152.07103": "Theoretical m/z 152.070611, Mass diff 0 (2.75 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True", "161.0601": "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False", "161.09631": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "162.09196": "Theoretical m/z 162.091889, Mass diff -0.001 (0 ppm), Formula C10H12NO", "163.06331": "Theoretical m/z 163.062786, Mass diff 0.001 (3.21 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False", "164.07106": "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True", "164.10716": "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO", "166.08664": "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True", "166.12283": "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO", "167.09418": "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False", "177.07883": "Theoretical m/z 177.078427, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-4H]+, Rule of HR False", "178.12309": "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO", "179.09425": "Theoretical m/z 179.094077, Mass diff 0 (0.97 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-2H]+, Rule of HR False", "180.10194": "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True", "190.1227": "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO", "192.10233": "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2", "206.11787": "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True", "208.13387": "Theoretical m/z 208.133213, Mass diff 0.001 (3.16 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-H]+, Rule of HR True", "212.11047": "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS", "240.10542": "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True"}, "num_peaks": "68", "compound_name": "Clethodim_2", "retention_time": 7.277172, "precursor_mz": 360.1401, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.0422, 98238.0], [91.05464, 171745.0], [93.05774, 38046.0], [93.07027, 136004.0], [94.06543, 101832.0], [95.04953, 227900.0], [95.08585, 40869.0], [96.04461, 221541.0], [98.06032, 529705.0], [103.05467, 131256.0], [105.07019, 127685.0], [106.06545, 53082.0], [107.04936, 136788.0], [107.08593, 34588.0], [108.0446, 65341.0], [108.08108, 867554.0], [109.0651, 107578.0], [110.06044, 125419.0], [111.04435, 54097.0], [111.06822, 33474.0], [114.0916, 70953.0], [117.07031, 92684.0], [118.06553, 57896.0], [119.04944, 77592.0], [119.0857, 101869.0], [120.081, 44118.0], [121.06523, 314215.0], [122.06016, 283363.0], [122.09673, 58647.0], [124.07605, 110151.0], [127.02138, 108658.0], [133.10155, 43604.0], [134.06033, 82368.0], [134.09659, 80374.0], [135.08092, 42793.0], [136.07613, 1946515.0], [136.11234, 44348.0], [137.05997, 112159.0], [138.05539, 37327.0], [138.09154, 107538.0], [146.06033, 140672.0], [146.09682, 35123.0], [147.04449, 448482.0], [147.06795, 32058.0], [147.08089, 54066.0], [148.0759, 90038.0], [149.06003, 660024.0], [150.09151, 33706.0], [152.07103, 119001.0], [161.0601, 46725.0], [161.09631, 40686.0], [162.09196, 88271.0], [163.06331, 31458.0], [164.07106, 2144695.0], [164.10716, 97593.0], [166.08664, 3133889.0], [166.12283, 98337.0], [167.09418, 133413.0], [177.07883, 31343.0], [178.12309, 80524.0], [179.09425, 38320.0], [180.10194, 39682.0], [190.1227, 42958.0], [192.10233, 115116.0], [206.11787, 45529.0], [208.13387, 37258.0], [212.11047, 103531.0], [240.10542, 87328.0]]}, {"scannumber": "1358", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H8N5O2ClS", "inchikey": "PGOOBECODWQEAB-UHFFFAOYSA-N", "smiles": "CN=C(NN(=O)=O)NCc1cnc(s1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"113.01702": "Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True", "131.96729": "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True", "146.97801": "Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True", "169.05435": "Theoretical m/z 169.054248, Mass diff 0 (0.6 ppm), SMILES N1=CSC(=C1)CNC(=NC)N, Annotation [C6H10N4S-H]+, Rule of HR True", "174.9729": "Theoretical m/z 174.973286, Mass diff 0 (0 ppm), Formula C5H4ClN2OS", "203.01552": "Theoretical m/z 203.015278, Mass diff 0 (1.19 ppm), SMILES ClC1=NC=C(S1)CNC(=NC)N, Annotation [C6H9ClN4S-H]+, Rule of HR True", "206.01546": "Theoretical m/z 206.015486, Mass diff -0.001 (0 ppm), Formula C6H9ClN3OS", "250.01668": "Theoretical m/z 250.016004, Mass diff 0.001 (2.7 ppm), SMILES O=N(=O)NC(=NC)NCC=1SC(Cl)=NC1, Annotation [C6H8ClN5O2S+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Clothianidin", "retention_time": 2.767634, "precursor_mz": 250.0162, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[113.01702, 68898.0], [131.96729, 1556136.0], [146.97801, 24619.0], [168.04659, 701063.0], [169.05435, 2394222.0], [172.98125, 33776.0], [174.9729, 46060.0], [203.01552, 30320.0], [204.02304, 121736.0], [206.01546, 199604.0], [220.01871, 34828.0], [250.01668, 782407.0]]}, {"scannumber": "4651", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H13N4O2ClS", "inchikey": "YXKMMRDKEKCERS-UHFFFAOYSA-N", "smiles": "N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"108.01175": "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", "216.03249": "Theoretical m/z 216.032306, Mass diff 0 (0.85 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3-H]+, Rule of HR True", "218.0482": "Theoretical m/z 218.047956, Mass diff 0 (1.12 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3+H]+, Rule of HR True", "225.11369": "Theoretical m/z 225.114021, Mass diff 0 (0 ppm), Formula C13H13N4", "233.06017": "Theoretical m/z 233.059399, Mass diff -0.001 (0 ppm), Formula C11H10ClN4", "251.07034": "Theoretical m/z 251.069964, Mass diff -0.001 (0 ppm), Formula C11H12ClN4O", "261.09036": "Theoretical m/z 261.090699, Mass diff 0 (0 ppm), Formula C13H14ClN4", "325.052": "Theoretical m/z 325.052046, Mass diff 0 (0.14 ppm), SMILES N#CC1=NC(Cl)=C(C=2C=CC(=CC2)C)N1S(=O)(=O)N(C)C, Annotation [C13H13ClN4O2S+H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Cyazofamid", "retention_time": 6.824718, "precursor_mz": 325.0526, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[108.01175, 7160721.0], [216.03249, 215458.0], [217.0407, 634975.0], [218.0482, 106134.0], [225.11369, 156877.0], [226.12143, 91884.0], [233.06017, 429313.0], [251.07034, 448093.0], [251.10664, 310661.0], [261.09036, 1553497.0], [279.10236, 522333.0], [325.052, 1817226.0], [325.14325, 121241.0], [325.23611, 85648.0]]}, {"scannumber": "2873", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H9N4OCl2F3S", "inchikey": "FNELVJVBIYMIMC-UHFFFAOYSA-N", "smiles": "N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"212.94865": "Theoretical m/z 212.948017, Mass diff 0.001 (2.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True", "227.9595": "Theoretical m/z 227.958912, Mass diff 0.001 (2.58 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True", "240.95441": "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True", "254.9706": "Theoretical m/z 254.969812, Mass diff 0.001 (3.09 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True", "263.97287": "Theoretical m/z 263.973142, Mass diff 0 (0 ppm), Formula C11H4Cl2N3O", "271.93167": "Theoretical m/z 271.931535, Mass diff -0.001 (0 ppm), Formula C8H3Cl2F3NS", "288.95517": "Theoretical m/z 288.954162, Mass diff 0.001 (3.49 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N2N=C(C=C2)C, Annotation [C11H7Cl2F3N2-5H]+, Rule of HR True", "288.96835": "Theoretical m/z 288.968391, Mass diff -0.001 (0 ppm), Formula C12H3Cl2N4O", "323.93817": "Theoretical m/z 323.937683, Mass diff -0.001 (0 ppm), Formula C10H3Cl2F3N3S", "350.94952": "Theoretical m/z 350.949363, Mass diff 0 (0.45 ppm), SMILES O=S(C(=CNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False"}, "num_peaks": "11", "compound_name": "Ethiprole", "retention_time": 5.828761, "precursor_mz": 396.991, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[212.94865, 522963.0], [227.9595, 466048.0], [240.95441, 720208.0], [254.9706, 13822754.0], [263.97287, 158454.0], [271.93167, 238242.0], [288.95517, 162603.0], [288.96835, 478467.0], [315.97946, 548987.0], [323.93817, 233169.0], [350.94952, 1933706.0]]}, {"scannumber": "3176", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H18O5S", "inchikey": "IRCMYGHHKLLGHV-GFCCVEGCSA-N", "smiles": "CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"121.06523": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "149.09618": "Theoretical m/z 149.096098, Mass diff 0 (0.55 ppm), SMILES O1C=2C=CC=CC2C(C)(C)C1, Annotation [C10H12O+H]+, Rule of HR True", "161.0601": "Theoretical m/z 161.059701, Mass diff 0 (2.48 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-3H]+, Rule of HR True", "162.0676": "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-2H]+, Rule of HR False", "163.07561": "Theoretical m/z 163.075351, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-H]+, Rule of HR True", "179.07047": "Theoretical m/z 179.07027, Mass diff 0 (1.12 ppm), SMILES OC1=CC=C2OC(O)C(C2=C1)(C)C, Annotation [C10H12O3-H]+, Rule of HR True", "241.05281": "Theoretical m/z 241.052906, Mass diff 0 (0.4 ppm), SMILES O=S(=O)(OC1=CC=C2OCC(C2=C1)(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True", "259.06424": "Theoretical m/z 259.063459, Mass diff 0.001 (3.01 ppm), SMILES O=S(=O)(OC1=CC=C2OC(O)C(C2=C1)(C)C)C, Annotation [C11H14O5S+H]+, Rule of HR True", "287.09497": "Theoretical m/z 287.09477, Mass diff 0 (0.7 ppm), SMILES O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C, Annotation [C13H18O5S+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Ethofumesate", "retention_time": 6.01901, "precursor_mz": 287.0957, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[121.06523, 2086509.0], [149.09618, 158152.0], [161.0601, 278315.0], [162.0676, 51729.0], [163.07561, 321436.0], [179.07047, 102226.0], [241.05281, 803837.0], [259.06424, 3450423.0], [277.07498, 105295.0], [287.09497, 1000737.0]]}, {"scannumber": "4022", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H17N3OS", "inchikey": "LMVPQMGRYSRMIW-KRWDZBQOSA-N", "smiles": "CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True", "118.05279": "Theoretical m/z 118.052548, Mass diff 0 (2.05 ppm), SMILES C=1C=CC(=CC1)NNC, Annotation [C7H10N2-4H]+, Rule of HR False", "120.081": "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC(C=1C=CC=CC1)C, Annotation [C8H11N-H]+, Rule of HR True", "124.07605": "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO", "133.07642": "Theoretical m/z 133.076573, Mass diff 0 (0 ppm), Formula C8H9N2", "134.07159": "Theoretical m/z 134.071277, Mass diff 0 (2.33 ppm), SMILES N=CNNC=1C=CC=CC1, Annotation [C7H9N3-H]+, Rule of HR True", "158.07153": "Theoretical m/z 158.071822, Mass diff 0 (0 ppm), Formula C9H8N3", "161.07108": "Theoretical m/z 161.070932, Mass diff 0 (0.92 ppm), SMILES O=C(NN)C(C=1C=CC=CC1)C, Annotation [C9H12N2O-3H]+, Rule of HR True", "165.04834": "Theoretical m/z 165.048089, Mass diff 0 (1.52 ppm), SMILES S(C)CNNC=1C=CC=CC1, Annotation [C8H12N2S-3H]+, Rule of HR True", "170.09679": "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N", "194.09637": "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N", "195.09152": "Theoretical m/z 195.092223, Mass diff 0 (0 ppm), Formula C13H11N2", "211.12321": "Theoretical m/z 211.123523, Mass diff 0 (0 ppm), Formula C14H15N2", "219.09235": "Theoretical m/z 219.092223, Mass diff -0.001 (0 ppm), Formula C15H11N2", "236.11884": "Theoretical m/z 236.118219, Mass diff 0.001 (2.63 ppm), SMILES N(=CNNC=1C=CC=CC1)C(C=2C=CC=CC2)C, Annotation [C15H17N3-3H]+, Rule of HR True", "237.04855": "Theoretical m/z 237.048644, Mass diff 0 (0 ppm), Formula C14H9N2S"}, "num_peaks": "23", "compound_name": "Fenamidone", "retention_time": 6.626915, "precursor_mz": 312.1172, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 32114948.0], [103.05439, 9639649.0], [104.04984, 654872.0], [118.05279, 339058.0], [120.081, 4707760.0], [124.07605, 564026.0], [133.06364, 333596.0], [133.07642, 2035568.0], [134.07159, 10042268.0], [150.02492, 4123380.0], [158.07153, 1565433.0], [161.07108, 557286.0], [165.04834, 2679578.0], [170.09679, 350930.0], [194.09637, 1767185.0], [195.09152, 465030.0], [206.08372, 504328.0], [207.06779, 429040.0], [211.12321, 535099.0], [219.09235, 850480.0], [221.0947, 1138537.0], [236.11884, 5452674.0], [237.04855, 688489.0]]}, {"scannumber": "3428", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4N4OCl2F6S", "inchikey": "ZOCSXAVNDGMNBV-UHFFFAOYSA-N", "smiles": "N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.96982": "Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True", "139.99144": "Theoretical m/z 139.991306, Mass diff 0 (0.96 ppm), SMILES N#CC1=NNC=C1S=O, Annotation [C4H3N3OS-H]+, Rule of HR True", "212.94781": "Theoretical m/z 212.948017, Mass diff 0 (0.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True", "221.00912": "Theoretical m/z 221.008783, Mass diff 0 (1.53 ppm), SMILES FC(F)(F)C1=CC=C(NCN)C(Cl)=C1, Annotation [C8H8ClF3N2-3H]+, Rule of HR True", "227.95949": "Theoretical m/z 227.958912, Mass diff 0.001 (2.54 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True", "228.96689": "Theoretical m/z 228.966737, Mass diff 0 (0.67 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N]+, Rule of HR False", "229.97443": "Theoretical m/z 229.974562, Mass diff 0 (0.57 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N+H]+, Rule of HR True", "238.95135": "Theoretical m/z 238.951092, Mass diff 0 (1.08 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-4H]+, Rule of HR False", "239.95872": "Theoretical m/z 239.958917, Mass diff 0 (0.82 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-3H]+, Rule of HR True", "240.95441": "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True", "246.00426": "Theoretical m/z 246.004032, Mass diff 0 (0.93 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-H]+, Rule of HR True", "246.98785": "Theoretical m/z 246.9886, Mass diff 0 (0 ppm), Formula C9H3ClF3N2O", "249.00337": "Theoretical m/z 249.00425, Mass diff 0 (0 ppm), Formula C9H5ClF3N2O", "252.98164": "Theoretical m/z 252.981406, Mass diff -0.001 (0 ppm), Formula C8H5ClF3N2S", "253.96179": "Theoretical m/z 253.961987, Mass diff 0 (0.77 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-4H]+, Rule of HR False", "254.96948": "Theoretical m/z 254.969812, Mass diff 0 (1.3 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True", "255.97771": "Theoretical m/z 255.977637, Mass diff 0 (0.29 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-2H]+, Rule of HR False", "256.92007": "Theoretical m/z 256.920636, Mass diff 0 (0 ppm), Formula C8H2Cl2F3S", "257.96988": "Theoretical m/z 257.970427, Mass diff 0 (0 ppm), Formula C9H3ClF2N3S", "258.00436": "Theoretical m/z 258.004022, Mass diff 0 (1.31 ppm), SMILES N#CC=NN(C1=CC=C(C=C1Cl)C(F)(F)F)C, Annotation [C10H7ClF3N3-3H]+, Rule of HR True", "262.96518": "Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S", "263.94986": "Theoretical m/z 263.949772, Mass diff -0.001 (0 ppm), Formula C9H2ClF3NOS", "264.95398": "Theoretical m/z 264.954162, Mass diff 0 (0.69 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-5H]+, Rule of HR True", "265.00839": "Theoretical m/z 265.008809, Mass diff 0 (0 ppm), Formula C11H3F6O", "266.97012": "Theoretical m/z 266.969812, Mass diff 0 (1.15 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-3H]+, Rule of HR True", "270.00439": "Theoretical m/z 270.004047, Mass diff 0 (1.27 ppm), SMILES N#CC1=NN(C=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H5ClF3N3-H]+, Rule of HR True", "270.92358": "Theoretical m/z 270.924653, Mass diff 0.001 (0 ppm), Formula H2Cl2F5N4OS", "280.97632": "Theoretical m/z 280.976321, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2OS", "281.98138": "Theoretical m/z 281.980726, Mass diff 0.001 (2.32 ppm), SMILES N#CC=NNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F, Annotation [C9H4Cl2F3N3+H]+, Rule of HR True", "285.01489": "Theoretical m/z 285.014942, Mass diff 0 (0.18 ppm), SMILES N#CC1=NN(C(N)=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4-H]+, Rule of HR True", "287.96118": "Theoretical m/z 287.962148, Mass diff 0 (0 ppm), Formula C7H3ClF4N3OS", "289.97687": "Theoretical m/z 289.977798, Mass diff 0 (0 ppm), Formula C7H5ClF4N3OS", "305.97165": "Theoretical m/z 305.97157, Mass diff -0.001 (0 ppm), Formula C10H4ClF3N3OS", "314.97189": "Theoretical m/z 314.971904, Mass diff -0.001 (0 ppm), Formula C11H3ClF3N4S", "332.98279": "Theoretical m/z 332.981922, Mass diff 0.001 (2.61 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-H]+, Rule of HR True", "341.94772": "Theoretical m/z 341.947712, Mass diff 0 (0.02 ppm), SMILES O=SC=1C=NN(C1N)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C10H6Cl2F3N3OS-H]+, Rule of HR True", "350.94775": "Theoretical m/z 350.948047, Mass diff 0 (0.85 ppm), SMILES N#CC1=NN(C(N)=C1S)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True"}, "num_peaks": "44", "compound_name": "Fipronil", "retention_time": 6.367518, "precursor_mz": 436.9474, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.96982, 4313.0], [113.00444, 3712.0], [113.98832, 5133.0], [139.99144, 7362.0], [212.94781, 4882.0], [221.00912, 225249.0], [227.95949, 26131.0], [228.96689, 57334.0], [229.97443, 5477.0], [238.95135, 20431.0], [239.95872, 31698.0], [240.95441, 5173.0], [246.00426, 38514.0], [246.98785, 4361.0], [249.00337, 20177.0], [252.98164, 49955.0], [253.96179, 34002.0], [254.96948, 369569.0], [255.97771, 5120.0], [256.92007, 8581.0], [257.96988, 6310.0], [258.00436, 15884.0], [262.96518, 141114.0], [263.94986, 4319.0], [264.95398, 10810.0], [265.00839, 13074.0], [266.97012, 5374.0], [270.00439, 13928.0], [270.92358, 71148.0], [277.9621, 52537.0], [280.97632, 110429.0], [281.98138, 13157.0], [284.00772, 9139.0], [285.01489, 32296.0], [287.96118, 3855.0], [289.97687, 181252.0], [305.97165, 38958.0], [314.97189, 30271.0], [315.97946, 17897.0], [319.98468, 18911.0], [332.98279, 23894.0], [341.94772, 7327.0], [350.94775, 6206.0], [367.95102, 6446.0]]}, {"scannumber": "3663", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H13N3O2F4S", "inchikey": "IANUJLZYFUDJIH-UHFFFAOYSA-N", "smiles": "Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"124.05603": "Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN", "152.0509": "Theoretical m/z 152.050617, Mass diff 0 (1.86 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True", "152.08713": "Theoretical m/z 152.087009, Mass diff 0 (0.8 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN-H]+, Rule of HR True", "194.09782": "Theoretical m/z 194.097568, Mass diff 0 (1.3 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True", "364.07422": "Theoretical m/z 364.073744, Mass diff 0 (1.31 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)COC2=NN=C(S2)C(F)(F)F, Annotation [C14H13F4N3O2S+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Flufenacet", "retention_time": 6.476889, "precursor_mz": 364.0744, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[124.05603, 201655.0], [152.0509, 5487354.0], [152.08713, 528888.0], [194.09782, 19271964.0], [364.07422, 2107439.0]]}, {"scannumber": "7986", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H21N2O2ClS", "inchikey": "XGWIJUOSCAQSSV-XHDPSFHLSA-N", "smiles": "CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"115.0543": "Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True", "116.06212": "Theoretical m/z 116.062054, Mass diff 0 (0.57 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False", "117.05739": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "125.01533": "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "140.04968": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "143.06068": "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "153.03435": "Theoretical m/z 153.03404, Mass diff -0.001 (0 ppm), Formula C11H5O", "159.06828": "Theoretical m/z 159.068414, Mass diff 0 (0 ppm), Formula C10H9NO", "168.05769": "Theoretical m/z 168.057453, Mass diff 0 (1.41 ppm), SMILES ClC1=CC=C(C=C1)CC(N)C, Annotation [C9H12ClN-H]+, Rule of HR True", "176.02615": "Theoretical m/z 176.026158, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)CC(NC)C, Annotation [C10H14ClN-7H]+, Rule of HR True", "194.03688": "Theoretical m/z 194.036722, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)CC1=CC=C(Cl)C=C1, Annotation [C10H12ClNO-3H]+, Rule of HR True", "210.01369": "Theoretical m/z 210.013869, Mass diff 0 (0.85 ppm), SMILES ClC1=CC=C(C=C1)C(S)C(NC)C, Annotation [C10H14ClNS-5H]+, Rule of HR True", "228.02509": "Theoretical m/z 228.024443, Mass diff 0.001 (2.84 ppm), SMILES O=C1SC(C2=CC=C(Cl)C=C2)C(N1)C, Annotation [C10H10ClNOS+H]+, Rule of HR True"}, "num_peaks": "18", "compound_name": "Hexythiazox", "retention_time": 7.46046, "precursor_mz": 353.1096, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[115.0543, 1419536.0], [116.06212, 1728574.0], [117.05739, 141175.0], [125.01533, 77703.0], [132.08089, 464129.0], [133.06488, 142255.0], [133.08878, 1059309.0], [140.04968, 116606.0], [141.05769, 118308.0], [143.06068, 285902.0], [151.03107, 3098662.0], [153.03435, 252766.0], [159.06828, 444319.0], [168.05769, 6763262.0], [176.02615, 779438.0], [194.03688, 1165217.0], [210.01369, 101590.0], [228.02509, 203533.0]]}, {"scannumber": "6090", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H14N2O2S", "inchikey": "XIGAUIHYSDTJHW-UHFFFAOYSA-N", "smiles": "O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.05748": "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-2H]+, Rule of HR False", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "136.02161": "Theoretical m/z 136.021543, Mass diff 0 (0.49 ppm), SMILES N1=CSC=2C=CC=CC12, Annotation [C7H5NS+H]+, Rule of HR True", "148.0759": "Theoretical m/z 148.075687, Mass diff 0 (1.44 ppm), SMILES O=C(N(C=1C=CC=CC1)C)C, Annotation [C9H11NO-H]+, Rule of HR True", "152.01669": "Theoretical m/z 152.016462, Mass diff 0 (1.5 ppm), SMILES OC1=NC=2C=CC=CC2S1, Annotation [C7H5NOS+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Mefenacet", "retention_time": 7.143147, "precursor_mz": 299.0857, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 4904942.0], [93.07003, 396728.0], [95.04928, 309109.0], [103.05439, 240325.0], [105.05748, 315163.0], [118.06553, 748880.0], [120.081, 20302168.0], [136.02161, 2145909.0], [148.0759, 2833957.0], [152.01669, 272045.0]]}, {"scannumber": "1880", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H13NO7S", "inchikey": "KPUREKXXPHOJQT-UHFFFAOYSA-N", "smiles": "O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "94.02896": "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO", "95.01298": "Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True", "104.01339": "Theoretical m/z 104.013639, Mass diff 0 (0 ppm), Formula C6H2NO", "107.0131": "Theoretical m/z 107.013304, Mass diff 0 (0 ppm), Formula C6H3O2", "108.02079": "Theoretical m/z 108.020578, Mass diff 0 (1.96 ppm), SMILES O=CCC(=O)CCC, Annotation [C6H10O2-6H]+, Rule of HR False", "111.04435": "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=C1CC(=O)CCC1, Annotation [C6H8O2-H]+, Rule of HR True", "119.01284": "Theoretical m/z 119.013304, Mass diff 0 (0 ppm), Formula C7H3O2", "122.02398": "Theoretical m/z 122.023655, Mass diff 0 (2.67 ppm), SMILES O=N(=O)C=1C=CC=CC1, Annotation [C6H5NO2-H]+, Rule of HR True", "136.03949": "Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2", "154.97983": "Theoretical m/z 154.98029, Mass diff 0 (0 ppm), Formula C6H3O3S", "166.0137": "Theoretical m/z 166.014033, Mass diff 0 (0 ppm), Formula C7H4NO4", "170.00336": "Theoretical m/z 170.003074, Mass diff -0.001 (0 ppm), Formula C13N", "182.0032": "Theoretical m/z 182.003211, Mass diff 0 (0.06 ppm), SMILES O=CC1=CC=C(C=C1)S(=O)(=O)C, Annotation [C8H8O3S-2H]+, Rule of HR False", "214.06305": "Theoretical m/z 214.062445, Mass diff 0.001 (2.83 ppm), SMILES O=C(C=1C=CC=CC1)C2C(=O)CCCC2=O, Annotation [C13H12O3-2H]+, Rule of HR False", "216.00862": "Theoretical m/z 216.008553, Mass diff -0.001 (0 ppm), Formula C14H2NO2", "227.99644": "Theoretical m/z 227.996128, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C(C=C1N(=O)=O)S(=O)(=O)C, Annotation [C8H7NO5S-H]+, Rule of HR True", "260.02258": "Theoretical m/z 260.022883, Mass diff 0 (0 ppm), Formula C9H10NO6S", "275.03772": "Theoretical m/z 275.037805, Mass diff 0 (0 ppm), Formula C14H11O4S", "293.04776": "Theoretical m/z 293.047809, Mass diff 0 (0.17 ppm), SMILES O=C(C1=CC=C(C=C1)S(=O)(=O)C)C2C(=O)CCCC2=O, Annotation [C14H14O5S-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Mesotrione", "retention_time": 4.438974, "precursor_mz": 340.0492, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 20384.0], [94.02896, 22521.0], [95.01298, 42541.0], [104.01339, 1414098.0], [107.0131, 68271.0], [108.02079, 22960.0], [111.04435, 27776.0], [119.01284, 29585.0], [122.02398, 38301.0], [136.03949, 15704.0], [154.97983, 175640.0], [166.0137, 179306.0], [170.00336, 47194.0], [182.0032, 34021.0], [214.06305, 78325.0], [216.00862, 81842.0], [227.99644, 875193.0], [260.02258, 25724.0], [275.03772, 37760.0], [293.04776, 19676.0], [294.05606, 18376.0]]}, {"scannumber": "2365", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H21N5OS", "inchikey": "DDUIUBPJPOKOMV-UHFFFAOYSA-N", "smiles": "COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "103.03277": "Theoretical m/z 103.032446, Mass diff 0 (3.15 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True", "108.05575": "Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "125.0825": "Theoretical m/z 125.082177, Mass diff 0 (2.58 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-3H]+, Rule of HR True", "150.07768": "Theoretical m/z 150.077417, Mass diff 0 (1.75 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-3H]+, Rule of HR True", "152.09319": "Theoretical m/z 152.093067, Mass diff 0 (0.81 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-H]+, Rule of HR True", "156.03424": "Theoretical m/z 156.033847, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S-H]+, Rule of HR True", "156.05936": "Theoretical m/z 156.058999, Mass diff 0 (2.31 ppm), SMILES N=C(SC)NC=NC(C)C, Annotation [C6H13N3S-3H]+, Rule of HR True", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "170.04977": "Theoretical m/z 170.049488, Mass diff 0 (1.66 ppm), SMILES N=C1NC(N=C(SC)N1)=NC, Annotation [C5H9N5S-H]+, Rule of HR True", "198.08067": "Theoretical m/z 198.080783, Mass diff 0 (0.57 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S-H]+, Rule of HR True", "212.09639": "Theoretical m/z 212.096439, Mass diff 0 (0.23 ppm), SMILES N=1C(=NC)NC(=NC(C)C)NC1SC, Annotation [C8H15N5S-H]+, Rule of HR True", "230.10741": "Theoretical m/z 230.107008, Mass diff 0 (1.75 ppm), SMILES N=C1NC(N=C(SC)N1)=NCCCOC, Annotation [C8H15N5OS+H]+, Rule of HR True", "240.1284": "Theoretical m/z 240.127735, Mass diff 0.001 (2.77 ppm), SMILES N=1C(=NCCC)NC(=NC(C)C)NC1SC, Annotation [C10H19N5S-H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Methoprotryne", "retention_time": 4.953537, "precursor_mz": 272.1545, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.03273, 1224280.0], [103.03277, 469421.0], [108.05575, 1098439.0], [116.0279, 2387399.0], [125.0825, 7238442.0], [150.07768, 1073510.0], [152.09319, 544524.0], [156.03424, 386143.0], [156.05936, 523005.0], [158.04967, 579874.0], [170.04977, 30639952.0], [198.08067, 12326767.0], [212.09639, 2176296.0], [230.10741, 452827.0], [240.1284, 1276547.0]]}, {"scannumber": "1932", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H14N4OS", "inchikey": "FOXFZRUHNHCZPX-UHFFFAOYSA-N", "smiles": "CSc1nnc(c(=O)n1N)C(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.08886": "Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False", "87.00137": "Theoretical m/z 87.001146, Mass diff 0 (2.58 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-3H]+, Rule of HR True", "89.01718": "Theoretical m/z 89.016796, Mass diff 0 (4.32 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-H]+, Rule of HR True", "95.06072": "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2", "96.04461": "Theoretical m/z 96.044389, Mass diff 0 (2.3 ppm), SMILES O=CC(=N)C(C)C, Annotation [C5H9NO-3H]+, Rule of HR True", "97.06514": "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O=CCC(C)(C)C, Annotation [C6H12O-3H]+, Rule of HR True", "99.09205": "Theoretical m/z 99.091671, Mass diff 0 (3.83 ppm), SMILES N(N)=CC(C)(C)C, Annotation [C5H12N2-H]+, Rule of HR True", "104.02791": "Theoretical m/z 104.027691, Mass diff 0 (2.11 ppm), SMILES N=C(SC)NN, Annotation [C2H7N3S-H]+, Rule of HR True", "109.07641": "Theoretical m/z 109.076021, Mass diff 0 (3.57 ppm), SMILES N(N=CC(C)(C)C)=C, Annotation [C6H12N2-3H]+, Rule of HR True", "110.06014": "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True", "114.03733": "Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS", "114.99636": "Theoretical m/z 114.996057, Mass diff 0 (2.64 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True", "117.01186": "Theoretical m/z 117.011707, Mass diff 0 (1.31 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055282, Mass diff 0 (3.32 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-5H]+, Rule of HR True", "124.08718": "Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3", "125.07124": "Theoretical m/z 125.070932, Mass diff 0 (2.46 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-3H]+, Rule of HR True", "125.0825": "Theoretical m/z 125.082721, Mass diff 0 (0 ppm), Formula C5H9N4", "126.10277": "Theoretical m/z 126.103122, Mass diff 0 (0 ppm), Formula C6H12N3", "131.03888": "Theoretical m/z 131.038593, Mass diff 0 (2.19 ppm), SMILES N(N=C(SC)NN)=C, Annotation [C3H8N4S-H]+, Rule of HR True", "139.03265": "Theoretical m/z 139.032439, Mass diff 0 (1.52 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-5H]+, Rule of HR True", "139.09824": "Theoretical m/z 139.097818, Mass diff 0 (3.04 ppm), SMILES N(N=CC(C)(C)C)=CNN, Annotation [C6H14N4-3H]+, Rule of HR True", "141.04825": "Theoretical m/z 141.048089, Mass diff 0 (1.14 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-3H]+, Rule of HR True", "143.06389": "Theoretical m/z 143.063739, Mass diff 0 (1.05 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-H]+, Rule of HR True", "145.05458": "Theoretical m/z 145.054792, Mass diff 0 (0 ppm), Formula C4H9N4S", "153.07755": "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES O=C1C(=NN=CN1N)C(C)C, Annotation [C6H10N4O-H]+, Rule of HR True", "154.04378": "Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S", "155.06427": "Theoretical m/z 155.063745, Mass diff 0.001 (3.39 ppm), SMILES N(N=CC(C)(C)C)=CSC, Annotation [C7H14N2S-3H]+, Rule of HR True", "156.05936": "Theoretical m/z 156.059543, Mass diff 0 (0 ppm), Formula C6H10N3S", "157.04344": "Theoretical m/z 157.043559, Mass diff 0 (0 ppm), Formula C6H9N2OS", "157.05453": "Theoretical m/z 157.054792, Mass diff 0 (0 ppm), Formula C5H9N4S", "168.02261": "Theoretical m/z 168.023158, Mass diff 0 (0 ppm), Formula C6H6N3OS", "170.07477": "Theoretical m/z 170.07464, Mass diff 0 (0.77 ppm), SMILES N(N=C(SC)N)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True", "171.05882": "Theoretical m/z 171.058658, Mass diff 0 (0.95 ppm), SMILES O=CC(=NN=CS)C(C)(C)C, Annotation [C7H12N2OS-H]+, Rule of HR True", "171.07022": "Theoretical m/z 171.069894, Mass diff 0 (1.9 ppm), SMILES SC(=NN=CC(C)(C)C)NN, Annotation [C6H14N4S-3H]+, Rule of HR True", "182.03879": "Theoretical m/z 182.038263, Mass diff 0.001 (2.9 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-3H]+, Rule of HR True", "184.05394": "Theoretical m/z 184.053913, Mass diff 0 (0.15 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-H]+, Rule of HR True", "187.10153": "Theoretical m/z 187.101184, Mass diff 0 (1.85 ppm), SMILES N(N=C(SC)NN)=CC(C)(C)C, Annotation [C7H16N4S-H]+, Rule of HR True", "215.09644": "Theoretical m/z 215.096113, Mass diff 0 (1.52 ppm), SMILES O=C1C(=NN=C(SC)N1N)C(C)(C)C, Annotation [C8H14N4OS+H]+, Rule of HR True"}, "num_peaks": "62", "compound_name": "Metribuzin", "retention_time": 4.458099, "precursor_mz": 215.0965, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.08886, 22454.0], [87.00137, 169483.0], [88.00926, 84542.0], [89.01718, 426359.0], [95.06072, 92527.0], [96.04461, 50118.0], [97.06514, 96987.0], [98.05901, 20223.0], [99.09205, 39234.0], [104.02791, 100681.0], [108.06841, 101836.0], [109.07641, 56085.0], [110.06014, 53533.0], [110.08431, 26239.0], [114.03733, 55997.0], [114.99636, 118244.0], [115.0202, 36933.0], [116.01549, 91102.0], [117.01186, 22228.0], [123.05569, 75674.0], [123.07951, 19671.0], [124.06344, 40346.0], [124.08718, 18832.0], [125.07124, 54613.0], [125.0825, 115086.0], [126.10277, 28501.0], [129.03598, 19818.0], [130.03105, 252134.0], [131.0276, 22354.0], [131.03888, 1631897.0], [139.03265, 27241.0], [139.09824, 52072.0], [140.04034, 101100.0], [141.03566, 33429.0], [141.04825, 19469.0], [143.06389, 91872.0], [144.03552, 36694.0], [145.05458, 227341.0], [147.91982, 56049.0], [147.93188, 52360.0], [147.93575, 42677.0], [147.94106, 55028.0], [153.07755, 94895.0], [154.04378, 27710.0], [155.05132, 25496.0], [155.06427, 49916.0], [156.05936, 708006.0], [157.04344, 120558.0], [157.05453, 30768.0], [168.02261, 18988.0], [170.07477, 29338.0], [171.05882, 968992.0], [171.07022, 30976.0], [171.08282, 34546.0], [172.07808, 172693.0], [173.50877, 74710.0], [182.03879, 33707.0], [183.04619, 29308.0], [184.05394, 333698.0], [186.08231, 47791.0], [187.10153, 1851092.0], [215.09644, 112225.0]]}, {"scannumber": "2407", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5S", "inchikey": "AAEVYOVXGOFMJO-UHFFFAOYSA-N", "smiles": "CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05572": "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True", "113.0825": "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CNC(=N)SC, Annotation [C3H7N3S-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True", "144.05917": "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(S)NC=NC(C)C, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04646": "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(S)NC(=NC(C)C)N1, Annotation [C6H11N5S+H]+, Rule of HR True", "200.09659": "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Prometryne", "retention_time": 4.990861, "precursor_mz": 242.1439, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 4457818.0], [91.03273, 8009682.0], [96.05572, 6069758.0], [102.03746, 367626.0], [110.04619, 4165152.0], [110.0716, 444450.0], [113.0825, 1093208.0], [116.0279, 11189147.0], [138.07761, 4951850.0], [144.05917, 3781341.0], [158.04646, 408855.0], [158.04967, 34215304.0], [173.50693, 425480.0], [186.08095, 16656961.0], [200.09659, 2036050.0]]}, {"scannumber": "8415", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25N2OClS", "inchikey": "DWFZBUWUXWZWKD-UHFFFAOYSA-N", "smiles": "O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"147.11726": "Theoretical m/z 147.116825, Mass diff 0 (2.96 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True", "309.0834": "Theoretical m/z 309.082289, Mass diff 0.001 (3.6 ppm), SMILES O=C1NN=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C1Cl, Annotation [C15H17ClN2OS+H]+, Rule of HR True", "365.14478": "Theoretical m/z 365.14488, Mass diff 0 (0.27 ppm), SMILES O=C1C(Cl)=C(SCC2=CC=C(C=C2)C(C)(C)C)C=NN1C(C)(C)C, Annotation [C19H25ClN2OS+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Pyridaben", "retention_time": 7.556859, "precursor_mz": 365.1459, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[147.11726, 1746679.0], [309.0834, 39061400.0], [365.14478, 6893662.0]]}, {"scannumber": "1608", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H15N5S", "inchikey": "MGLWZSOBALDPEK-UHFFFAOYSA-N", "smiles": "CCN=c1nc(SC)[nH]c(=NCC)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05597": "Theoretical m/z 96.05562, Mass diff 0 (3.65 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=CNC(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "124.08718": "Theoretical m/z 124.086923, Mass diff 0 (2.07 ppm), SMILES N(=CNC=NCC)CC, Annotation [C6H13N3-3H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1N=CNC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "144.05917": "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(SC)NC=NCC, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "166.10905": "Theoretical m/z 166.108722, Mass diff 0 (1.97 ppm), SMILES N1=CNC(=NCC)NC1=NCC, Annotation [C7H13N5-H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(SC)NC(=NCC)N1, Annotation [C6H11N5S+H]+, Rule of HR True", "214.11266": "Theoretical m/z 214.112089, Mass diff 0.001 (2.67 ppm), SMILES N=1C(=NCC)NC(=NCC)NC1SC, Annotation [C8H15N5S+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Simetryn", "retention_time": 3.75983, "precursor_mz": 214.1124, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.03273, 299056.0], [96.05597, 10435853.0], [102.03746, 159989.0], [113.0825, 349517.0], [116.0279, 6039216.0], [124.08718, 4340512.0], [138.07761, 424357.0], [144.05917, 2698291.0], [158.04967, 123923.0], [166.10905, 576911.0], [186.08095, 411980.0], [214.11266, 506708.0]]}, {"scannumber": "2110", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H10N4O3Cl2F2S", "inchikey": "OORLZFUTLGXMEF-UHFFFAOYSA-N", "smiles": "Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.03084": "Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True", "109.9793": "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN", "111.99506": "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN", "127.99009": "Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO", "136.99023": "Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2", "139.00583": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "145.95616": "Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N", "146.00066": "Theoretical m/z 146.000881, Mass diff 0 (0 ppm), Formula C5H5ClNO2", "146.96414": "Theoretical m/z 146.964055, Mass diff -0.001 (0 ppm), Formula H2Cl2FN4", "149.04001": "Theoretical m/z 149.039521, Mass diff 0 (3.28 ppm), SMILES O=C1NN=C(N1C(F)F)C, Annotation [C4H5F2N3O]+, Rule of HR False", "155.00107": "Theoretical m/z 155.001671, Mass diff 0 (0 ppm), Formula CHF2N4O3", "157.95639": "Theoretical m/z 157.95588, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(N)C(Cl)=C1, Annotation [C6H5Cl2N-3H]+, Rule of HR True", "163.96677": "Theoretical m/z 163.96745, Mass diff 0 (0 ppm), Formula HClF2N3O3", "172.96719": "Theoretical m/z 172.966775, Mass diff 0 (2.4 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-3H]+, Rule of HR True", "173.95125": "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO", "173.97466": "Theoretical m/z 173.9746, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-2H]+, Rule of HR False", "175.96661": "Theoretical m/z 175.966994, Mass diff 0 (0 ppm), Formula C6H4Cl2NO", "178.01723": "Theoretical m/z 178.0172, Mass diff -0.001 (0 ppm), Formula C8H5ClN3", "180.03255": "Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3", "182.01176": "Theoretical m/z 182.012114, Mass diff 0 (0 ppm), Formula C7H5ClN3O", "186.98276": "Theoretical m/z 186.983434, Mass diff 0 (0 ppm), Formula C2H2ClF2N4O2", "190.97755": "Theoretical m/z 190.977893, Mass diff 0 (0 ppm), Formula C6H5Cl2N2O", "198.94617": "Theoretical m/z 198.946044, Mass diff 0 (0.63 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True", "200.96233": "Theoretical m/z 200.961694, Mass diff 0.001 (3.16 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-3H]+, Rule of HR True", "212.00275": "Theoretical m/z 212.00338, Mass diff 0 (0 ppm), Formula C10H8Cl2N", "213.9933": "Theoretical m/z 213.993326, Mass diff 0 (0.12 ppm), SMILES ClC=1C=C(Cl)C(=CC1N)NN=CC, Annotation [C8H9Cl2N3-3H]+, Rule of HR True", "218.9523": "Theoretical m/z 218.952821, Mass diff 0 (0 ppm), Formula C7H2Cl2FN2O", "221.02235": "Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O", "222.03113": "Theoretical m/z 222.031494, Mass diff 0 (0 ppm), Formula C9H5FN3O3", "223.03876": "Theoretical m/z 223.039806, Mass diff 0 (0 ppm), Formula C6H9ClFN4O2", "226.96516": "Theoretical m/z 226.965973, Mass diff 0 (0 ppm), Formula C8HClFN2O3", "232.00861": "Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O", "245.96388": "Theoretical m/z 245.964863, Mass diff 0 (0 ppm), Formula C5H4Cl2F2N3O2", "246.97118": "Theoretical m/z 246.972201, Mass diff 0 (0 ppm), Formula C8H2ClF2N2O3", "256.99966": "Theoretical m/z 256.999134, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True", "258.00772": "Theoretical m/z 258.006959, Mass diff 0.001 (2.95 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O]+, Rule of HR False", "271.01935": "Theoretical m/z 271.019281, Mass diff 0 (0.26 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True", "273.035": "Theoretical m/z 273.034931, Mass diff 0 (0.25 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-H]+, Rule of HR True", "279.98544": "Theoretical m/z 279.98506, Mass diff 0 (1.36 ppm), SMILES O=C1N(N=CN1C(F)F)C2=CC=C(Cl)C=C2Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True", "286.99054": "Theoretical m/z 286.989709, Mass diff 0.001 (2.89 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True", "287.99789": "Theoretical m/z 287.997534, Mass diff 0 (1.24 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-2H]+, Rule of HR False", "289.03033": "Theoretical m/z 289.030385, Mass diff 0 (0 ppm), Formula C10H8ClF2N4O2", "306.99692": "Theoretical m/z 306.99596, Mass diff 0.001 (3.13 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True", "336.99271": "Theoretical m/z 336.992353, Mass diff 0 (1.06 ppm), SMILES O=C1NC(=NN1C2=CC(NS(=O)(=O)C)=C(Cl)C=C2Cl)C, Annotation [C10H10Cl2N4O3S+H]+, Rule of HR True"}, "num_peaks": "48", "compound_name": "Sulfentrazone", "retention_time": 4.825635, "precursor_mz": 386.99, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.03084, 36986.0], [109.9793, 24541.0], [111.99506, 13105.0], [127.99009, 18850.0], [136.99023, 73690.0], [139.00583, 127950.0], [145.95616, 142592.0], [146.00066, 61013.0], [146.96414, 17631.0], [149.04001, 58665.0], [155.00107, 516575.0], [157.95639, 179021.0], [163.96677, 638082.0], [172.96719, 294246.0], [173.50693, 15383.0], [173.95125, 25670.0], [173.97466, 222766.0], [175.96661, 26415.0], [178.01723, 464585.0], [180.03255, 13838.0], [182.01176, 108423.0], [186.98276, 774653.0], [190.97755, 43534.0], [198.94617, 336099.0], [200.96233, 30494.0], [212.00275, 22753.0], [213.9933, 128858.0], [218.9523, 26640.0], [221.02235, 12118.0], [222.03113, 12834.0], [223.03876, 132014.0], [226.96516, 14865.0], [232.00861, 308335.0], [245.96388, 122236.0], [246.97118, 31675.0], [256.99966, 41655.0], [258.00772, 138182.0], [271.01935, 68960.0], [272.02798, 110904.0], [273.035, 1123625.0], [274.04276, 16257.0], [279.98544, 298347.0], [286.99054, 64325.0], [287.99789, 19349.0], [289.03033, 15241.0], [306.99692, 72556.0], [308.00412, 68794.0], [336.99271, 19232.0]]}, {"scannumber": "2407", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5S", "inchikey": "IROINLKCQGIITA-UHFFFAOYSA-N", "smiles": "CCN=c1nc([nH]c(n1)SC)NC(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CN=C(SC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True", "144.05917": "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N(C=NCC)=C(SC)N, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04646": "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N1)N, Annotation [C4H7N5S+H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=1C(N=C(N)NC1SC)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True", "200.09659": "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(S)NC(=N1)NC(C)(C)C, Annotation [C7H13N5S+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Terbutryn", "retention_time": 4.990861, "precursor_mz": 242.1439, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.05116, 4457818.0], [91.03273, 8009682.0], [96.05572, 6069758.0], [102.03746, 367626.0], [110.04619, 4165152.0], [110.0716, 444450.0], [113.0825, 1093208.0], [116.0279, 11189147.0], [138.07761, 4951850.0], [144.05917, 3781341.0], [158.04646, 408855.0], [158.04967, 34215304.0], [173.50693, 425480.0], [186.08095, 16656961.0], [200.09659, 2036050.0]]}, {"scannumber": "1232", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H7N3S", "inchikey": "WJCNZQLZVWNLKY-UHFFFAOYSA-N", "smiles": "c1scc(n1)c1nc2c([nH]1)cccc2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "131.06062": "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True", "143.06068": "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True", "158.07153": "Theoretical m/z 158.071277, Mass diff 0 (1.6 ppm), SMILES N(=C)CC1=NC=2C=CC=CC2N1, Annotation [C9H9N3-H]+, Rule of HR True", "170.07179": "Theoretical m/z 170.071277, Mass diff 0.001 (3.01 ppm), SMILES N(=C)C(=C)C1=NC=2C=CC=CC2N1, Annotation [C10H9N3-H]+, Rule of HR True", "175.03255": "Theoretical m/z 175.032444, Mass diff 0 (0.61 ppm), SMILES SC=CC1=NC=2C=CC=CC2N1, Annotation [C9H8N2S-H]+, Rule of HR True", "202.04396": "Theoretical m/z 202.043348, Mass diff 0.001 (3.03 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3N2, Annotation [C10H7N3S+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Thiabendazole", "retention_time": 2.44406, "precursor_mz": 202.0437, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 482307.0], [131.06062, 3699935.0], [143.06068, 408061.0], [158.07153, 301732.0], [170.07179, 139529.0], [175.03255, 9873992.0], [202.04396, 3731232.0]]}, {"scannumber": "1685", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H9N4ClS", "inchikey": "HOKKPVIRMVDYPB-UHFFFAOYSA-N", "smiles": "N#CN=C1SCCN1Cc1ccc(nc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-3H]+, Rule of HR True", "91.04182": "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-2H]+, Rule of HR False", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Thiacloprid", "retention_time": 4.159843, "precursor_mz": 253.0315, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[90.03403, 1177314.0], [91.04182, 256154.0], [98.99973, 1052050.0], [108.0446, 146293.0], [126.01085, 11655971.0], [144.02113, 633179.0]]}, {"scannumber": "1108", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H10N5O3ClS", "inchikey": "NWWZPOKUUAIXIW-UHFFFAOYSA-N", "smiles": "CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"131.96729": "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True", "174.9729": "Theoretical m/z 174.972741, Mass diff 0 (0.91 ppm), SMILES ClC1=NC=C(S1)CNCO, Annotation [C5H7ClN2OS-3H]+, Rule of HR True", "181.0547": "Theoretical m/z 181.054792, Mass diff 0 (0 ppm), Formula C7H9N4S", "211.06477": "Theoretical m/z 211.064808, Mass diff 0 (0.18 ppm), SMILES N=C1N(C)COCN1CC=2SC=NC2, Annotation [C8H12N4OS-H]+, Rule of HR True", "245.02655": "Theoretical m/z 245.025837, Mass diff 0.001 (2.91 ppm), SMILES ClC1=NC=C(S1)CN2C(=N)N(C)COC2, Annotation [C8H11ClN4OS-H]+, Rule of HR True", "248.02554": "Theoretical m/z 248.02605, Mass diff 0 (0 ppm), Formula C8H11ClN3O2S", "292.02722": "Theoretical m/z 292.026564, Mass diff 0.001 (2.25 ppm), SMILES O=N(=O)N=C1N(C)COCN1CC=2SC(Cl)=NC2, Annotation [C8H10ClN5O3S+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Thiamethoxam", "retention_time": 2.35524, "precursor_mz": 292.0273, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[131.96729, 856494.0], [174.9729, 61417.0], [180.04681, 65222.0], [181.0547, 129376.0], [210.05699, 499700.0], [211.06477, 3262623.0], [245.02655, 33196.0], [246.0343, 359117.0], [248.02554, 112237.0], [292.02722, 584625.0]]}, {"scannumber": "2638", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H7N3S", "inchikey": "DQJCHOQLCLEDLL-UHFFFAOYSA-N", "smiles": "Cc1cccc2c1n1cnnc1s2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "109.01101": "Theoretical m/z 109.010646, Mass diff 0 (3.33 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True", "119.06059": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "129.04501": "Theoretical m/z 129.044723, Mass diff 0 (2.23 ppm), SMILES N=CNC=1C=CC=CC1C, Annotation [C8H10N2-5H]+, Rule of HR True", "130.04021": "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3", "136.02161": "Theoretical m/z 136.021549, Mass diff 0 (0.45 ppm), SMILES S1C=2C=CC=CC2NC1, Annotation [C7H7NS-H]+, Rule of HR True", "137.01691": "Theoretical m/z 137.017344, Mass diff 0 (0 ppm), Formula C6H5N2S", "163.03258": "Theoretical m/z 163.032444, Mass diff 0 (0.84 ppm), SMILES N=C1SC2=CC=CC(=C2N1)C, Annotation [C8H8N2S-H]+, Rule of HR True", "190.04391": "Theoretical m/z 190.043348, Mass diff 0.001 (2.96 ppm), SMILES N=1N=C2SC3=CC=CC(=C3N2C1)C, Annotation [C9H7N3S+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Tricyclazole", "retention_time": 5.514598, "precursor_mz": 190.0439, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 1103195.0], [109.01101, 3220386.0], [119.06059, 619856.0], [127.02138, 192273.0], [129.04501, 178061.0], [130.04021, 316945.0], [136.02161, 16492967.0], [137.01691, 212259.0], [163.03258, 14491751.0], [190.04391, 4390148.0]]}, {"scannumber": "2801", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12N2OCl2", "inchikey": "NHOWDZOIZKMVAI-KRWDZBQOSA-N", "smiles": "Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"129.01041": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "140.02657": "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True", "156.06877": "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2", "157.07619": "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2", "164.0265": "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True", "165.07053": "Theoretical m/z 165.070425, Mass diff -0.001 (0 ppm), Formula C13H9", "178.07843": "Theoretical m/z 178.07825, Mass diff -0.001 (0 ppm), Formula C14H10", "183.0555": "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True", "185.07138": "Theoretical m/z 185.070942, Mass diff 0 (2.37 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-H]+, Rule of HR True", "189.07033": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "192.02161": "Theoretical m/z 192.021066, Mass diff 0.001 (2.83 ppm), SMILES ClC=1C=CC=CC1C(O)C(=C)C=N, Annotation [C10H10ClNO-3H]+, Rule of HR True", "192.04518": "Theoretical m/z 192.044882, Mass diff 0 (1.55 ppm), SMILES ClC=1C=CC=CC1CCC=NC=N, Annotation [C10H11ClN2-2H]+, Rule of HR False", "199.0313": "Theoretical m/z 199.030908, Mass diff 0 (1.97 ppm), SMILES ClC=1C=CC=CC1CC=2C=CC=CC2, Annotation [C13H11Cl-3H]+, Rule of HR True", "204.08092": "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N", "205.06487": "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O", "206.07339": "Theoretical m/z 206.073652, Mass diff 0 (0 ppm), Formula C12H13ClN", "216.08105": "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N", "217.06558": "Theoretical m/z 217.06534, Mass diff -0.001 (0 ppm), Formula C16H9O", "219.0323": "Theoretical m/z 219.031971, Mass diff 0 (1.5 ppm), SMILES ClC=1C=CC=CC1C(O)C=2C=NC=NC2, Annotation [C11H9ClN2O-H]+, Rule of HR True", "223.03162": "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True", "225.04663": "Theoretical m/z 225.046548, Mass diff 0 (0.36 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-3H]+, Rule of HR True", "231.0923": "Theoretical m/z 231.092223, Mass diff -0.001 (0 ppm), Formula C16H11N2", "232.07594": "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO", "232.99239": "Theoretical m/z 232.991937, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-3H]+, Rule of HR True", "235.00783": "Theoretical m/z 235.007587, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True", "238.04195": "Theoretical m/z 238.041808, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-5H]+, Rule of HR True", "240.05751": "Theoretical m/z 240.057458, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-3H]+, Rule of HR True", "241.04176": "Theoretical m/z 241.041467, Mass diff 0 (1.22 ppm), SMILES ClC=1C=CC=CC1C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13ClO-3H]+, Rule of HR True", "243.09258": "Theoretical m/z 243.091668, Mass diff 0.001 (3.75 ppm), SMILES N=1C=NC=C(C1)C(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2-3H]+, Rule of HR True", "250.04214": "Theoretical m/z 250.041808, Mass diff 0 (1.33 ppm), SMILES ClC=1C=CC=CC1C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClN-5H]+, Rule of HR True", "251.0031": "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True", "251.02657": "Theoretical m/z 251.026368, Mass diff -0.001 (0 ppm), Formula C16H8ClO", "252.03401": "Theoretical m/z 252.033647, Mass diff 0 (1.44 ppm), SMILES ClC=1C=CC=CC1C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15ClO-6H]+, Rule of HR False", "259.00827": "Theoretical m/z 259.007593, Mass diff 0.001 (2.62 ppm), SMILES ClC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12Cl2-3H]+, Rule of HR True", "259.08661": "Theoretical m/z 259.086603, Mass diff 0 (0.03 ppm), SMILES OC(C=1C=NC=NC1)(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2O-3H]+, Rule of HR True", "266.03717": "Theoretical m/z 266.036712, Mass diff 0 (1.72 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-5H]+, Rule of HR True", "267.04504": "Theoretical m/z 267.044537, Mass diff 0 (1.88 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-4H]+, Rule of HR False", "267.06848": "Theoretical m/z 267.068353, Mass diff 0 (0.48 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15ClN2-3H]+, Rule of HR True", "268.05276": "Theoretical m/z 268.052362, Mass diff 0 (1.49 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-3H]+, Rule of HR True", "276.03445": "Theoretical m/z 276.034137, Mass diff 0 (1.13 ppm), SMILES ClC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13Cl2N-H]+, Rule of HR True", "277.0527": "Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-3H]+, Rule of HR True", "279.06857": "Theoretical m/z 279.068348, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-H]+, Rule of HR True"}, "num_peaks": "60", "compound_name": "Fenarimol", "retention_time": 6.876775, "precursor_mz": 331.0412, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[129.01041, 62692.0], [138.99483, 4713270.0], [139.00581, 348352.0], [140.02657, 87193.0], [149.01559, 101793.0], [156.06877, 160067.0], [157.07619, 145321.0], [160.97346, 447898.0], [161.97681, 363570.0], [164.0265, 120667.0], [165.07053, 109460.0], [178.07843, 118150.0], [183.0555, 74353.0], [184.06332, 56066.0], [185.07138, 63091.0], [189.07033, 2498508.0], [192.02161, 92048.0], [192.04518, 47251.0], [199.0313, 150848.0], [200.03886, 96007.0], [203.07297, 92058.0], [204.08092, 678200.0], [205.06487, 253030.0], [205.08929, 197254.0], [206.07339, 64967.0], [212.03918, 81877.0], [216.08105, 187436.0], [217.06558, 157687.0], [219.0323, 135275.0], [220.0406, 48463.0], [223.03162, 1274143.0], [224.03886, 340107.0], [225.04663, 54849.0], [231.0923, 53552.0], [232.07594, 380360.0], [232.09967, 52199.0], [232.99239, 244669.0], [233.08405, 997290.0], [235.00783, 124586.0], [238.04195, 729158.0], [240.05751, 690775.0], [241.04176, 517674.0], [241.06586, 115853.0], [242.08463, 143951.0], [243.09258, 198185.0], [250.04214, 378960.0], [251.0031, 434485.0], [251.02657, 76166.0], [251.05006, 585923.0], [252.03401, 1565574.0], [259.00827, 2379846.0], [259.08661, 47950.0], [266.03717, 318342.0], [267.04504, 216878.0], [267.06848, 215642.0], [268.05276, 3869425.0], [276.03445, 91579.0], [277.0527, 143152.0], [278.06161, 515869.0], [279.06857, 114232.0]]}, {"scannumber": "3202", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H17N4Cl", "inchikey": "RQDJADAKIFFEKQ-IBGZPJMESA-N", "smiles": "N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060378, Mass diff 0 (1.69 ppm), SMILES N#CC(C=1C=CC=CC1)(C)CN, Annotation [C10H12N2-5H]+, Rule of HR True", "163.0309": "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"}, "num_peaks": "9", "compound_name": "Fenbuconazole", "retention_time": 7.045859, "precursor_mz": 337.1223, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 491858.0], [91.05441, 1708709.0], [103.05439, 763259.0], [125.01532, 31583906.0], [128.062, 614101.0], [129.07021, 1018109.0], [139.0309, 716816.0], [155.06064, 335216.0], [163.0309, 736285.0]]}, {"scannumber": "3422", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H8N5OCl2F", "inchikey": "IJJVMEJXYNJXOJ-UHFFFAOYSA-N", "smiles": "Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"108.02471": "Theoretical m/z 108.0244, Mass diff 0 (2.87 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-3H]+, Rule of HR True", "123.99523": "Theoretical m/z 123.994851, Mass diff 0 (3.05 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "126.03514": "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO", "158.97679": "Theoretical m/z 158.976831, Mass diff -0.001 (0 ppm), Formula C7H5Cl2", "163.03033": "Theoretical m/z 163.030216, Mass diff 0 (0.7 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC12, Annotation [C8H5FN2O-H]+, Rule of HR True", "181.04097": "Theoretical m/z 181.040188, Mass diff -0.001 (0 ppm), Formula C11H5N2O", "243.01224": "Theoretical m/z 243.012529, Mass diff 0 (0 ppm), Formula C13H5ClFN2", "244.01985": "Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO", "251.97818": "Theoretical m/z 251.978308, Mass diff 0 (0 ppm), Formula C12H5Cl2FN", "272.01474": "Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3, Annotation [C14H8ClFN2O-2H]+, Rule of HR False", "278.98978": "Theoretical m/z 278.988672, Mass diff 0.001 (3.97 ppm), SMILES FC1=CC=C(N=CNC2=CC=C(Cl)C=C2Cl)C=C1, Annotation [C13H9Cl2FN2-3H]+, Rule of HR True", "279.97287": "Theoretical m/z 279.97268, Mass diff 0 (0.68 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1Cl)C=2C=CC=C(F)C2, Annotation [C13H8Cl2FNO-3H]+, Rule of HR True", "306.98392": "Theoretical m/z 306.98357, Mass diff 0 (1.14 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3Cl, Annotation [C14H7Cl2FN2O-H]+, Rule of HR True", "313.02911": "Theoretical m/z 313.02868, Mass diff 0 (1.37 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3, Annotation [C15H10ClFN4O-3H]+, Rule of HR True", "331.97888": "Theoretical m/z 331.978825, Mass diff 0 (0.16 ppm), SMILES O=C(C=1C=CC=C(F)C1)N(C2=CC=C(Cl)C=C2Cl)CNC=N, Annotation [C15H12Cl2FN3O-7H]+, Rule of HR True", "349.00613": "Theoretical m/z 349.005359, Mass diff 0.001 (2.21 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3Cl, Annotation [C15H9Cl2FN4O-H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Fluquinconazole", "retention_time": 7.093534, "precursor_mz": 376.0173, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[108.02471, 848273.0], [123.99523, 983397.0], [126.03514, 85852.0], [158.97679, 294325.0], [163.03033, 1264696.0], [181.04097, 120423.0], [195.05714, 105799.0], [243.01224, 134077.0], [244.01985, 783328.0], [251.97818, 94741.0], [272.01474, 3792436.0], [278.98978, 1325774.0], [279.97287, 100928.0], [287.02576, 171499.0], [306.98392, 7738432.0], [313.02911, 148350.0], [314.03632, 96754.0], [324.99539, 291864.0], [331.97888, 91552.0], [339.01056, 449848.0], [349.00613, 731296.0], [349.98984, 271485.0]]}, {"scannumber": "1408", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H13N3OF2", "inchikey": "JWUCHKBSVLQQCO-INIZCTEOSA-N", "smiles": "Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"109.04492": "Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True", "113.03991": "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO", "123.02419": "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC=1C=CC=CC1CO, Annotation [C7H7FO-3H]+, Rule of HR True", "137.03973": "Theoretical m/z 137.039728, Mass diff 0 (0.02 ppm), SMILES FC=1C=CC=CC1C(O)C, Annotation [C8H9FO-3H]+, Rule of HR True", "165.06996": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "194.05283": "Theoretical m/z 194.052629, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-6H]+, Rule of HR False", "195.06081": "Theoretical m/z 195.060454, Mass diff 0 (1.82 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-5H]+, Rule of HR True", "215.0668": "Theoretical m/z 215.06669, Mass diff 0 (0.51 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2F)C, Annotation [C14H12F2-3H]+, Rule of HR True"}, "num_peaks": "11", "compound_name": "Flutriafol", "retention_time": 5.240544, "precursor_mz": 302.1111, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[109.04492, 5549990.0], [113.03991, 603136.0], [123.02199, 197823.0], [123.02419, 14667272.0], [123.03517, 2231147.0], [137.03973, 187845.0], [165.06996, 216662.0], [194.05283, 196543.0], [195.06081, 577107.0], [214.05884, 311976.0], [215.0668, 353163.0]]}, {"scannumber": "1202", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H8N2O", "inchikey": "UYJUZNLFJAWNEZ-UHFFFAOYSA-N", "smiles": "c1coc(c1)c1nc2c([nH]1)cccc2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "118.05279": "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False", "119.06059": "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2+H]+, Rule of HR True", "128.04956": "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True", "129.04501": "Theoretical m/z 129.044717, Mass diff 0 (2.27 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-3H]+, Rule of HR True", "129.05762": "Theoretical m/z 129.057303, Mass diff 0 (2.46 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-2H]+, Rule of HR False", "130.06528": "Theoretical m/z 130.065128, Mass diff 0 (1.17 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-H]+, Rule of HR True", "131.06062": "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True", "143.06068": "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060373, Mass diff 0 (1.72 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-3H]+, Rule of HR True", "156.06877": "Theoretical m/z 156.068198, Mass diff 0.001 (3.67 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-2H]+, Rule of HR False", "157.07619": "Theoretical m/z 157.076023, Mass diff 0 (1.06 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-H]+, Rule of HR True", "185.0714": "Theoretical m/z 185.070936, Mass diff 0 (2.51 ppm), SMILES N=1C=2C=CC=CC2NC1C=3OC=CC3, Annotation [C11H8N2O+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Fuberidazole", "retention_time": 2.456748, "precursor_mz": 185.0715, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[92.0498, 2714348.0], [103.05439, 924742.0], [118.05279, 1356359.0], [119.06059, 1561269.0], [128.04956, 416024.0], [129.04501, 934098.0], [129.05762, 1711080.0], [130.06528, 5627980.0], [131.06062, 2006719.0], [142.05298, 1703655.0], [143.06068, 769483.0], [155.06064, 2222038.0], [156.06877, 35950644.0], [157.07619, 39653584.0], [185.0714, 6790632.0]]}, {"scannumber": "1619", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H18N3OCl", "inchikey": "UFNOUKDBUJZYDE-UHFFFAOYSA-N", "smiles": "CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"}, "num_peaks": "4", "compound_name": "Cyproconazole_1", "retention_time": 6.138374, "precursor_mz": 292.122, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 111896.0], [125.01532, 6537308.0], [138.99483, 329090.0], [139.00581, 166501.0]]}, {"scannumber": "1786", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H18N3OCl", "inchikey": "UFNOUKDBUJZYDE-UHFFFAOYSA-N", "smiles": "CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"}, "num_peaks": "4", "compound_name": "Cyproconazole_2", "retention_time": 6.36811, "precursor_mz": 292.1225, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 144933.0], [125.01532, 8553550.0], [138.99483, 403028.0], [139.00581, 198856.0]]}, {"scannumber": "2657", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H19N3OCl2", "inchikey": "URDNHJIVMYZFRT-UHFFFAOYSA-N", "smiles": "Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"122.99965": "Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.9556": "Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "174.97104": "Theoretical m/z 174.971745, Mass diff 0 (0 ppm), Formula C7H5Cl2O", "186.97108": "Theoretical m/z 186.971745, Mass diff 0 (0 ppm), Formula C8H5Cl2O", "199.00793": "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"}, "num_peaks": "11", "compound_name": "Diclobutrazol", "retention_time": 6.830443, "precursor_mz": 328.0983, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[122.99965, 485826.0], [125.01532, 529574.0], [137.01562, 496542.0], [158.97626, 45675696.0], [164.03891, 599051.0], [172.9556, 1689517.0], [172.99223, 1044544.0], [174.97104, 486149.0], [186.97108, 498843.0], [190.96622, 746907.0], [199.00793, 579087.0]]}, {"scannumber": "4342", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H17N3O3Cl2", "inchikey": "BQYJATMQXGBDHF-UHFFFAOYSA-N", "smiles": "CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "139.00626": "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2", "141.01048": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "153.07042": "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9", "181.06517": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "187.03149": "Theoretical m/z 187.031453, Mass diff -0.001 (0 ppm), Formula C12H8Cl", "215.02702": "Theoretical m/z 215.026368, Mass diff -0.001 (0 ppm), Formula C13H8ClO", "216.03418": "Theoretical m/z 216.03468, Mass diff 0 (0 ppm), Formula C10H12Cl2N", "223.00838": "Theoretical m/z 223.008131, Mass diff -0.001 (0 ppm), Formula C12H9Cl2", "251.0031": "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C)C=C1, Annotation [C13H10Cl2O-H]+, Rule of HR True", "264.98291": "Theoretical m/z 264.981775, Mass diff 0.001 (4.28 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)CO)C=C1, Annotation [C13H10Cl2O2-3H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Difenoconazole", "retention_time": 7.351549, "precursor_mz": 406.0727, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[129.07021, 341601.0], [139.00626, 338485.0], [141.01048, 334473.0], [152.06247, 924840.0], [153.07042, 500230.0], [181.06517, 598188.0], [187.03149, 1315167.0], [188.03915, 3752594.0], [215.02702, 454036.0], [216.03418, 363614.0], [223.00838, 2665156.0], [251.0031, 32513990.0], [264.98291, 3756956.0]]}, {"scannumber": "3119", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17N3OCl2", "inchikey": "FBOUIAKEJMZPQG-CQSZACIVSA-N", "smiles": "Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"87.0807": "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=1C=NN(C1)C(=C)C, Annotation [C5H7N3+H]+, Rule of HR True", "123.00002": "Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.08594": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "148.08749": "Theoretical m/z 148.086923, Mass diff 0.001 (3.83 ppm), SMILES N=1C=NN(C1)C(=C)CC(C)C, Annotation [C8H13N3-3H]+, Rule of HR True", "153.07042": "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9", "158.97679": "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "165.01022": "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO", "166.0183": "Theoretical m/z 166.01903, Mass diff 0 (0 ppm), Formula C6H10Cl2N", "169.10155": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "170.97658": "Theoretical m/z 170.976276, Mass diff 0 (1.78 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2-H]+, Rule of HR True", "172.95621": "Theoretical m/z 172.956095, Mass diff -0.001 (0 ppm), Formula C7H3Cl2O", "172.96719": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "172.99223": "Theoretical m/z 172.991926, Mass diff 0 (1.76 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2+H]+, Rule of HR True", "175.0313": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "179.02609": "Theoretical m/z 179.026368, Mass diff 0 (0 ppm), Formula C10H8ClO", "180.03384": "Theoretical m/z 180.03468, Mass diff 0 (0 ppm), Formula C7H12Cl2N", "182.07175": "Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3", "182.97643": "Theoretical m/z 182.976281, Mass diff 0 (0.81 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-3H]+, Rule of HR True", "184.99236": "Theoretical m/z 184.991932, Mass diff 0 (2.32 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-H]+, Rule of HR True", "185.98766": "Theoretical m/z 185.987186, Mass diff 0 (2.55 ppm), SMILES ClC1=CC=C(C=CN)C(Cl)=C1, Annotation [C8H7Cl2N-H]+, Rule of HR True", "189.0215": "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2", "189.04662": "Theoretical m/z 189.047103, Mass diff 0 (0 ppm), Formula C12H10Cl", "190.02985": "Theoretical m/z 190.029289, Mass diff -0.001 (0 ppm), Formula C13H4NO", "191.02502": "Theoretical m/z 191.024538, Mass diff -0.001 (0 ppm), Formula C12H3N2O", "193.04185": "Theoretical m/z 193.042018, Mass diff 0 (0 ppm), Formula C11H10ClO", "196.99208": "Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2", "203.03725": "Theoretical m/z 203.037601, Mass diff 0 (0 ppm), Formula C11H8ClN2", "203.06287": "Theoretical m/z 203.062209, Mass diff 0.001 (3.25 ppm), SMILES ClC=1C=CC=CC1C=CCC(C)(C)C, Annotation [C13H17Cl-5H]+, Rule of HR True", "205.01678": "Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O", "207.0574": "Theoretical m/z 207.057668, Mass diff 0 (0 ppm), Formula C12H12ClO", "216.03247": "Theoretical m/z 216.032297, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-3H]+, Rule of HR True", "217.0407": "Theoretical m/z 217.040122, Mass diff 0.001 (2.67 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-2H]+, Rule of HR False", "230.04839": "Theoretical m/z 230.0485, Mass diff 0 (0 ppm), Formula C12H9ClN3", "234.04297": "Theoretical m/z 234.042865, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)CO, Annotation [C11H10ClN3O-H]+, Rule of HR True", "240.0096": "Theoretical m/z 240.008985, Mass diff 0.001 (2.56 ppm), SMILES ClC1=CC=C(C=CN2N=CN=C2)C(Cl)=C1, Annotation [C10H7Cl2N3+H]+, Rule of HR True", "252.00932": "Theoretical m/z 252.008976, Mass diff 0 (1.37 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)C)C(Cl)=C1, Annotation [C11H9Cl2N3-H]+, Rule of HR True", "264.0097": "Theoretical m/z 264.009528, Mass diff -0.001 (0 ppm), Formula C12H8Cl2N3", "270.01987": "Theoretical m/z 270.019545, Mass diff 0 (1.21 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CO)C(Cl)=C1, Annotation [C11H9Cl2N3O+H]+, Rule of HR True", "278.02554": "Theoretical m/z 278.024621, Mass diff 0.001 (3.3 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CCC)C(Cl)=C1, Annotation [C13H13Cl2N3-3H]+, Rule of HR True"}, "num_peaks": "52", "compound_name": "Diniconazole", "retention_time": 6.999194, "precursor_mz": 326.0832, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.0807, 115189.0], [110.0716, 52760.0], [123.00002, 65949.0], [136.00755, 116731.0], [137.01562, 125799.0], [141.07028, 87788.0], [143.08594, 53581.0], [145.0649, 52799.0], [148.08749, 54447.0], [150.02344, 61653.0], [153.07042, 57255.0], [154.07816, 75541.0], [158.97679, 4013011.0], [162.0233, 223821.0], [164.03891, 43958.0], [165.01022, 141964.0], [166.0183, 79777.0], [169.10155, 324107.0], [170.97658, 348553.0], [172.95621, 929271.0], [172.96719, 160833.0], [172.99223, 196389.0], [175.0313, 83110.0], [176.03931, 389366.0], [179.02609, 125863.0], [180.03384, 98155.0], [182.07175, 55824.0], [182.97643, 126111.0], [184.99236, 46623.0], [185.98766, 43685.0], [189.0215, 81465.0], [189.04662, 463062.0], [190.02985, 105876.0], [191.02502, 124599.0], [193.04185, 237565.0], [196.99208, 133380.0], [203.03725, 47288.0], [203.06287, 40626.0], [204.07076, 337511.0], [205.01678, 42726.0], [207.0574, 131489.0], [209.9998, 62865.0], [216.03247, 187324.0], [217.0407, 287524.0], [224.01547, 69804.0], [230.04839, 54464.0], [234.04297, 67828.0], [240.0096, 86885.0], [252.00932, 126391.0], [264.0097, 43206.0], [270.01987, 48934.0], [278.02554, 102202.0]]}, {"scannumber": "3124", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H13N3OClF", "inchikey": "ZMYFCFLJBGAQRS-IAGOWNOFSA-N", "smiles": "Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05464": "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "101.03878": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.01572": "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "113.04023": "Theoretical m/z 113.040268, Mass diff -0.001 (0 ppm), Formula C6H6FO", "119.04978": "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O", "121.04521": "Theoretical m/z 121.044809, Mass diff 0 (3.32 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True", "123.02455": "Theoretical m/z 123.024072, Mass diff 0 (3.89 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True", "129.04501": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "141.01048": "Theoretical m/z 141.010166, Mass diff 0 (2.23 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Epoxiconazole", "retention_time": 6.999194, "precursor_mz": 330.0806, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05464, 783917.0], [101.03878, 454726.0], [113.01572, 623551.0], [113.04023, 604178.0], [119.04978, 1591248.0], [121.04307, 362239.0], [121.04521, 27069946.0], [123.02455, 5942544.0], [123.03517, 2030362.0], [129.04501, 7068444.0], [138.99483, 468356.0], [141.01048, 1219612.0]]}, {"scannumber": "2581", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H15N3O2Cl2", "inchikey": "DWRKFAJEBUWTQM-UHFFFAOYSA-N", "smiles": "CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"122.99965": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.01532": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.9556": "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "174.97166": "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True", "190.96622": "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True", "199.00793": "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"}, "num_peaks": "10", "compound_name": "Etaconazole", "retention_time": 6.802904, "precursor_mz": 328.0626, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[122.99965, 480348.0], [125.01532, 599928.0], [137.01562, 455760.0], [158.97626, 39434140.0], [164.03891, 610435.0], [172.9556, 1469728.0], [172.99223, 970218.0], [174.97166, 597883.0], [190.96622, 527039.0], [199.00793, 567443.0]]}, {"scannumber": "1043", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H19N3O", "inchikey": "BBXXLROWFHWFQY-UHFFFAOYSA-N", "smiles": "CCCCc1c(O)nc(=NCC)[nH]c1C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"93.07027": "Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True", "95.06072": "Theoretical m/z 95.060375, Mass diff 0 (3.63 ppm), SMILES N1=CC=C(NC1)C, Annotation [C5H8N2-H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True", "96.0446": "Theoretical m/z 96.044389, Mass diff 0 (2.2 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True", "97.03999": "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True", "98.06031": "Theoretical m/z 98.060039, Mass diff 0 (2.76 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-H]+, Rule of HR True", "105.07019": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.07314": "Theoretical m/z 107.072949, Mass diff 0 (1.79 ppm), SMILES N=CC(=C)CCCC, Annotation [C7H13N-4H]+, Rule of HR False", "109.0761": "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True", "110.06044": "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES N=C(O)C(=CC)CC, Annotation [C6H11NO-3H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=C1N=CC=C(N1)C, Annotation [C5H7N3+H]+, Rule of HR True", "110.09671": "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True", "112.11221": "Theoretical m/z 112.112072, Mass diff 0 (1.23 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-H]+, Rule of HR True", "114.06642": "Theoretical m/z 114.066188, Mass diff 0 (2.03 ppm), SMILES OC=NC(=NCC)N, Annotation [C4H9N3O-H]+, Rule of HR True", "120.081": "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True", "122.07138": "Theoretical m/z 122.07127, Mass diff 0 (0.9 ppm), SMILES N1=CC=C(NC1=NC)C, Annotation [C6H9N3-H]+, Rule of HR True", "122.09672": "Theoretical m/z 122.096422, Mass diff 0 (2.44 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=NCNC(=C1C)C, Annotation [C6H10N2O-3H]+, Rule of HR True", "138.06627": "Theoretical m/z 138.066181, Mass diff 0 (0.65 ppm), SMILES OC1=NC(=NC)NC(=C1)C, Annotation [C6H9N3O-H]+, Rule of HR True", "140.10709": "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True", "150.10286": "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N=C1N=CC(=CN1)CCCC, Annotation [C8H13N3-H]+, Rule of HR True", "152.08211": "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True", "165.10242": "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES N=CN=C(O)C(=CC)CCCC, Annotation [C9H16N2O-3H]+, Rule of HR True", "166.09755": "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES N=C1N=C(O)C(=CN1)CCCC, Annotation [C8H13N3O-H]+, Rule of HR True", "182.12912": "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True", "193.13402": "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True", "210.15997": "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True"}, "num_peaks": "32", "compound_name": "Ethirimol", "retention_time": 2.246086, "precursor_mz": 210.1608, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[93.07027, 325229.0], [95.06072, 869968.0], [95.08585, 891568.0], [96.0446, 781962.0], [97.03999, 1008744.0], [98.06031, 16588468.0], [105.07019, 215544.0], [107.07314, 1858556.0], [109.0761, 345145.0], [110.06044, 242964.0], [110.0716, 341679.0], [110.09671, 170712.0], [111.07922, 353713.0], [112.11221, 261603.0], [114.06642, 269861.0], [120.081, 391118.0], [122.07138, 761007.0], [122.08405, 230087.0], [122.09672, 693029.0], [123.05569, 456004.0], [124.06344, 347297.0], [138.06627, 3057256.0], [139.07446, 2046408.0], [140.10709, 14705233.0], [150.10286, 1256237.0], [152.08211, 570565.0], [165.10242, 2897067.0], [166.09755, 407251.0], [167.10577, 1091732.0], [182.12912, 2661313.0], [193.13402, 1554662.0], [210.15997, 2414378.0]]}, {"scannumber": "2543", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H17N3OCl2", "inchikey": "STMIIPIFODONDC-AWEZNQCLSA-N", "smiles": "CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"115.05463": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "123.00002": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.0157": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "129.01041": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "139.00626": "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2", "146.97656": "Theoretical m/z 146.976286, Mass diff 0 (1.87 ppm), SMILES ClC1=CC=CC(Cl)=C1, Annotation [C6H4Cl2+H]+, Rule of HR True", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "153.01047": "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO", "158.97679": "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "170.97658": "Theoretical m/z 170.976281, Mass diff 0 (1.75 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-3H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "174.97166": "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True", "184.99236": "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True", "188.98734": "Theoretical m/z 188.98685, Mass diff 0 (2.59 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Hexaconazole", "retention_time": 6.793731, "precursor_mz": 314.0833, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[115.05463, 149487.0], [123.00002, 104704.0], [125.0157, 1580755.0], [129.01041, 156034.0], [136.00755, 162737.0], [139.00626, 458884.0], [146.97656, 554008.0], [149.01559, 424582.0], [150.02344, 1003022.0], [153.01047, 351412.0], [158.97679, 7629371.0], [170.97658, 545468.0], [172.99223, 112377.0], [174.97166, 740773.0], [184.99236, 690533.0], [188.98734, 151249.0]]}, {"scannumber": "3476", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H24N3OCl", "inchikey": "QTYCMDBMOLSEAM-UHFFFAOYSA-N", "smiles": "CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True", "109.10148": "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True", "115.05463": "Theoretical m/z 115.054229, Mass diff 0 (3.49 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True", "116.06245": "Theoretical m/z 116.062054, Mass diff 0 (3.41 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False", "139.03134": "Theoretical m/z 139.030903, Mass diff 0 (3.15 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "149.01559": "Theoretical m/z 149.015258, Mass diff 0 (2.23 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-5H]+, Rule of HR True", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "163.0309": "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True", "177.04655": "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CCCCC, Annotation [C11H15Cl-5H]+, Rule of HR True", "191.06258": "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)CC2CCCC2, Annotation [C12H15Cl-3H]+, Rule of HR True"}, "num_peaks": "18", "compound_name": "Ipconazole", "retention_time": 7.112235, "precursor_mz": 334.1694, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 79221.0], [95.08585, 152078.0], [109.10148, 351087.0], [115.05463, 110112.0], [116.06245, 125067.0], [125.01532, 7756546.0], [128.06239, 168573.0], [130.078, 83461.0], [139.03134, 219182.0], [142.07797, 176298.0], [149.01559, 120448.0], [151.03107, 544953.0], [155.06064, 99629.0], [156.09335, 164234.0], [163.0309, 672001.0], [165.04663, 173374.0], [177.04655, 269267.0], [191.06258, 291856.0]]}, {"scannumber": "3161", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H22N3OCl", "inchikey": "XWPZUHJBOLQNMN-UHFFFAOYSA-N", "smiles": "OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.08585": "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True", "107.08563": "Theoretical m/z 107.085525, Mass diff 0 (0.98 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-5H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "163.0309": "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True", "177.04655": "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC(C)CC, Annotation [C11H15Cl-5H]+, Rule of HR True", "191.06258": "Theoretical m/z 191.062209, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CCCCCC, Annotation [C12H17Cl-5H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Metconazole", "retention_time": 7.017605, "precursor_mz": 320.1538, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.08585, 468079.0], [107.08563, 155599.0], [125.01532, 7873925.0], [128.06239, 109318.0], [139.0309, 414801.0], [141.07028, 83342.0], [142.07797, 413140.0], [151.03107, 437268.0], [156.09335, 90865.0], [163.0309, 398692.0], [165.04663, 82686.0], [177.04655, 645875.0], [191.06258, 194319.0]]}, {"scannumber": "1883", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12N2OClF", "inchikey": "SAPGTCDSBGMXCD-KRWDZBQOSA-N", "smiles": "Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"113.03991": "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO", "123.02419": "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True", "123.03554": "Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2", "128.04956": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "129.01041": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "133.0451": "Theoretical m/z 133.044809, Mass diff 0 (2.19 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "140.02657": "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN", "146.06032": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "148.05606": "Theoretical m/z 148.055703, Mass diff 0 (2.41 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "156.06824": "Theoretical m/z 156.068748, Mass diff 0 (0 ppm), Formula C10H8N2", "157.07619": "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2", "164.0265": "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True", "175.06673": "Theoretical m/z 175.066598, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True", "176.05058": "Theoretical m/z 176.050622, Mass diff 0 (0.24 ppm), SMILES FC1=CC=C(C=C1)C(O)C(=C)C=N, Annotation [C10H10FNO-3H]+, Rule of HR True", "177.06996": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "183.0555": "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True", "183.06081": "Theoretical m/z 183.060449, Mass diff 0 (1.97 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2, Annotation [C13H11F-3H]+, Rule of HR True", "197.07671": "Theoretical m/z 197.076104, Mass diff 0.001 (3.07 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)C, Annotation [C14H13F-3H]+, Rule of HR True", "203.0621": "Theoretical m/z 203.061512, Mass diff 0.001 (2.9 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=NC=NC2, Annotation [C11H9FN2O-H]+, Rule of HR True", "204.08092": "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N", "205.06487": "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O", "207.06059": "Theoretical m/z 207.060454, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-5H]+, Rule of HR True", "209.07669": "Theoretical m/z 209.076104, Mass diff 0.001 (2.8 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-3H]+, Rule of HR True", "217.0218": "Theoretical m/z 217.021478, Mass diff 0 (1.48 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True", "219.03754": "Theoretical m/z 219.037128, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-H]+, Rule of HR True", "222.07198": "Theoretical m/z 222.071349, Mass diff 0.001 (2.84 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True", "223.03162": "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True", "224.08748": "Theoretical m/z 224.086999, Mass diff 0 (2.15 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-3H]+, Rule of HR True", "225.07111": "Theoretical m/z 225.071023, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13FO-3H]+, Rule of HR True", "231.03761": "Theoretical m/z 231.037134, Mass diff 0 (2.06 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)C, Annotation [C14H12ClF-3H]+, Rule of HR True", "232.07594": "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO", "234.07179": "Theoretical m/z 234.071349, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FN-5H]+, Rule of HR True", "235.032": "Theoretical m/z 235.032047, Mass diff 0 (0.2 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True", "235.05521": "Theoretical m/z 235.055918, Mass diff 0 (0 ppm), Formula C16H8FO", "236.06332": "Theoretical m/z 236.063188, Mass diff 0 (0.56 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15FO-6H]+, Rule of HR False", "243.03766": "Theoretical m/z 243.037134, Mass diff 0.001 (2.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12ClF-3H]+, Rule of HR True", "250.06654": "Theoretical m/z 250.066268, Mass diff 0 (1.09 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-5H]+, Rule of HR True", "251.07462": "Theoretical m/z 251.074093, Mass diff 0.001 (2.1 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-4H]+, Rule of HR False", "251.0981": "Theoretical m/z 251.097909, Mass diff 0 (0.76 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15FN2-3H]+, Rule of HR True", "252.08234": "Theoretical m/z 252.081918, Mass diff 0 (1.67 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-3H]+, Rule of HR True", "260.06421": "Theoretical m/z 260.063678, Mass diff 0.001 (2.04 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13ClFN-H]+, Rule of HR True", "261.08243": "Theoretical m/z 261.082239, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-3H]+, Rule of HR True", "263.09796": "Theoretical m/z 263.097889, Mass diff 0 (0.27 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-H]+, Rule of HR True", "270.04846": "Theoretical m/z 270.048028, Mass diff 0 (1.6 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2Cl, Annotation [C16H13ClFN-3H]+, Rule of HR True"}, "num_peaks": "59", "compound_name": "Nuarimol", "retention_time": 6.452959, "precursor_mz": 315.0705, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[113.03991, 15277.0], [123.02419, 689099.0], [123.03554, 68936.0], [128.04956, 14564.0], [129.01041, 14843.0], [133.0451, 22041.0], [138.99483, 1332636.0], [139.00581, 94456.0], [140.02657, 19300.0], [146.06032, 14189.0], [148.05606, 39683.0], [149.01559, 14981.0], [155.06064, 19858.0], [156.06824, 55221.0], [157.07619, 36997.0], [164.0265, 18608.0], [175.06673, 21221.0], [176.05058, 19072.0], [177.06996, 49682.0], [183.0555, 30209.0], [183.06081, 88118.0], [184.06332, 19768.0], [184.06868, 59202.0], [196.06854, 97299.0], [197.07671, 61139.0], [203.0621, 35166.0], [204.06998, 19803.0], [204.08092, 49291.0], [205.06487, 29754.0], [207.06059, 882384.0], [208.0686, 634275.0], [209.07669, 25592.0], [217.0218, 165488.0], [219.03754, 41019.0], [222.07198, 384808.0], [223.03162, 30017.0], [223.0799, 43854.0], [224.08748, 416242.0], [225.07111, 247098.0], [225.09467, 22048.0], [231.03761, 14704.0], [232.07594, 99246.0], [234.07179, 197210.0], [235.032, 192527.0], [235.05521, 28642.0], [235.07939, 264307.0], [236.06332, 486776.0], [242.08463, 14147.0], [243.03766, 1030291.0], [250.06654, 105369.0], [251.07462, 143926.0], [251.0981, 73184.0], [252.08234, 1413294.0], [260.06421, 35847.0], [261.08243, 111553.0], [262.0907, 121243.0], [263.09796, 32958.0], [269.04013, 16405.0], [270.04846, 16960.0]]}, {"scannumber": "1764", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H20N3OCl", "inchikey": "RMOGWMIKYWRTKW-UONOGXRCSA-N", "smiles": "OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"87.0807": "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True", "89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "102.04659": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "113.0154": "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06211": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "137.01562": "Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-3H]+, Rule of HR True", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "141.01048": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.047103, Mass diff 0 (0 ppm), Formula C10H10Cl"}, "num_peaks": "22", "compound_name": "Paclobutrazol", "retention_time": 6.358851, "precursor_mz": 294.1362, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.0807, 394679.0], [89.03882, 144548.0], [91.05441, 100589.0], [95.04928, 72012.0], [102.04659, 60868.0], [103.05439, 512214.0], [113.0154, 191248.0], [115.0543, 61507.0], [116.06211, 61856.0], [125.01532, 6037114.0], [126.01882, 85997.0], [127.01254, 4019573.0], [129.07021, 226797.0], [130.078, 602958.0], [137.01562, 331896.0], [139.0309, 780894.0], [140.99162, 137268.0], [141.00285, 65567.0], [141.01048, 108664.0], [151.03107, 202825.0], [165.04663, 986782.0], [173.50876, 86407.0]]}, {"scannumber": "2459", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H15N3Cl2", "inchikey": "WKBPZYKAUNRMKP-JTQLQIEISA-N", "smiles": "CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"102.04659": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "122.99965": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Penconazole", "retention_time": 6.747501, "precursor_mz": 284.0724, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[102.04659, 746383.0], [122.99965, 1405085.0], [137.01562, 2859486.0], [158.97626, 62049868.0], [172.99223, 3885430.0]]}, {"scannumber": "3131", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17N3O2Cl2", "inchikey": "STJLVHWMYQXCPB-UHFFFAOYSA-N", "smiles": "CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"122.99965": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.9556": "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True", "186.97108": "Theoretical m/z 186.9712, Mass diff 0 (0.64 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-3H]+, Rule of HR True", "190.96622": "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Propiconazole", "retention_time": 6.999194, "precursor_mz": 342.0777, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[122.99965, 303053.0], [158.97626, 24240670.0], [172.9556, 1323126.0], [186.97108, 391981.0], [190.96622, 431621.0]]}, {"scannumber": "2993", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H22N3OCl", "inchikey": "PXMNMQRDXWABCY-INIZCTEOSA-N", "smiles": "Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06211": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "143.06068": "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2", "144.09352": "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True", "179.0621": "Theoretical m/z 179.062753, Mass diff 0 (0 ppm), Formula C11H12Cl"}, "num_peaks": "15", "compound_name": "Tebuconazole", "retention_time": 6.933391, "precursor_mz": 308.1532, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 78455.0], [103.05439, 150981.0], [115.0543, 806550.0], [116.06211, 1104744.0], [125.01532, 7312966.0], [129.07021, 192428.0], [130.078, 394675.0], [133.06488, 89665.0], [137.01562, 81241.0], [139.0309, 552019.0], [143.06068, 143813.0], [144.09352, 109186.0], [151.03107, 2225088.0], [165.04663, 474739.0], [179.0621, 93619.0]]}, {"scannumber": "1845", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H11N3OCl2F4", "inchikey": "LQDARGUHUSPFNL-QMMMGPOBSA-N", "smiles": "Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"115.05463": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "150.02344": "Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3", "158.97679": "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "176.96693": "Theoretical m/z 176.967409, Mass diff 0 (0 ppm), Formula C7H4Cl2F", "184.99236": "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Tetraconazole", "retention_time": 6.434036, "precursor_mz": 372.0302, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[115.05463, 210733.0], [149.01559, 493803.0], [150.02344, 1143618.0], [158.97679, 15780315.0], [176.96693, 301907.0], [184.99236, 249943.0]]}, {"scannumber": "2640", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H15N3OClF3", "inchikey": "HSMVPDGQOIQYSR-UHFFFAOYSA-N", "smiles": "CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"278.05542": "Theoretical m/z 278.055408, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=CCOCCC, Annotation [C12H13ClF3NO-H]+, Rule of HR True", "346.09351": "Theoretical m/z 346.092848, Mass diff 0.001 (1.91 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=C(N2C=NC=C2)COCCC, Annotation [C15H15ClF3N3O+H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Triflumizole", "retention_time": 6.821252, "precursor_mz": 346.094, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[278.05542, 29552484.0], [346.09351, 955540.0]]}, {"scannumber": "2549", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H20N3OCl", "inchikey": "PPDBOQMNKNNODG-QGZVFWFLSA-N", "smiles": "OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05464": "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04953": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "95.08585": "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "105.07019": "Theoretical m/z 105.069876, Mass diff 0 (2.99 ppm), SMILES C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True", "109.06509": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "109.10148": "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-3H]+, Rule of HR True", "113.01572": "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "115.05463": "Theoretical m/z 115.054223, Mass diff 0 (3.53 ppm), SMILES C=1C=CC(=CC1)C=CC, Annotation [C9H10-3H]+, Rule of HR True", "123.0806": "Theoretical m/z 123.080438, Mass diff 0 (1.32 ppm), SMILES OC1C(=C)CCC1(C)C, Annotation [C8H14O-3H]+, Rule of HR True", "124.08866": "Theoretical m/z 124.088268, Mass diff 0 (3.16 ppm), SMILES OC1(C)CCCC1(C)C, Annotation [C8H16O-4H]+, Rule of HR False", "125.0157": "Theoretical m/z 125.015255, Mass diff 0 (3.56 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.062054, Mass diff 0 (2.62 ppm), SMILES C=1C=CC(=CC1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False", "138.99483": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "139.03134": "Theoretical m/z 139.030897, Mass diff 0 (3.19 ppm), SMILES ClC1=CC=C(C=C)C=C1, Annotation [C8H7Cl+H]+, Rule of HR True", "141.01048": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-3H]+, Rule of HR True", "151.03107": "Theoretical m/z 151.030903, Mass diff 0 (1.11 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-H]+, Rule of HR True", "153.06992": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06064": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "155.07307": "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N", "155.08603": "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11", "162.97058": "Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O", "163.0309": "Theoretical m/z 163.030908, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-3H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046558, Mass diff 0 (0.44 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-H]+, Rule of HR True", "165.06996": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.08606": "Theoretical m/z 167.086075, Mass diff -0.001 (0 ppm), Formula C13H11", "174.97041": "Theoretical m/z 174.969915, Mass diff -0.001 (0 ppm), Formula C8ClN2O", "175.0313": "Theoretical m/z 175.030898, Mass diff 0 (2.3 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-5H]+, Rule of HR True", "177.04655": "Theoretical m/z 177.046548, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-3H]+, Rule of HR True", "181.10179": "Theoretical m/z 181.10118, Mass diff 0.001 (3.37 ppm), SMILES C=1C=CC(=CC1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True", "189.04662": "Theoretical m/z 189.046554, Mass diff 0 (0.35 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-5H]+, Rule of HR True", "190.04179": "Theoretical m/z 190.041808, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CCN, Annotation [C11H14ClN-5H]+, Rule of HR True", "191.06258": "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-3H]+, Rule of HR True"}, "num_peaks": "59", "compound_name": "Triticonazole", "retention_time": 6.793731, "precursor_mz": 318.1369, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03882, 57349.0], [91.05464, 43853.0], [95.04953, 68354.0], [95.08585, 78735.0], [105.04505, 52373.0], [105.07019, 44975.0], [109.06509, 75668.0], [109.10148, 51915.0], [113.01572, 53023.0], [115.05463, 68376.0], [123.0806, 45319.0], [124.08866, 67815.0], [125.0157, 4347652.0], [127.01254, 310325.0], [128.06239, 303332.0], [130.078, 46406.0], [138.99483, 44710.0], [139.03134, 105057.0], [141.0033, 76537.0], [141.01048, 71845.0], [141.07028, 162099.0], [142.07797, 64263.0], [145.0649, 84426.0], [149.01559, 164192.0], [150.97079, 108504.0], [151.01263, 78052.0], [151.03107, 81877.0], [152.0202, 168874.0], [152.06247, 59642.0], [153.06992, 138585.0], [154.07816, 168480.0], [155.00728, 52088.0], [155.06064, 174636.0], [155.07307, 63253.0], [155.08603, 105852.0], [156.09389, 497246.0], [160.97346, 52002.0], [161.97681, 59631.0], [162.0233, 93274.0], [162.97058, 1449389.0], [163.0309, 743940.0], [165.04663, 51233.0], [165.06996, 567265.0], [166.07343, 191274.0], [167.0768, 126513.0], [167.08606, 45824.0], [174.97041, 93433.0], [175.0313, 553302.0], [176.03931, 76155.0], [177.04655, 73758.0], [178.96568, 128779.0], [181.10179, 157033.0], [185.07611, 76498.0], [188.98663, 142622.0], [189.04662, 686868.0], [189.05568, 66741.0], [190.04179, 48399.0], [191.06258, 581232.0], [196.12456, 74697.0]]}, {"scannumber": "3229", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C43H69NO10", "inchikey": "KWVYSEWJJXXTEZ-GDMNSMANSA-N", "smiles": "CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.06505": "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True", "87.04429": "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True", "97.06514": "Theoretical m/z 97.064788, Mass diff 0 (3.63 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True", "99.04415": "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True", "99.08067": "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True", "101.06004": "Theoretical m/z 101.059709, Mass diff 0 (3.28 ppm), SMILES O(C)CCOCC, Annotation [C5H12O2-3H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True", "115.0755": "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True", "124.11241": "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N", "125.05997": "Theoretical m/z 125.059703, Mass diff 0 (2.13 ppm), SMILES O=C(O)CC1C=CCC1, Annotation [C7H10O2-H]+, Rule of HR True", "127.07556": "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True", "142.12299": "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True", "157.08623": "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True", "160.13321": "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True", "169.10155": "Theoretical m/z 169.10118, Mass diff 0 (2.19 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1, Annotation [C13H18-5H]+, Rule of HR True", "183.11732": "Theoretical m/z 183.11682, Mass diff 0 (2.73 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C14H20-5H]+, Rule of HR True", "211.11166": "Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C15H20O-5H]+, Rule of HR True", "213.09132": "Theoretical m/z 213.091003, Mass diff 0 (1.49 ppm), SMILES O=CC1=CC2C(C=C(C)C3CC(O)CC23)C1, Annotation [C14H18O2-5H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Spinetoram L", "retention_time": 6.970665, "precursor_mz": 760.5021, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.06505, 76410.0], [87.04429, 159491.0], [95.04928, 101292.0], [97.06514, 990457.0], [98.09655, 3217928.0], [99.04415, 293676.0], [99.08067, 604833.0], [101.06004, 88798.0], [111.04435, 94328.0], [115.0755, 369305.0], [124.11241, 164399.0], [125.05997, 306356.0], [127.07556, 185334.0], [142.12299, 6861919.0], [157.08623, 113064.0], [160.13321, 150610.0], [169.10155, 133452.0], [173.50752, 93996.0], [183.11732, 117521.0], [211.11166, 121662.0], [213.09132, 89441.0]]}, {"scannumber": "3373", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C49H75NO13", "inchikey": "GCKZANITAMOIAR-XWVCPFKXSA-N", "smiles": "CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"95.04928": "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True", "98.06031": "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO", "108.08107": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.10148": "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES C=CCCC(C)CC, Annotation [C8H16-3H]+, Rule of HR True", "114.0916": "Theoretical m/z 114.09134, Mass diff 0 (2.28 ppm), SMILES O(C)CC(NC)CC, Annotation [C6H15NO-3H]+, Rule of HR True", "119.08569": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.11689": "Theoretical m/z 123.11683, Mass diff 0 (0.49 ppm), SMILES C=CC(C)CC(C)CC, Annotation [C9H18-3H]+, Rule of HR True", "126.09174": "Theoretical m/z 126.091889, Mass diff 0 (0 ppm), Formula C7H12NO", "140.10709": "Theoretical m/z 140.107539, Mass diff 0 (0 ppm), Formula C8H14NO", "158.11794": "Theoretical m/z 158.117557, Mass diff 0 (2.42 ppm), SMILES O(C)C1CCOC(C)C1NC, Annotation [C8H17NO2-H]+, Rule of HR True"}, "num_peaks": "11", "compound_name": "Emamectin benzoate", "retention_time": 6.999389, "precursor_mz": 886.5328, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[95.04928, 292923.0], [98.06031, 268499.0], [108.08107, 688810.0], [109.10148, 229513.0], [114.0916, 233366.0], [119.08569, 201386.0], [123.11689, 375128.0], [126.09174, 1876739.0], [140.10709, 213152.0], [158.11794, 18414448.0], [173.50876, 230972.0]]}, {"scannumber": "1283", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H33NO", "inchikey": "RYAUSSKQMZRMAI-ALOPSCKCSA-N", "smiles": "CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True", "102.09142": "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True", "105.0699": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08563": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "116.10709": "Theoretical m/z 116.106993, Mass diff 0 (0.84 ppm), SMILES O1CCN(C)CC1C, Annotation [C6H13NO+H]+, Rule of HR True", "117.06997": "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-3H]+, Rule of HR True", "119.08569": "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-H]+, Rule of HR True", "130.1226": "Theoretical m/z 130.122633, Mass diff 0 (0.25 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO+H]+, Rule of HR True", "132.09351": "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False", "145.10147": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.11678": "Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True", "161.13254": "Theoretical m/z 161.13248, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True", "304.26379": "Theoretical m/z 304.263502, Mass diff 0 (0.95 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO+H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Fenpropimorph", "retention_time": 4.613603, "precursor_mz": 304.2642, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 1025363.0], [98.09655, 5764430.0], [102.09142, 427096.0], [105.0699, 3838997.0], [107.08563, 608609.0], [116.10709, 2962134.0], [117.06997, 1187727.0], [119.08569, 5923314.0], [130.1226, 4460902.0], [132.09351, 5501752.0], [145.10147, 350602.0], [147.11678, 29169826.0], [161.13254, 881881.0], [304.26379, 2555976.0]]}, {"scannumber": "4501", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H24O4Cl2", "inchikey": "DTDSAWVUFPGDMX-UHFFFAOYSA-N", "smiles": "CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"313.03952": "Theoretical m/z 313.039289, Mass diff 0 (0.74 ppm), SMILES O=C1OC2(C(O)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C15H14Cl2O3+H]+, Rule of HR True", "411.11246": "Theoretical m/z 411.11244, Mass diff 0 (0.05 ppm), SMILES O=C1OC2(C(OC(=O)C(C)(C)CC)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C21H24Cl2O4+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Spirodiclofen", "retention_time": 7.279784, "precursor_mz": 411.1127, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[313.03357, 548684.0], [313.03952, 12618725.0], [411.11246, 2380661.0]]}, {"scannumber": "2899", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C41H65NO10", "inchikey": "SRJQTHAZUNRMPR-SFGMUSMWSA-N", "smiles": "CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"85.06505": "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True", "97.06514": "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True", "99.04415": "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True", "99.08067": "Theoretical m/z 99.08044, Mass diff 0 (2.32 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-H]+, Rule of HR True", "101.05976": "Theoretical m/z 101.059703, Mass diff 0 (0.56 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-H]+, Rule of HR True", "113.05991": "Theoretical m/z 113.059709, Mass diff 0 (1.78 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-3H]+, Rule of HR True", "115.0755": "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-H]+, Rule of HR True", "124.11241": "Theoretical m/z 124.112075, Mass diff 0 (2.7 ppm), SMILES N(C)(C)C(CC)CCC, Annotation [C8H19N-5H]+, Rule of HR True", "125.05997": "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES O(C)C1OC(C)CCC1, Annotation [C7H14O2-5H]+, Rule of HR True", "129.09106": "Theoretical m/z 129.091007, Mass diff 0 (0.41 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-H]+, Rule of HR True", "142.12299": "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True", "145.08598": "Theoretical m/z 145.085926, Mass diff 0 (0.37 ppm), SMILES O=CC(C)COCOCC, Annotation [C7H14O3-H]+, Rule of HR True", "155.08551": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.08623": "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O=COC(CC)CCCCO, Annotation [C8H16O3-3H]+, Rule of HR True", "160.13321": "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True", "169.10155": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "183.08075": "Theoretical m/z 183.080449, Mass diff 0 (1.64 ppm), SMILES O=C(C1=CC2CC(C=CC2C1)C)CC, Annotation [C13H18O-7H]+, Rule of HR True", "197.09599": "Theoretical m/z 197.096089, Mass diff 0 (0.5 ppm), SMILES O=C(C1=CC2C(C=CC(C)C2C)C1)CC, Annotation [C14H20O-7H]+, Rule of HR True", "199.07574": "Theoretical m/z 199.075905, Mass diff 0 (0 ppm), Formula C13H11O2", "201.0916": "Theoretical m/z 201.091008, Mass diff 0.001 (2.94 ppm), SMILES O=C(OC(C)CC)CC1C=CCC1C=C, Annotation [C13H20O2-7H]+, Rule of HR True", "225.09103": "Theoretical m/z 225.091008, Mass diff 0 (0.1 ppm), SMILES O=CCC1C(=CC2CC(C=CC21)C)C(=O)CC, Annotation [C15H20O2-7H]+, Rule of HR True"}, "num_peaks": "24", "compound_name": "Spinosad", "retention_time": 6.884336, "precursor_mz": 732.4695, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[85.06505, 290872.0], [95.08585, 281431.0], [97.06514, 4107321.0], [98.09655, 11811636.0], [99.04415, 1980639.0], [99.08067, 1702591.0], [101.05976, 1777858.0], [113.05991, 355791.0], [115.0755, 428942.0], [124.11241, 549097.0], [125.05997, 1372437.0], [129.09106, 504378.0], [142.12299, 24420248.0], [145.08598, 799808.0], [155.08551, 1085827.0], [157.08623, 650576.0], [160.13321, 457492.0], [169.10155, 538427.0], [173.50937, 310025.0], [183.08075, 246373.0], [197.09599, 753984.0], [199.07574, 416158.0], [201.0916, 354498.0], [225.09103, 339682.0]]}, {"scannumber": "1978", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H27NO5", "inchikey": "CLSVJBIHYWPGQY-UHFFFAOYSA-N", "smiles": "CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"117.07031": "Theoretical m/z 117.069879, Mass diff 0 (3.68 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.08569": "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-H]+, Rule of HR True", "131.08598": "Theoretical m/z 131.085529, Mass diff 0 (3.44 ppm), SMILES C=CC1=CC(=CC=C1C)C, Annotation [C10H12-H]+, Rule of HR True", "143.08594": "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True", "145.06535": "Theoretical m/z 145.064798, Mass diff 0.001 (3.81 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True", "145.10147": "Theoretical m/z 145.101169, Mass diff 0 (2.07 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-H]+, Rule of HR True", "147.08087": "Theoretical m/z 147.080448, Mass diff 0 (2.87 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True", "155.08603": "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11", "157.10155": "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13", "160.11253": "Theoretical m/z 160.112074, Mass diff 0 (2.85 ppm), SMILES N=CC(=C)C1=CC(=CC=C1C)C, Annotation [C11H13N+H]+, Rule of HR True", "169.10155": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "173.06003": "Theoretical m/z 173.059701, Mass diff 0 (1.9 ppm), SMILES O=COC=CC1=CC(=CC=C1C)C, Annotation [C11H12O2-3H]+, Rule of HR True", "173.09608": "Theoretical m/z 173.09664, Mass diff 0 (0 ppm), Formula C12H13O", "183.11732": "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15", "188.10699": "Theoretical m/z 188.106993, Mass diff 0 (0.01 ppm), SMILES OC1=NCC=C1C=2C=C(C=CC2C)C, Annotation [C12H13NO+H]+, Rule of HR True", "197.13313": "Theoretical m/z 197.133026, Mass diff -0.001 (0 ppm), Formula C15H17", "207.11739": "Theoretical m/z 207.117375, Mass diff -0.001 (0 ppm), Formula C16H15", "216.10236": "Theoretical m/z 216.101902, Mass diff 0 (2.12 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True", "225.12729": "Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O", "244.13345": "Theoretical m/z 244.133213, Mass diff 0 (0.97 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True", "253.12317": "Theoretical m/z 253.122855, Mass diff -0.001 (0 ppm), Formula C17H17O2", "270.14972": "Theoretical m/z 270.148858, Mass diff 0.001 (3.19 ppm), SMILES OC1=NC(C=C1C=2C=C(C=CC2C)C)CCC(OC)C, Annotation [C17H23NO2-3H]+, Rule of HR True", "302.17508": "Theoretical m/z 302.175062, Mass diff 0 (0.06 ppm), SMILES OC1=NC2(C(O)=C1C3=CC(=CC=C3C)C)CCC(OC)CC2, Annotation [C18H23NO3+H]+, Rule of HR True"}, "num_peaks": "25", "compound_name": "Spirotetramat", "retention_time": 6.637813, "precursor_mz": 374.1972, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[117.07031, 3145654.0], [119.08569, 1788706.0], [131.08598, 559926.0], [143.08594, 1443391.0], [145.06535, 755443.0], [145.10147, 3741174.0], [147.08087, 660014.0], [155.08603, 1939864.0], [157.10155, 488130.0], [160.11253, 518572.0], [169.10155, 615151.0], [173.06003, 2045691.0], [173.09608, 1047769.0], [182.10933, 614118.0], [183.11732, 922964.0], [188.10699, 1101991.0], [192.09375, 469162.0], [197.13313, 1231311.0], [207.11739, 667038.0], [216.10236, 45921764.0], [225.12729, 615992.0], [244.13345, 5845476.0], [253.12317, 483222.0], [270.14972, 5260680.0], [302.17508, 467268.0]]}, {"scannumber": "2785", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C42H69NO10", "inchikey": "GOENIMGKWNZVDA-RWGFPKGXSA-N", "smiles": "CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"87.04429": "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES OC1CCC(C)C1, Annotation [C6H12O-5H]+, Rule of HR True", "97.06488": "Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True", "99.04415": "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True", "99.08067": "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True", "115.0755": "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True", "124.11241": "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N", "125.05997": "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES OCOC1CCC(C)C1, Annotation [C7H14O2-5H]+, Rule of HR True", "127.07556": "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True", "142.12299": "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True", "157.08623": "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True", "157.10155": "Theoretical m/z 157.10118, Mass diff 0 (2.35 ppm), SMILES C1=CC2C(C1)CCC3CCCC32, Annotation [C12H18-5H]+, Rule of HR True", "160.13321": "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True", "171.11707": "Theoretical m/z 171.11682, Mass diff 0 (1.46 ppm), SMILES C1=CC2C(CCC3CCCC23)C1C, Annotation [C13H20-5H]+, Rule of HR True", "199.11194": "Theoretical m/z 199.111739, Mass diff 0 (1.01 ppm), SMILES O=CC1=CC2C(CCC3CCCC23)C1C, Annotation [C14H20O-5H]+, Rule of HR True", "203.10715": "Theoretical m/z 203.106653, Mass diff 0 (2.45 ppm), SMILES O=CC1=CC2C(C1)CCC3CC(O)CC23, Annotation [C13H18O2-3H]+, Rule of HR True", "217.12222": "Theoretical m/z 217.122308, Mass diff 0 (0.41 ppm), SMILES O=CC1=CC2C(CCC3CC(O)CC23)C1C, Annotation [C14H20O2-3H]+, Rule of HR True"}, "num_peaks": "19", "compound_name": "Spinetoram J", "retention_time": 6.875065, "precursor_mz": 748.4996, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[87.04429, 367892.0], [95.04928, 288081.0], [97.06488, 2777411.0], [98.09655, 8992013.0], [99.04415, 801171.0], [99.08067, 1598443.0], [111.04435, 203657.0], [115.0755, 975367.0], [124.11241, 446241.0], [125.05997, 894301.0], [127.07556, 507677.0], [142.12299, 18851726.0], [157.08623, 430463.0], [157.10155, 1058798.0], [160.13321, 524113.0], [171.11707, 230127.0], [199.11194, 246050.0], [203.10715, 581698.0], [217.12222, 236328.0]]}, {"scannumber": "1646", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H24N4F6", "inchikey": "IQVNEKKDSLOHHK-UHFFFAOYSA-N", "smiles": "CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.09703": "Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N", "97.07668": "Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2", "102.04713": "Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6", "109.07671": "Theoretical m/z 109.076573, Mass diff -0.001 (0 ppm), Formula C6H9N2", "111.09241": "Theoretical m/z 111.092223, Mass diff -0.001 (0 ppm), Formula C6H11N2", "112.08799": "Theoretical m/z 112.087472, Mass diff -0.001 (0 ppm), Formula C5H10N3", "113.10799": "Theoretical m/z 113.107873, Mass diff -0.001 (0 ppm), Formula C6H13N2", "126.10352": "Theoretical m/z 126.103122, Mass diff -0.001 (0 ppm), Formula C6H12N3", "128.1188": "Theoretical m/z 128.118223, Mass diff 0.001 (4.5 ppm), SMILES N1=C(N)NCC(C)(C)C1, Annotation [C6H13N3+H]+, Rule of HR True", "151.03604": "Theoretical m/z 151.035379, Mass diff 0.001 (4.38 ppm), SMILES FC(F)C1=CC=C(C=C)C=C1, Annotation [C9H8F2-3H]+, Rule of HR True", "153.11414": "Theoretical m/z 153.113468, Mass diff 0.001 (4.39 ppm), SMILES N(=C)NC1=NCC(C)(C)CN1, Annotation [C7H14N4-H]+, Rule of HR True", "159.04243": "Theoretical m/z 159.04216, Mass diff -0.001 (0 ppm), Formula C8H6F3", "163.12367": "Theoretical m/z 163.123523, Mass diff -0.001 (0 ppm), Formula C10H15N2", "171.04259": "Theoretical m/z 171.04216, Mass diff -0.001 (0 ppm), Formula C9H6F3", "178.04718": "Theoretical m/z 178.046831, Mass diff -0.001 (0 ppm), Formula C10H6F2N", "183.04219": "Theoretical m/z 183.04162, Mass diff 0.001 (3.12 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CC, Annotation [C10H9F3-3H]+, Rule of HR True", "196.0376": "Theoretical m/z 196.036859, Mass diff 0.001 (3.78 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=N)C=C1, Annotation [C10H8F3N-3H]+, Rule of HR True", "198.05374": "Theoretical m/z 198.053059, Mass diff -0.001 (0 ppm), Formula C10H7F3N", "209.05803": "Theoretical m/z 209.05726, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CCC=C, Annotation [C12H11F3-3H]+, Rule of HR True", "213.06461": "Theoretical m/z 213.063958, Mass diff -0.001 (0 ppm), Formula C10H8F3N2", "218.05339": "Theoretical m/z 218.052979, Mass diff -0.001 (0 ppm), Formula C11H6F2N3", "223.04858": "Theoretical m/z 223.047759, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC)C=C1, Annotation [C11H11F3N2-5H]+, Rule of HR True", "225.06474": "Theoretical m/z 225.063958, Mass diff -0.001 (0 ppm), Formula C11H8F3N2", "238.05968": "Theoretical m/z 238.058664, Mass diff 0.001 (4.27 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC=N)C=C1, Annotation [C11H10F3N3-3H]+, Rule of HR True", "239.08025": "Theoretical m/z 239.079059, Mass diff 0.001 (4.98 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NN)C=C)C=C1, Annotation [C12H11F3N2-H]+, Rule of HR True", "247.08057": "Theoretical m/z 247.079528, Mass diff -0.002 (0 ppm), Formula C12H9F2N4", "253.14586": "Theoretical m/z 253.144769, Mass diff 0.001 (4.31 ppm), SMILES N(=CC=CC=1C=CC=CC1)NC2=NCC(C)(C)CN2, Annotation [C15H20N4-3H]+, Rule of HR True", "255.08643": "Theoretical m/z 255.085193, Mass diff 0.001 (4.85 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)N)C=C1, Annotation [C11H11F3N4-H]+, Rule of HR True", "267.08603": "Theoretical m/z 267.085199, Mass diff 0.001 (3.11 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)NC)C=C1, Annotation [C12H13F3N4-3H]+, Rule of HR True", "281.12677": "Theoretical m/z 281.126558, Mass diff -0.001 (0 ppm), Formula C15H16F3N2", "295.14307": "Theoretical m/z 295.142208, Mass diff -0.001 (0 ppm), Formula C16H18F3N2", "298.08517": "Theoretical m/z 298.083825, Mass diff 0.001 (4.51 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=N)C=CC=2C=CC=CC2)C=C1, Annotation [C18H14F3N-3H]+, Rule of HR True", "298.15424": "Theoretical m/z 298.153107, Mass diff -0.002 (0 ppm), Formula C15H19F3N3", "299.09323": "Theoretical m/z 299.091984, Mass diff -0.002 (0 ppm), Formula C13H11F4N4", "307.14276": "Theoretical m/z 307.142208, Mass diff -0.001 (0 ppm), Formula C17H18F3N2", "323.14941": "Theoretical m/z 323.147815, Mass diff 0.002 (4.93 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC2=NCC(C)(C)CN2)C=C1, Annotation [C16H19F3N4-H]+, Rule of HR True", "328.07541": "Theoretical m/z 328.074937, Mass diff -0.001 (0 ppm), Formula C19H10F4N", "334.15344": "Theoretical m/z 334.152551, Mass diff 0.001 (2.66 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NNC=NCC(C)(C)C)C=C)C=C1, Annotation [C18H22F3N3-3H]+, Rule of HR True", "348.08228": "Theoretical m/z 348.080621, Mass diff 0.002 (4.77 ppm), SMILES FC(F)C1=CC=C(C=CC(=N)C=CC2=CC=C(C=C2)C(F)(F)F)C=C1, Annotation [C19H14F5N-3H]+, Rule of HR True", "366.07346": "Theoretical m/z 366.071744, Mass diff -0.002 (0 ppm), Formula C19H10F6N", "495.20059": "Theoretical m/z 495.198341, Mass diff -0.003 (0 ppm), Formula C25H25F6N4"}, "num_peaks": "48", "compound_name": "Hydramethylnon", "retention_time": 6.67979, "precursor_mz": 495.1986, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.09703, 592073.0], [97.07668, 1102254.0], [102.04713, 162761.0], [109.07671, 152336.0], [111.09241, 210434.0], [112.08799, 1438576.0], [112.1001, 1334338.0], [113.10799, 1043525.0], [126.10352, 2018271.0], [127.11132, 687935.0], [128.1188, 2868988.0], [151.03604, 3123530.0], [153.11414, 318101.0], [159.04243, 1900688.0], [163.12367, 266550.0], [169.04726, 264978.0], [171.04259, 9972201.0], [178.04718, 949330.0], [183.04219, 978938.0], [196.0376, 218268.0], [198.05374, 693364.0], [209.05803, 231723.0], [213.06461, 1076938.0], [214.04874, 274804.0], [218.05339, 138241.0], [223.04858, 173264.0], [225.06474, 1428863.0], [238.05968, 4320120.0], [239.08025, 155000.0], [247.08057, 319312.0], [253.14586, 318558.0], [255.08643, 272181.0], [267.08603, 1563035.0], [270.13541, 250539.0], [281.12677, 392614.0], [295.14307, 440522.0], [298.08517, 500719.0], [298.15424, 170519.0], [299.09323, 317366.0], [307.14276, 192450.0], [323.14941, 13337730.0], [328.07541, 186287.0], [334.15344, 701456.0], [348.08228, 404641.0], [353.0658, 262110.0], [366.07346, 193709.0], [368.08932, 5815862.0], [495.20059, 2433116.0]]}, {"scannumber": "742", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H16N2O2", "inchikey": "IMIDOCRTMDIQIJ-UHFFFAOYSA-N", "smiles": "CN=C(Oc1ccc(c(c1)C)N(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"120.05733": "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False", "122.06016": "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO", "136.07611": "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True", "137.08363": "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False", "152.10725": "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Aminocarb_1", "retention_time": 0.8035756, "precursor_mz": 209.129, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[120.05733, 176701.0], [122.06016, 1917070.0], [136.07611, 928093.0], [137.08363, 8823033.0], [152.10725, 186336.0]]}, {"scannumber": "1198", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H16N2O2", "inchikey": "IMIDOCRTMDIQIJ-UHFFFAOYSA-N", "smiles": "CN=C(Oc1ccc(c(c1)C)N(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"120.05733": "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False", "122.06016": "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO", "136.07611": "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True", "137.08363": "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False", "152.10725": "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Aminocarb_2", "retention_time": 1.13997, "precursor_mz": 209.129, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[120.05733, 247123.0], [122.06016, 2666029.0], [136.07611, 1253139.0], [137.08363, 12201258.0], [152.10725, 242082.0]]}, {"scannumber": "687", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H20N2O2", "inchikey": "WZZLDXDUQPOXNW-UHFFFAOYSA-N", "smiles": "CCCOC(=NCCCN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.0966": "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True", "102.05516": "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Propamocarb_1", "retention_time": 0.7535679, "precursor_mz": 189.1603, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.0966, 201548.0], [102.05516, 5038638.0]]}, {"scannumber": "1108", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H20N2O2", "inchikey": "WZZLDXDUQPOXNW-UHFFFAOYSA-N", "smiles": "CCCOC(=NCCCN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"86.0966": "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True", "102.05516": "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Propamocarb_2", "retention_time": 1.081971, "precursor_mz": 189.1603, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[86.0966, 107829.0], [102.05516, 2507023.0]]}, {"scannumber": "711", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15N3O2", "inchikey": "MYPKGPZHHQEODQ-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cccc(c1)N=CN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"93.03365": "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "107.04935": "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "118.04142": "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O", "120.04462": "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True", "121.03984": "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O", "122.06016": "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True", "165.1024": "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Formetanate_1", "retention_time": 0.7730471, "precursor_mz": 222.1239, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[93.03365, 1796.0], [107.04935, 1981.0], [111.04435, 82262.0], [118.04142, 1927.0], [120.04462, 150907.0], [121.03984, 67610.0], [122.06016, 5909.0], [122.75254, 1678.0], [150.98424, 1930.0], [165.1024, 143887.0], [173.50876, 2616.0], [200.05632, 2056.0], [208.52768, 2170.0]]}, {"scannumber": "1161", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15N3O2", "inchikey": "MYPKGPZHHQEODQ-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cccc(c1)N=CN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.03365": "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "107.04935": "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "115.05429": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06996": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.04177": "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O", "120.04462": "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True", "121.03984": "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O", "122.06016": "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True", "124.07605": "Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True", "135.04427": "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2", "145.06488": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "165.1024": "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Formetanate_2", "retention_time": 1.13043, "precursor_mz": 222.1239, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[91.05441, 6330.0], [93.03365, 27201.0], [107.04935, 4024.0], [111.04435, 131558.0], [115.05429, 3711.0], [117.06996, 5571.0], [118.04177, 4476.0], [120.04462, 274740.0], [121.03984, 113412.0], [122.06016, 7843.0], [124.07605, 4049.0], [135.04427, 4178.0], [145.06488, 3067.0], [164.95049, 3848.0], [165.1024, 263802.0]]}, {"scannumber": "1328", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H18N2O2", "inchikey": "YNEVBPNZHBAYOA-UHFFFAOYSA-N", "smiles": "CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"134.07283": "Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False", "136.07611": "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO", "150.092": "Theoretical m/z 150.091343, Mass diff 0.001 (4.38 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True", "151.09932": "Theoretical m/z 151.099168, Mass diff 0 (1.01 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False", "166.12282": "Theoretical m/z 166.122633, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=C(C1)C)N(C)C)C, Annotation [C10H15NO+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Mexacarbate", "retention_time": 1.682191, "precursor_mz": 223.1443, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[134.07283, 2632951.0], [136.07611, 26036728.0], [150.092, 1572118.0], [151.09932, 54847764.0], [166.12282, 1541928.0]]}, {"scannumber": "3999", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H21N2OCl", "inchikey": "OGYFATSSENRIKG-UHFFFAOYSA-N", "smiles": "Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"89.03881": "Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "94.06543": "Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "106.06545": "Theoretical m/z 106.065123, Mass diff 0 (3.09 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N+H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Monceren", "retention_time": 7.14553, "precursor_mz": 329.1426, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[89.03881, 550831.0], [94.06543, 635265.0], [106.06545, 446416.0], [125.01307, 512150.0], [125.01532, 37442116.0]]}, {"scannumber": "2271", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H16N2O4", "inchikey": "WZJZMXBKUWKXTQ-UHFFFAOYSA-N", "smiles": "CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"136.03947": "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True", "154.04993": "Theoretical m/z 154.049864, Mass diff 0 (0.43 ppm), SMILES OC(O)=NC=1C=CC=C(O)C1, Annotation [C7H7NO3+H]+, Rule of HR True", "182.08162": "Theoretical m/z 182.081175, Mass diff 0 (2.45 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OCC, Annotation [C9H11NO3+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Desmedipham", "retention_time": 6.430396, "precursor_mz": 301.1192, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[136.03947, 1773399.0], [154.04993, 1002798.0], [182.08162, 6480130.0]]}, {"scannumber": "2458", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H16N2O4", "inchikey": "IDOWTHOLJBTAFI-UHFFFAOYSA-N", "smiles": "COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "ionization": "ESI+", "license": "CC BY-NC", "peak_comments": {"136.03947": "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True", "168.06587": "Theoretical m/z 168.065519, Mass diff 0 (2.09 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OC, Annotation [C8H9NO3+H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Phenmedipham", "retention_time": 6.570995, "precursor_mz": 301.1185, "adduct": "[M+H]+", "instrument_type": "LC-ESI-Orbitrap", "peaks_json": [[136.03947, 2596929.0], [168.06587, 7038054.0]]}], "queries": [{"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "45", "compound_name": "C019", "retention_time": 688.11, "retention_index": 4135.446429, "peaks_json": [[70.261357375322, 1769331.0], [82.0777101637279, 1721684.0], [92.0256956423549, 1063403.0], [104.057597689888, 2564581.0], [106.07773010104, 1697865.0], [118.073139793174, 3070732.0], [135.080430341161, 1465718.0], [144.946939559008, 1208427.0], [145.046705119092, 2856482.0], [164.985419247789, 16217649.0], [179.033979756352, 10865004.0], [180.980322946522, 4830502.0], [191.070496682473, 3188459.0], [192.078428243192, 3993484.0], [194.04893073403, 5942766.0], [195.046783458568, 4544081.0], [211.026857856803, 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--- a/test-data/split/chunk-size/chunk_0.msp Thu May 25 09:06:20 2023 +0000 +++ b/test-data/split/chunk-size/chunk_0.msp Tue Jun 27 14:29:16 2023 +0000 @@ -1,9 +1,6 @@ SYNONYM: 1-NITROPYRENE -DB#: JP000001 INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N -MW: 247.063328528 FORMULA: C16H9NO2 -ACCESSION: JP000001 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 @@ -19,6 +16,8 @@ MOLECULAR_FORMULA: C16H9NO2 TOTAL_EXACT_MASS: 247.063328528 COMPOUND_NAME: 1-NITROPYRENE +SPECTRUM_ID: JP000001 +NOMINAL_MASS: 247.063328528 PRECURSOR_MZ: 0.0 PARENT_MASS: 247.06333 NUM PEAKS: 75 @@ -99,11 +98,8 @@ 248.0 10.16 SYNONYM: 2,4-DINITROPHENOL -DB#: JP000002 INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N -MW: 184.01202122799998 FORMULA: C6H4N2O5 -ACCESSION: JP000002 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 @@ -119,6 +115,8 @@ MOLECULAR_FORMULA: C6H4N2O5 TOTAL_EXACT_MASS: 184.01202122799998 COMPOUND_NAME: 2,4-DINITROPHENOL +SPECTRUM_ID: JP000002 +NOMINAL_MASS: 184.01202122799998 PRECURSOR_MZ: 0.0 PARENT_MASS: 184.01202 NUM PEAKS: 64 @@ -188,11 +186,8 @@ 186.0 1.34 SYNONYM: 3,4-DICHLOROPHENOL -DB#: JP000003 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N -MW: 161.963920108 FORMULA: C6H4Cl2O -ACCESSION: JP000003 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 @@ -208,6 +203,8 @@ MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 COMPOUND_NAME: 3,4-DICHLOROPHENOL +SPECTRUM_ID: JP000003 +NOMINAL_MASS: 161.963920108 PRECURSOR_MZ: 0.0 PARENT_MASS: 161.96392 NUM PEAKS: 36 @@ -249,11 +246,8 @@ 166.0 9.78 SYNONYM: 2,5-DICHLOROPHENOL -DB#: JP000004 INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N -MW: 161.963920108 FORMULA: C6H4Cl2O -ACCESSION: JP000004 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 @@ -269,6 +263,8 @@ MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 COMPOUND_NAME: 2,5-DICHLOROPHENOL +SPECTRUM_ID: JP000004 +NOMINAL_MASS: 161.963920108 PRECURSOR_MZ: 0.0 PARENT_MASS: 161.96392 NUM PEAKS: 44
--- a/test-data/split/chunk-size/chunk_1.msp Thu May 25 09:06:20 2023 +0000 +++ b/test-data/split/chunk-size/chunk_1.msp Tue Jun 27 14:29:16 2023 +0000 @@ -1,9 +1,6 @@ SYNONYM: 2,6-DICHLOROPHENOL -DB#: JP000005 INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N -MW: 161.963920108 FORMULA: C6H4Cl2O -ACCESSION: JP000005 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 @@ -19,6 +16,8 @@ MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 COMPOUND_NAME: 2,6-DICHLOROPHENOL +SPECTRUM_ID: JP000005 +NOMINAL_MASS: 161.963920108 PRECURSOR_MZ: 0.0 PARENT_MASS: 161.96392 NUM PEAKS: 33 @@ -57,11 +56,8 @@ 166.0 9.91 SYNONYM: 2,3-DICHLOROPHENOL -DB#: JP000006 INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N -MW: 161.963920108 FORMULA: C6H4Cl2O -ACCESSION: JP000006 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 @@ -77,6 +73,8 @@ MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 COMPOUND_NAME: 2,3-DICHLOROPHENOL +SPECTRUM_ID: JP000006 +NOMINAL_MASS: 161.963920108 PRECURSOR_MZ: 0.0 PARENT_MASS: 161.96392 NUM PEAKS: 42 @@ -124,11 +122,8 @@ 166.0 7.58 SYNONYM: 2,4-DICHLOROPHENOL -DB#: JP000007 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N -MW: 161.963920108 FORMULA: C6H4Cl2O -ACCESSION: JP000007 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 @@ -144,6 +139,8 @@ MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 COMPOUND_NAME: 2,4-DICHLOROPHENOL +SPECTRUM_ID: JP000007 +NOMINAL_MASS: 161.963920108 PRECURSOR_MZ: 0.0 PARENT_MASS: 161.96392 NUM PEAKS: 37 @@ -186,11 +183,8 @@ 166.0 9.19 SYNONYM: 3,5-DICHLOROPHENOL -DB#: JP000008 INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N -MW: 161.963920108 FORMULA: C6H4Cl2O -ACCESSION: JP000008 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 @@ -206,6 +200,8 @@ MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 COMPOUND_NAME: 3,5-DICHLOROPHENOL +SPECTRUM_ID: JP000008 +NOMINAL_MASS: 161.963920108 PRECURSOR_MZ: 0.0 PARENT_MASS: 161.96392 NUM PEAKS: 32
--- a/test-data/split/chunk-size/chunk_2.msp Thu May 25 09:06:20 2023 +0000 +++ b/test-data/split/chunk-size/chunk_2.msp Tue Jun 27 14:29:16 2023 +0000 @@ -1,9 +1,6 @@ SYNONYM: 2,4,5-TRICHLOROPHENOL -DB#: JP000009 INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N -MW: 195.924947756 FORMULA: C6H3Cl3O -ACCESSION: JP000009 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 @@ -19,6 +16,8 @@ MOLECULAR_FORMULA: C6H3Cl3O TOTAL_EXACT_MASS: 195.924947756 COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL +SPECTRUM_ID: JP000009 +NOMINAL_MASS: 195.924947756 PRECURSOR_MZ: 0.0 PARENT_MASS: 195.92495 NUM PEAKS: 65 @@ -89,11 +88,8 @@ 202.0 3.15 SYNONYM: 2,4,6-TRICHLOROPHENOL -DB#: JP000010 INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N -MW: 195.924947756 FORMULA: C6H3Cl3O -ACCESSION: JP000010 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 @@ -109,6 +105,8 @@ MOLECULAR_FORMULA: C6H3Cl3O TOTAL_EXACT_MASS: 195.924947756 COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL +SPECTRUM_ID: JP000010 +NOMINAL_MASS: 195.924947756 PRECURSOR_MZ: 0.0 PARENT_MASS: 195.92495 NUM PEAKS: 66
--- a/test-data/split/num-chunks/chunk_0.msp Thu May 25 09:06:20 2023 +0000 +++ b/test-data/split/num-chunks/chunk_0.msp Tue Jun 27 14:29:16 2023 +0000 @@ -1,9 +1,6 @@ SYNONYM: 1-NITROPYRENE -DB#: JP000001 INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N -MW: 247.063328528 FORMULA: C16H9NO2 -ACCESSION: JP000001 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 @@ -19,6 +16,8 @@ MOLECULAR_FORMULA: C16H9NO2 TOTAL_EXACT_MASS: 247.063328528 COMPOUND_NAME: 1-NITROPYRENE +SPECTRUM_ID: JP000001 +NOMINAL_MASS: 247.063328528 PRECURSOR_MZ: 0.0 PARENT_MASS: 247.06333 NUM PEAKS: 75 @@ -99,11 +98,8 @@ 248.0 10.16 SYNONYM: 3,4-DICHLOROPHENOL -DB#: JP000003 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N -MW: 161.963920108 FORMULA: C6H4Cl2O -ACCESSION: JP000003 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 @@ -119,6 +115,8 @@ MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 COMPOUND_NAME: 3,4-DICHLOROPHENOL +SPECTRUM_ID: JP000003 +NOMINAL_MASS: 161.963920108 PRECURSOR_MZ: 0.0 PARENT_MASS: 161.96392 NUM PEAKS: 36 @@ -160,11 +158,8 @@ 166.0 9.78 SYNONYM: 2,6-DICHLOROPHENOL -DB#: JP000005 INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N -MW: 161.963920108 FORMULA: C6H4Cl2O -ACCESSION: JP000005 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 @@ -180,6 +175,8 @@ MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 COMPOUND_NAME: 2,6-DICHLOROPHENOL +SPECTRUM_ID: JP000005 +NOMINAL_MASS: 161.963920108 PRECURSOR_MZ: 0.0 PARENT_MASS: 161.96392 NUM PEAKS: 33 @@ -218,11 +215,8 @@ 166.0 9.91 SYNONYM: 2,4-DICHLOROPHENOL -DB#: JP000007 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N -MW: 161.963920108 FORMULA: C6H4Cl2O -ACCESSION: JP000007 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 @@ -238,6 +232,8 @@ MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 COMPOUND_NAME: 2,4-DICHLOROPHENOL +SPECTRUM_ID: JP000007 +NOMINAL_MASS: 161.963920108 PRECURSOR_MZ: 0.0 PARENT_MASS: 161.96392 NUM PEAKS: 37 @@ -280,11 +276,8 @@ 166.0 9.19 SYNONYM: 2,4,5-TRICHLOROPHENOL -DB#: JP000009 INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N -MW: 195.924947756 FORMULA: C6H3Cl3O -ACCESSION: JP000009 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 @@ -300,6 +293,8 @@ MOLECULAR_FORMULA: C6H3Cl3O TOTAL_EXACT_MASS: 195.924947756 COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL +SPECTRUM_ID: JP000009 +NOMINAL_MASS: 195.924947756 PRECURSOR_MZ: 0.0 PARENT_MASS: 195.92495 NUM PEAKS: 65
--- a/test-data/split/num-chunks/chunk_1.msp Thu May 25 09:06:20 2023 +0000 +++ b/test-data/split/num-chunks/chunk_1.msp Tue Jun 27 14:29:16 2023 +0000 @@ -1,9 +1,6 @@ SYNONYM: 2,4-DINITROPHENOL -DB#: JP000002 INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N -MW: 184.01202122799998 FORMULA: C6H4N2O5 -ACCESSION: JP000002 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 @@ -19,6 +16,8 @@ MOLECULAR_FORMULA: C6H4N2O5 TOTAL_EXACT_MASS: 184.01202122799998 COMPOUND_NAME: 2,4-DINITROPHENOL +SPECTRUM_ID: JP000002 +NOMINAL_MASS: 184.01202122799998 PRECURSOR_MZ: 0.0 PARENT_MASS: 184.01202 NUM PEAKS: 64 @@ -88,11 +87,8 @@ 186.0 1.34 SYNONYM: 2,5-DICHLOROPHENOL -DB#: JP000004 INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N -MW: 161.963920108 FORMULA: C6H4Cl2O -ACCESSION: JP000004 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 @@ -108,6 +104,8 @@ MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 COMPOUND_NAME: 2,5-DICHLOROPHENOL +SPECTRUM_ID: JP000004 +NOMINAL_MASS: 161.963920108 PRECURSOR_MZ: 0.0 PARENT_MASS: 161.96392 NUM PEAKS: 44 @@ -157,11 +155,8 @@ 166.0 8.78 SYNONYM: 2,3-DICHLOROPHENOL -DB#: JP000006 INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N -MW: 161.963920108 FORMULA: C6H4Cl2O -ACCESSION: JP000006 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 @@ -177,6 +172,8 @@ MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 COMPOUND_NAME: 2,3-DICHLOROPHENOL +SPECTRUM_ID: JP000006 +NOMINAL_MASS: 161.963920108 PRECURSOR_MZ: 0.0 PARENT_MASS: 161.96392 NUM PEAKS: 42 @@ -224,11 +221,8 @@ 166.0 7.58 SYNONYM: 3,5-DICHLOROPHENOL -DB#: JP000008 INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N -MW: 161.963920108 FORMULA: C6H4Cl2O -ACCESSION: JP000008 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 @@ -244,6 +238,8 @@ MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 COMPOUND_NAME: 3,5-DICHLOROPHENOL +SPECTRUM_ID: JP000008 +NOMINAL_MASS: 161.963920108 PRECURSOR_MZ: 0.0 PARENT_MASS: 161.96392 NUM PEAKS: 32 @@ -281,11 +277,8 @@ 166.0 9.68 SYNONYM: 2,4,6-TRICHLOROPHENOL -DB#: JP000010 INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N -MW: 195.924947756 FORMULA: C6H3Cl3O -ACCESSION: JP000010 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 @@ -301,6 +294,8 @@ MOLECULAR_FORMULA: C6H3Cl3O TOTAL_EXACT_MASS: 195.924947756 COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL +SPECTRUM_ID: JP000010 +NOMINAL_MASS: 195.924947756 PRECURSOR_MZ: 0.0 PARENT_MASS: 195.92495 NUM PEAKS: 66
--- a/test-data/split/one-per-file/1NITROPYRENE.msp Thu May 25 09:06:20 2023 +0000 +++ b/test-data/split/one-per-file/1NITROPYRENE.msp Tue Jun 27 14:29:16 2023 +0000 @@ -1,9 +1,6 @@ SYNONYM: 1-NITROPYRENE -DB#: JP000001 INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N -MW: 247.063328528 FORMULA: C16H9NO2 -ACCESSION: JP000001 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 @@ -19,7 +16,9 @@ MOLECULAR_FORMULA: C16H9NO2 TOTAL_EXACT_MASS: 247.063328528 COMPOUND_NAME: 1-NITROPYRENE -PRECURSOR_MZ: 0 +SPECTRUM_ID: JP000001 +NOMINAL_MASS: 247.063328528 +PRECURSOR_MZ: 0.0 PARENT_MASS: 247.06333 NUM PEAKS: 75 51.0 2.66
--- a/test-data/split/one-per-file/23DICHLOROPHENOL.msp Thu May 25 09:06:20 2023 +0000 +++ b/test-data/split/one-per-file/23DICHLOROPHENOL.msp Tue Jun 27 14:29:16 2023 +0000 @@ -1,9 +1,6 @@ SYNONYM: 2,3-DICHLOROPHENOL -DB#: JP000006 INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N -MW: 161.963920108 FORMULA: C6H4Cl2O -ACCESSION: JP000006 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 @@ -19,7 +16,9 @@ MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 COMPOUND_NAME: 2,3-DICHLOROPHENOL -PRECURSOR_MZ: 0 +SPECTRUM_ID: JP000006 +NOMINAL_MASS: 161.963920108 +PRECURSOR_MZ: 0.0 PARENT_MASS: 161.96392 NUM PEAKS: 42 51.0 4.43
--- a/test-data/split/one-per-file/245TRICHLOROPHENOL.msp Thu May 25 09:06:20 2023 +0000 +++ b/test-data/split/one-per-file/245TRICHLOROPHENOL.msp Tue Jun 27 14:29:16 2023 +0000 @@ -1,9 +1,6 @@ SYNONYM: 2,4,5-TRICHLOROPHENOL -DB#: JP000009 INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N -MW: 195.924947756 FORMULA: C6H3Cl3O -ACCESSION: JP000009 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 @@ -19,7 +16,9 @@ MOLECULAR_FORMULA: C6H3Cl3O TOTAL_EXACT_MASS: 195.924947756 COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL -PRECURSOR_MZ: 0 +SPECTRUM_ID: JP000009 +NOMINAL_MASS: 195.924947756 +PRECURSOR_MZ: 0.0 PARENT_MASS: 195.92495 NUM PEAKS: 65 51.0 2.58
--- a/test-data/split/one-per-file/246TRICHLOROPHENOL.msp Thu May 25 09:06:20 2023 +0000 +++ b/test-data/split/one-per-file/246TRICHLOROPHENOL.msp Tue Jun 27 14:29:16 2023 +0000 @@ -1,9 +1,6 @@ SYNONYM: 2,4,6-TRICHLOROPHENOL -DB#: JP000010 INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N -MW: 195.924947756 FORMULA: C6H3Cl3O -ACCESSION: JP000010 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 @@ -19,7 +16,9 @@ MOLECULAR_FORMULA: C6H3Cl3O TOTAL_EXACT_MASS: 195.924947756 COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL -PRECURSOR_MZ: 0 +SPECTRUM_ID: JP000010 +NOMINAL_MASS: 195.924947756 +PRECURSOR_MZ: 0.0 PARENT_MASS: 195.92495 NUM PEAKS: 66 53.0 14.63
--- a/test-data/split/one-per-file/24DICHLOROPHENOL.msp Thu May 25 09:06:20 2023 +0000 +++ b/test-data/split/one-per-file/24DICHLOROPHENOL.msp Tue Jun 27 14:29:16 2023 +0000 @@ -1,9 +1,6 @@ SYNONYM: 2,4-DICHLOROPHENOL -DB#: JP000007 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N -MW: 161.963920108 FORMULA: C6H4Cl2O -ACCESSION: JP000007 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 @@ -19,7 +16,9 @@ MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 COMPOUND_NAME: 2,4-DICHLOROPHENOL -PRECURSOR_MZ: 0 +SPECTRUM_ID: JP000007 +NOMINAL_MASS: 161.963920108 +PRECURSOR_MZ: 0.0 PARENT_MASS: 161.96392 NUM PEAKS: 37 51.0 3.07
--- a/test-data/split/one-per-file/24DINITROPHENOL.msp Thu May 25 09:06:20 2023 +0000 +++ b/test-data/split/one-per-file/24DINITROPHENOL.msp Tue Jun 27 14:29:16 2023 +0000 @@ -1,9 +1,6 @@ SYNONYM: 2,4-DINITROPHENOL -DB#: JP000002 INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N -MW: 184.01202122799998 FORMULA: C6H4N2O5 -ACCESSION: JP000002 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 @@ -19,7 +16,9 @@ MOLECULAR_FORMULA: C6H4N2O5 TOTAL_EXACT_MASS: 184.01202122799998 COMPOUND_NAME: 2,4-DINITROPHENOL -PRECURSOR_MZ: 0 +SPECTRUM_ID: JP000002 +NOMINAL_MASS: 184.01202122799998 +PRECURSOR_MZ: 0.0 PARENT_MASS: 184.01202 NUM PEAKS: 64 51.0 27.22
--- a/test-data/split/one-per-file/25DICHLOROPHENOL.msp Thu May 25 09:06:20 2023 +0000 +++ b/test-data/split/one-per-file/25DICHLOROPHENOL.msp Tue Jun 27 14:29:16 2023 +0000 @@ -1,9 +1,6 @@ SYNONYM: 2,5-DICHLOROPHENOL -DB#: JP000004 INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N -MW: 161.963920108 FORMULA: C6H4Cl2O -ACCESSION: JP000004 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 @@ -19,7 +16,9 @@ MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 COMPOUND_NAME: 2,5-DICHLOROPHENOL -PRECURSOR_MZ: 0 +SPECTRUM_ID: JP000004 +NOMINAL_MASS: 161.963920108 +PRECURSOR_MZ: 0.0 PARENT_MASS: 161.96392 NUM PEAKS: 44 51.0 5.05
--- a/test-data/split/one-per-file/26DICHLOROPHENOL.msp Thu May 25 09:06:20 2023 +0000 +++ b/test-data/split/one-per-file/26DICHLOROPHENOL.msp Tue Jun 27 14:29:16 2023 +0000 @@ -1,9 +1,6 @@ SYNONYM: 2,6-DICHLOROPHENOL -DB#: JP000005 INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N -MW: 161.963920108 FORMULA: C6H4Cl2O -ACCESSION: JP000005 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 @@ -19,7 +16,9 @@ MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 COMPOUND_NAME: 2,6-DICHLOROPHENOL -PRECURSOR_MZ: 0 +SPECTRUM_ID: JP000005 +NOMINAL_MASS: 161.963920108 +PRECURSOR_MZ: 0.0 PARENT_MASS: 161.96392 NUM PEAKS: 33 53.0 7.25
--- a/test-data/split/one-per-file/34DICHLOROPHENOL.msp Thu May 25 09:06:20 2023 +0000 +++ b/test-data/split/one-per-file/34DICHLOROPHENOL.msp Tue Jun 27 14:29:16 2023 +0000 @@ -1,9 +1,6 @@ SYNONYM: 3,4-DICHLOROPHENOL -DB#: JP000003 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N -MW: 161.963920108 FORMULA: C6H4Cl2O -ACCESSION: JP000003 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 @@ -19,7 +16,9 @@ MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 COMPOUND_NAME: 3,4-DICHLOROPHENOL -PRECURSOR_MZ: 0 +SPECTRUM_ID: JP000003 +NOMINAL_MASS: 161.963920108 +PRECURSOR_MZ: 0.0 PARENT_MASS: 161.96392 NUM PEAKS: 36 51.0 2.25
--- a/test-data/split/one-per-file/35DICHLOROPHENOL.msp Thu May 25 09:06:20 2023 +0000 +++ b/test-data/split/one-per-file/35DICHLOROPHENOL.msp Tue Jun 27 14:29:16 2023 +0000 @@ -1,9 +1,6 @@ SYNONYM: 3,5-DICHLOROPHENOL -DB#: JP000008 INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N -MW: 161.963920108 FORMULA: C6H4Cl2O -ACCESSION: JP000008 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH LICENSE: CC BY-NC-SA INSTRUMENT: VARIAN MAT-44 @@ -19,7 +16,9 @@ MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 COMPOUND_NAME: 3,5-DICHLOROPHENOL -PRECURSOR_MZ: 0 +SPECTRUM_ID: JP000008 +NOMINAL_MASS: 161.963920108 +PRECURSOR_MZ: 0.0 PARENT_MASS: 161.96392 NUM PEAKS: 32 51.0 1.24