# HG changeset patch
# User recetox
# Date 1687875874 0
# Node ID f04610d25411606b7ff714303e561fe8cc4c4e3a
# Parent 1532aa36c89df1c87473970665061f6c47e1ba70
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
diff -r 1532aa36c89d -r f04610d25411 formatter.py
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/formatter.py Tue Jun 27 14:24:34 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()
diff -r 1532aa36c89d -r f04610d25411 help.xml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/help.xml Tue Jun 27 14:24:34 2023 +0000
@@ -0,0 +1,58 @@
+
+
+ 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.
+
+
+
+
+
+
+
+
+
\ No newline at end of file
diff -r 1532aa36c89d -r f04610d25411 macros.xml
--- a/macros.xml Thu May 25 09:07:17 2023 +0000
+++ b/macros.xml Tue Jun 27 14:24:34 2023 +0000
@@ -1,5 +1,5 @@
- 0.17.0
+ 0.20.0
@@ -31,69 +31,75 @@
-
-
+
+ matchms
+
+
- Upstream Tools
- +-----------+---------------+--------+-----------+
- | Name | Output File | Format | Parameter |
- +===========+===============+========+===========+
- | RAMClustR | Mass spectra | msp | references|
- +-----------+---------------+--------+-----------+
- | RAMClustR | Mass spectra | msp | queries |
- +-----------+---------------+--------+-----------+
+
+
+
+
+
+
- Downstream Tools
- The output is a JSON file containing serialized matchMS Scores object. The file can be processed by **matchMS output formatter**.
- ]]>
-
-
-
-
+
+
- matchMS similarity
-
- **Downstream Tools**
-
- The output is a network-graph file that can be visualized using graph visualization software (e.g., Cytoscape).
- ]]>
-
-
-
-
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
- Output Table Format
- +----------+-----------+---------+--------+
- | query | reference | matches | scores |
- +==========+===========+=========+========+
- | C001 | Glycine | 6 | 0.5 |
- +----------+-----------+---------+--------+
- | C002 | Glycine | 3 | 0.34 |
- +----------+-----------+---------+--------+
- | ... | ... | ... | ... |
- +----------+-----------+---------+--------+
- ]]>
-
-
-
-
- 10.5281/zenodo.7178586
- 10.21105/joss.02411
-
-
+
+
+ 10.5281/zenodo.7178586
+ 10.21105/joss.02411
+
+
+
+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
+
+
+
+from matchms import set_matchms_logger_level
+set_matchms_logger_level("WARNING")
+
diff -r 1532aa36c89d -r f04610d25411 matchms_filtering_wrapper.py
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/matchms_filtering_wrapper.py Tue Jun 27 14:24:34 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:])
diff -r 1532aa36c89d -r f04610d25411 matchms_metadata_export.xml
--- a/matchms_metadata_export.xml Thu May 25 09:07:17 2023 +0000
+++ b/matchms_metadata_export.xml Tue Jun 27 14:24:34 2023 +0000
@@ -1,11 +1,14 @@
-
+
extract all metadata from mass spectra file to tabular format
macros.xml
+ help.xml
+
+
- matchms
+ matchms
-import pandas
from matchms.importing import load_from_msp, load_from_mgf
from matchms.exporting.metadata_export import export_metadata_as_csv
@@ -45,15 +47,15 @@
-
+
+ Documentation
+ Mass spectral libraries are often stored in various formats, such as `msp`, `mgf` or `json`.
+ This tool can be used to export the metadata accompanying the actual spectral to a tabular file,
+ creating a column for each attribute and a row for each spectrum.
+ All keys which are present in at least one spectrum are contained in the output.
+
+ @HELP_matchms@
+
diff -r 1532aa36c89d -r f04610d25411 matchms_networking_wrapper.py
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/matchms_networking_wrapper.py Tue Jun 27 14:24:34 2023 +0000
@@ -0,0 +1,39 @@
+import argparse
+import sys
+
+from matchms.importing import scores_from_json
+from matchms.networking import SimilarityNetwork
+
+
+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("output_filename", type=str, help="Path where to store the output similarity network.")
+ args = parser.parse_args()
+
+ scores = scores_from_json(args.scores)
+
+ network = SimilarityNetwork(identifier_key=args.identifier,
+ top_n=args.top_n,
+ max_links=args.max_links,
+ score_cutoff=args.score_cutoff,
+ link_method=args.link_method,
+ keep_unconnected_nodes=args.keep_unconnected_nodes)
+
+ network.create_network(scores, args.score_name)
+ network.export_to_file(filename=args.output_filename, graph_format=args.graph_format)
+
+ return 0
+
+
+if __name__ == "__main__":
+ main(argv=sys.argv[1:])
+ pass
diff -r 1532aa36c89d -r f04610d25411 matchms_similarity_wrapper.py
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/matchms_similarity_wrapper.py Tue Jun 27 14:24:34 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
diff -r 1532aa36c89d -r f04610d25411 matchms_split.py
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/matchms_split.py Tue Jun 27 14:24:34 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"))
diff -r 1532aa36c89d -r f04610d25411 test-data/convert/harmonized_msp_out.msp
--- a/test-data/convert/harmonized_msp_out.msp Thu May 25 09:07:17 2023 +0000
+++ b/test-data/convert/harmonized_msp_out.msp Tue Jun 27 14:24:34 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
diff -r 1532aa36c89d -r f04610d25411 test-data/convert/harmonized_msp_peakcomments_out.msp
--- a/test-data/convert/harmonized_msp_peakcomments_out.msp Thu May 25 09:07:17 2023 +0000
+++ b/test-data/convert/harmonized_msp_peakcomments_out.msp Tue Jun 27 14:24:34 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"
diff -r 1532aa36c89d -r f04610d25411 test-data/fingerprints/cosine.json
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/fingerprints/cosine.json Tue Jun 27 14:24:34 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", "